smiles,mol_id,MUV-466,MUV-548,MUV-600,MUV-644,MUV-652,MUV-689,MUV-692,MUV-712,MUV-713,MUV-733,MUV-737,MUV-810,MUV-832,MUV-846,MUV-852,MUV-858,MUV-859
Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1,CID650753,0.0,,,,,,,,0.0,,,,,0.0,,,0.0
O=C(CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1,CID648891,,,,,,,0.0,,,0.0,,,,,,0.0,
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1,CID648890,,,0.0,0.0,0.0,,,,,,0.0,,,0.0,0.0,,0.0
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nc2ccccc2s1,CID5309384,0.0,,,,,,,0.0,,,,,,,,0.0,
c1ccc(-c2nnc(Cn3c4ccccc4c4nc5ccccc5nc43)o2)cc1,CID2234193,,,,,,,,,,0.0,,0.0,,,,0.0,
O=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1,CID2341506,,,,,,,,,0.0,,,,,,,,
O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,CID3238360,,,,0.0,0.0,0.0,,,,,,0.0,0.0,,,,
Cc1ccc2nc(NC(=O)c3ccccn3)sc2c1,CID2444453,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2)cc1,CID3550503,,,,,,,,,,,,,,0.0,,,
N#Cc1cccc(-n2nnnc2-c2ccc3c(c2)OCO3)c1,CID653229,,,,,,,,,,,,0.0,,,0.0,,
Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)no1,CID2567463,,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,,,0.0,0.0,
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,CID2221391,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc21,CID1970948,,,,0.0,,,,0.0,0.0,,,,0.0,,,,0.0
CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c1C,CID2998041,0.0,,,,,,,,,,,,,,,,
CC1CCCCC1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,CID2998043,0.0,,,,0.0,,,0.0,,,,,,,,,
Cc1noc(C)c1CN1C(=O)NC2(CCc3ccccc3C2)C1=O,CID2998044,,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,
CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,CID2998047,,,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,0.0,
Nn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O,CID2998048,,,,,,,,,0.0,,,,0.0,0.0,,,
COc1ccc(Cc2n[nH]c(=S)o2)cc1,CID1133112,,,,,,,,,,,,,,,0.0,,
CSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,CID2999938,,,,,0.0,,,,,,,0.0,,,,,
COc1ccc(C(CNC(=O)c2ccc(OCC3CCCO3)cc2)N2CCOCC2)cc1,CID2999939,,,,,,,,0.0,,,,0.0,,,,,
Cn1ccnc1SCC(=O)Nc1nc2ccccc2s1,CID971857,,,,,,,,,,,,,,,0.0,,
COc1ccccc1N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1,CID3240458,,0.0,,,,,,,,0.0,,,,,,,
COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1,CID5524499,,,,,,,,,,,,0.0,,,,,
O=C1CSC(c2ccncc2)N1Cc1ccco1,CID2999932,,0.0,0.0,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)no1,CID2999933,,,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,,,
O=C(NCc1cccnc1)C(=O)NC1CCCCC1,CID2844377,,,,,,,,,,,,,,0.0,,,
CCCc1cc(=O)nc(SCc2cc(=O)oc3c(C)c(C)ccc23)[nH]1,CID2530044,,,,,,,,,,,,,,0.0,,,
O=C(CC(SCc1ccco1)c1ccc(O)cc1)c1cccs1,CID2999937,,,0.0,,,0.0,0.0,,,,,,,,,,
Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O,CID2530041,,,,,,,,,,,,0.0,,,,,
CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1,CID3700333,,0.0,,,,,,,,,,,0.0,,,,
CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21,CID3239380,,,,,,,,0.0,0.0,,0.0,,,,,,0.0
COC(CNC(=O)c1cc(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c[nH]1)OC,CID1481485,,,,,,,,,,,,,,0.0,,,
O=C(CCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1nccs1,CID3205442,,,,,,,,,,,,,,0.0,,,
O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,CID669560,0.0,,,0.0,,,0.0,,0.0,0.0,,0.0,0.0,,,,
c1cncc(-c2nnc(C3CCCCC3)o2)c1,CID647706,0.0,,,,,,,,,,,,0.0,,0.0,,
Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)sc2c1,CID9550237,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,CID9550231,,,,,,,,,,,0.0,,,,,,
NC(=O)C1C(c2ccccc2)=C1c1ccccc1,CID347384,,,0.0,0.0,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1,CID2115665,,,,,,,,,,,0.0,,,,,,
Fc1ccc(C2C3=C(N=C4N=CNN42)c2ccccc2OC3c2ccncc2)cc1,CID5389420,0.0,,,,,,,,,,,,,,,,
O=C1C=CC=C/C1=C1\N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc2N1,CID5389422,,0.0,,,,0.0,,,,0.0,,,,,,,
O=C(c1cc2ccccn2n1)N1CCC2(CC1)OCCO2,CID3236535,,,0.0,,,,,,,,,,0.0,,,,
C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1,CID3236534,,,0.0,0.0,,,,,,,,0.0,,,,,
c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,CID3236538,,,,,,,0.0,,,,,0.0,,,,,
O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1,CID1346866,0.0,,,0.0,,0.0,0.0,,,0.0,,,,,0.0,,
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1,CID2170072,,,,,,,,,,,,,,0.0,,,
c1ccc(-n2nnc3ccccc32)nc1,CID151802,,,,,,,,0.0,,,,0.0,,,,,
Cc1cc(C)n2c(SCc3cccs3)nnc2n1,CID718021,,0.0,0.0,,0.0,,0.0,,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccco1,CID5307361,0.0,0.0,,,,,,,,,0.0,,,,,0.0,
CN1CCN(c2ccccc2NC(=O)Cc2cn(C)c3ccccc23)CC1,CID5307365,,,0.0,0.0,,,,0.0,,,,,,,,,
CCOC(=O)C1CCN(c2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,CID5307367,0.0,,,,,0.0,,,,,,,,,,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1,CID1226670,0.0,0.0,,,0.0,,,0.0,,,,,,,,0.0,0.0
Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12,CID649975,,,,,,,,,,,,,,,,0.0,
CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,CID3236391,,,,,,0.0,,0.0,,,,,,,,0.0,0.0
c1ccc2[nH]c(SN3CCOCC3)nc2c1,CID3236390,,0.0,,0.0,,,,0.0,,,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1,CID3236393,,,,,,,,,,0.0,,,0.0,,,,0.0
O=C(NC1CCCC1)C1c2ccccc2C(=O)N1C1CCCCC1,CID3236399,0.0,0.0,,0.0,,,,0.0,0.0,,,,0.0,,,,
Cc1occc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,CID868855,,,0.0,,,,,0.0,0.0,,,0.0,,,,,
O=C(c1ccco1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,CID2891723,,,,,,0.0,,,,,,,,,,,
N#Cc1nn(-c2ccccc2)nc1N1CCCCC1,CID3237660,,,0.0,,,,,,,,,,,,,,
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,CID830476,,,,,,,,,,,,,,0.0,0.0,,
Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1,CID1242202,,,,,,,,,,,0.0,,,,0.0,0.0,
O=C(NC1CCCCC1)c1noc2c1CCCCC2,CID3245435,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0,
CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1,CID3245433,,,0.0,,0.0,,,,,,,,,,,0.0,
O=C(CCS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,CID5216500,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C)n1-c1nccc(-c2ccco2)n1,CID4269491,,,,,,,,,,,,,,,0.0,,
O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2,CID2962212,0.0,,,,,,,,,,,,0.0,,,0.0,
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1,CID618573,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,CID2092924,,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,
O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCc2ccccc2C1,CID1208555,,,,,,,,,,,,0.0,,,,,
NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)co1,CID3244349,,,,,0.0,,,,,0.0,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)c2cnc3n(c2=O)CCS3)CC1,CID3244348,,,0.0,,,,,,,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCOCC2)cc1,CID1138680,,,,,,,,,,,0.0,,,,,,
COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12,CID3237004,,,,,0.0,,,,,0.0,,,,0.0,,,
COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)c(OC)c1,CID4668146,0.0,0.0,,,0.0,,,,,,,0.0,,,,,
CCOC(=O)c1ccc(COc2nc3ccccc3nc2-c2ccccc2NC(C)=O)o1,CID2220255,,,,,0.0,,,,0.0,,,0.0,0.0,,,,
Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,CID1020319,,,,0.0,0.0,,,,,,,,,,,,
O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1,CID674479,0.0,,,,,,,,0.0,,,0.0,,,,,
CC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1,CID5342621,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccccc1,CID2959090,,,,,,,,,,0.0,,,,,,,
COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC,CID1371703,,,,,,,,,,,,,,0.0,,,
O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1,CID2975111,,,,,,,,,,,,,,,,0.0,
CCN1C(=O)/C(=C\N2CCCc3ccccc32)SC1=S,CID664862,,,0.0,,0.0,,,,,0.0,,,,0.0,0.0,,
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1,CID664863,,0.0,0.0,,0.0,,,,0.0,,,0.0,,,,,
Cc1snc(SCC(=O)c2ccc(Cl)cc2)c1C#N,CID1482442,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,CID2672788,,,,,,,,,,0.0,,,,,,,
S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccc(Cl)cc1,CID1473457,,,,,,,,,,,,,,,0.0,,
Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1,CID1473456,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCOCC1,CID2971723,,,,,,,,,0.0,,0.0,,,,,,
Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,CID2940774,,,,,0.0,,,,,,,,,,,,
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2,CID2673389,,0.0,,,0.0,,,,0.0,,,,,,,,
Cc1ccccc1C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,CID2853516,,,,,,,,,,,,0.0,,,,,
CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1,CID2950052,,,,,,,,0.0,,,,0.0,,,,0.0,
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1,CID2372988,,,0.0,0.0,,0.0,0.0,,,,,,,,,,
CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C/NCC1CCCO1,CID5727455,0.0,,,,,0.0,,0.0,,,,,,,,,
CC(C)C(CCN1C(=O)CCC1=O)C1CCOC(C)(C)C1,CID666680,,,,,,,,,,0.0,,,,,,,
O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,CID2853692,0.0,,,,,,0.0,0.0,,0.0,0.0,,,,,,
CCN1C(=O)/C(=C\N2CCOCC2)SC1=S,CID1949546,,,,,,0.0,,,,0.0,,,,,,,
O=C(NCCCc1ccccc1)c1cccs1,CID2169712,,,,,,0.0,,,,,,,,,,,
COC1=CC=C/C(=C\NNC(=O)c2c(-c3ccccc3)noc2C)C1=O,CID5372738,,,,,,,,,,,,,,0.0,,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1,CID1246260,,,0.0,,0.0,,,,0.0,,,,,,,,
O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2,CID766918,,,,,,,,,,0.0,0.0,,,0.0,,,
Cc1occc1C(=O)N1CCC2(CC1)OCCO2,CID1246262,,,,,,,,,,0.0,,,0.0,0.0,0.0,0.0,
COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,CID2210206,,,,,,,,,,,,,,,0.0,,
O=C1OC2CC3CC1CC(O)(C3)C2,CID3239817,,,,,,,,,,,,,,0.0,,,0.0
COc1ccc2c(c1)[nH]c1c(=O)n(CC3CCCO3)cnc12,CID662474,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,,,
COc1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1,CID2467159,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1,CID4430834,,,,,,0.0,,,,0.0,,,,,,,
COC(=O)C1=C(NC(C)=O)CCS1,CID3643791,,,,,,,,,,,,,,,0.0,,
O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccs1,CID663102,0.0,,,,0.0,,,0.0,,,,,,,,,0.0
O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCO2,CID1246933,,,,,,,,0.0,0.0,0.0,,0.0,,,,,0.0
COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2,CID711930,,,,,,,0.0,,,,,,0.0,,,0.0,0.0
COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,CID654423,,,,,0.0,0.0,,0.0,,,0.0,,0.0,,,,0.0
CC1(C)NC(=O)N(CC(O)COc2ccccc2-c2ccccc2)C1=O,CID654421,,,,0.0,,,,,0.0,0.0,0.0,0.0,,,,,
c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1,CID1072152,,,,,,0.0,,,,,,0.0,,,,,
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)C1,CID2168448,,,,0.0,,,,0.0,,,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID2946020,,,,,0.0,,,0.0,,,,,,,,0.0,
Cn1c(SCC2CCCCC2)nnc1-c1ccncc1,CID656146,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,,0.0,
CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1,CID2125116,,,,,,,,,,,,0.0,,,0.0,,
CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID15945385,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1,CID15945384,,,,,,,,,,,,,,,0.0,,
CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,CID727674,,,,,,,,,,,,,,,0.0,,
CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1,CID2900003,,,,,0.0,,,,,,0.0,,,,,,0.0
O=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1,CID2400285,,,0.0,,,,,,0.0,,,,,0.0,,,
Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1,CID2209187,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1,CID1261872,,,,,,,,,,,,0.0,,,,,
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(Cc4ccco4)c3nc12,CID663167,0.0,0.0,,,,,,,,,,,,,,,
COc1ccc2c(C(=O)CN(C)C3CCCCC3)c[nH]c2c1,CID664450,0.0,,,,,,,,0.0,0.0,,,0.0,,,0.0,
CC1(C)Cc2c(c(-c3ccco3)nc3n[nH]c(N)c23)CO1,CID664452,,,,0.0,,,0.0,,,,,0.0,,0.0,0.0,,
CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21,CID664455,0.0,0.0,0.0,0.0,,,,,,,,,0.0,,,,
COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1,CID2338053,,,,,,,,,,,,,,0.0,,,
CCN1C(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)=NN/C1=C1/C=CC=CC1=O,CID5741947,,,,0.0,,,,,,,,,,,,,
O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1,CID1315619,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,,,
O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1,CID5741945,,0.0,,,,,,0.0,,0.0,,,,,,,
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2o1,CID2080363,,,,,0.0,,0.0,,,,,,,,,,
Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,CID943152,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,
c1nc(NC2CCCCCC2)c2[nH]cnc2n1,CID2155049,,,,,,,,0.0,,,,,0.0,0.0,,,0.0
CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1,CID4859563,,,,,,0.0,,,,,,,,,,,
c1ccc(CNc2ncnc3nc[nH]c23)nc1,CID2155046,,,0.0,,,,,,,,,0.0,0.0,,,,
Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,CID3656225,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccco1,CID732795,,,,,,,,,,,,,,0.0,,,
COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1,CID5156696,,,,,,0.0,,,,,,,,,,,
O=c1c2ccccc2nc2c3ccccc3ncn12,CID654482,,0.0,,,,0.0,0.0,,,0.0,,,0.0,,,,
COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2ccccc12,CID1339777,,,,,,,,,,,,0.0,,,,,
CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,CID1101280,,,,,,0.0,,,,,,,,,,,
CCOc1ncccc1C(=O)OCc1cn2cc(Cl)ccc2n1,CID2998538,0.0,,,0.0,,,0.0,,,,,,,,,,0.0
COc1cccc(-c2csc(N3CCN(C(=O)C4CCCCC4)CC3)n2)c1,CID646748,0.0,,0.0,0.0,,,,,,,,,0.0,,,0.0,
O=C(Cc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,CID646740,,0.0,0.0,0.0,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCn3ccnc3)c2C)cc1,CID2998536,,,,,,,,,,,,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2nccs2)cc1,CID647437,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21,CID3236808,,,,,,,0.0,,0.0,,,,,,,0.0,
O=C(C1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2,CID3236800,,,,0.0,,0.0,,,,,,,0.0,,,,
O=C(Nc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1,CID3236805,,,,,,0.0,,,0.0,,0.0,,0.0,,,,
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1,CID3236806,0.0,,,0.0,0.0,,,,0.0,,,,,,,,
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1,CID1217079,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(CN2CCN(Cc3ccc(C(=O)OC)o3)CC2)o1,CID652979,,,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,
COC(=O)c1ccc(CSc2nnc(CNC(=O)c3ccccc3F)o2)o1,CID3241532,,,,,,,0.0,0.0,,,,0.0,0.0,,,,
Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,CID6021157,,,,,,0.0,,,,,,,,,,,
CCc1nc2ccccc2c(=O)n1CCCCn1c(CC)nc2ccccc2c1=O,CID3241537,,,,,,,0.0,,,,,,,,,,
CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1CCN1CCOCC1,CID3241536,,,,,,,,,,,,,,,,,0.0
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1,CID2998564,,,,,,,,,,0.0,,,,,,0.0,0.0
O=C1C=CC=C/C1=C1\N=C(SCC(=O)N2CCCc3ccccc32)NN1,CID5770102,,,,,,0.0,,,,,,,,,,,
N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1,CID2998560,,,,,,,0.0,,0.0,,,,,,,,
CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCCC2C)c1O,CID2936520,,,,,,,,,,,,,,0.0,,,
N#Cc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1,CID2560290,,,,,,0.0,,,,,,,,,,,
Brc1cc2c(cc1COc1ccc(-c3nn[nH]n3)cc1)OCO2,CID2224723,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,
O=c1c2ccccc2nc2n1-c1ccccc1CCC2,CID900100,,,,,,,,0.0,,,0.0,,,,,0.0,
O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,CID900108,,,,,,,,,,,,,,,0.0,,
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,CID648468,,,,,0.0,,,,,,,,,,,,
O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1,CID2262705,,,,,,0.0,,,,,,,,,,,
Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br,CID4287298,,,,,,,,,,,,,,,0.0,,
COc1cc(C(=O)NCC(c2ccco2)N2CCCC2)ccc1OCc1c(C)noc1C,CID2999614,,,,,,,,,,,,,0.0,,,,0.0
O=C1N2c3ccccc3CCc3cccc(c32)C1(O)C(F)(F)F,CID2999612,,,,,,,,,,,,,,,,,0.0
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,CID651320,,,0.0,,0.0,0.0,0.0,,,,,,0.0,0.0,,,
CN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1,CID651328,0.0,,,,,,,0.0,0.0,,,,,,,,
S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,CID1263197,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2ccccn2)c(C)c1Oc1ccccc1O,CID2999618,0.0,0.0,,0.0,,,,0.0,,,0.0,,0.0,,,,
O=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,CID3226204,,,,,,,,,,,,0.0,,,,,
CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C,CID2113123,0.0,,0.0,,,,,,0.0,0.0,,,0.0,0.0,0.0,,
Cc1sc2nc(CN3CCOCC3)nc(NCCc3ccccc3)c2c1C,CID2113126,,,,,,0.0,,,,,,,,,,,
N#CCSc1sc(C#N)c(NC(=O)Cc2ccccc2)c1-c1ccccc1,CID2765914,,,,,,,,,,,,,,,0.0,,
N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1,CID2765911,,,,,,0.0,,,0.0,,,,,0.0,,,
CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(C)cc(=O)oc3c2)CC1,CID5308592,,,,,,,,,,,,0.0,,,,,
COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,CID991553,,,,,,,,,,,,,,,0.0,,
O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccccc3)n1)C2=O,CID2229604,,,,0.0,,,,,,,,,,,,,
Cc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1,CID2950594,,,,,,,,0.0,0.0,,,,,,,,0.0
Nc1c(N2CCCC2)cc(Cl)c2nonc12,CID667215,0.0,0.0,,,,,0.0,,,,,,0.0,,,0.0,0.0
Cc1[nH]c(=S)n(CC2CCCO2)c1C,CID2998943,,,,0.0,,,,,,,,,0.0,,,,
O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCc2cccs2)CC1,CID2998945,,,,,0.0,0.0,,,,,,,,,,,
COc1ccccc1NC1=NC(c2ccc(Cl)cc2)N=C(N)N1,CID2998946,,0.0,,,,,,,,,,,,,,0.0,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCC1CCCC1,CID2998948,0.0,,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,
CC1CCC(NC(=O)c2cnccn2)CC1,CID1448557,,,,,,,,,,,,0.0,,,0.0,,
CCCCC1=NN(C(=O)c2cocc2C)C(O)(C(F)(F)F)C1,CID3136873,,,,,,,,,0.0,,,,,,,,
CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN1C(=O)c2ccccc2C1=O,CID1300571,,0.0,,,,,0.0,,0.0,,,0.0,,,,,0.0
C/C(=N\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1,CID9551029,,,,,,,,,,0.0,,,,0.0,,,
CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C(N)=O)c1C,CID2163411,,,,,,,,,,,,,,0.0,,,
COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,CID1455671,,,,,,,,,,0.0,,,,,,,
O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NC1CCCCC1,CID3231120,,,,,,,,,,,,0.0,,,,,
Cc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,CID5309645,,,,0.0,,0.0,,,,,,,,,,,
CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC=C(c2ccccc2)CC1,CID5309640,,,,,,,,,,,,,,,,,0.0
CC1CCCC(C)N1C(=O)Cn1c(=O)sc2ccccc21,CID5309642,,,,,,,,0.0,,,,,,,,,
COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)c1,CID5309643,,,,0.0,,,,,,,,,,,,,
COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1OCc1ccccc1,CID1148134,0.0,,,,,0.0,,,0.0,,,0.0,,,,0.0,
CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)cc1,CID5389325,,0.0,,,,,0.0,,,,0.0,,,,,,
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cc1,CID5389324,,,0.0,0.0,,0.0,,,,0.0,,,0.0,,,,
O=C1c2ccccc2-c2nccnc21,CID3145892,,0.0,,,,,,0.0,,,,,,,,,
CN(C(=O)Nc1ccc(Cl)cc1)c1c2c(nn1C)CCCC2,CID2800079,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3F)on2)n1,CID16190079,,,,,,,,,,,,,,0.0,,,
O=C(Cn1cnc2ccccc21)OCC(=O)N1CCc2ccccc2C1,CID2408673,,,,,0.0,0.0,,,0.0,,,,,,0.0,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCCCC3)cnc21,CID3238755,,,0.0,,,0.0,,0.0,,,,0.0,,,,,
O=C(Nc1cccnc1N1CCOCC1)c1ccco1,CID653844,,,,,,,,0.0,0.0,,,0.0,,,,,
Cc1cc(NC(=O)Nc2cccs2)no1,CID3239581,,0.0,,,,,,,,,,,,,,,0.0
COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2C)cc1OC,CID4153844,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,CID3236857,,,,,,,,,,0.0,0.0,,,,,0.0,
CCCS(=O)(=O)N1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1,CID3236854,,,,,,,0.0,0.0,,,0.0,,,,,,
O=C(OCC(=O)c1cccs1)C1=COCCO1,CID2355260,,,0.0,,,,0.0,,,,,0.0,,0.0,,,
CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23,CID1582019,,,,,,,,0.0,,0.0,,,,,,,
O=C(C1CCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID3860526,0.0,,,,,,,,,,,,0.0,,,,
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1,CID2225604,,,,,,,,,,,,,,0.0,,,
CN(c1ccccc1)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1,CID2225605,,,,,,0.0,,,,,,,,,,,
Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1,CID3236477,,,,,,,,,0.0,,0.0,,,,,,
O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1,CID3239588,0.0,,,,,0.0,,,,,,0.0,,,,0.0,0.0
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C,CID2948527,,,,,,,,,0.0,,,,,,,,
CC(=O)Nc1nonc1NC(=O)COc1ccccc1,CID939343,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CN2CCOCC2)c2ccccc21,CID660924,,,,,,,,0.0,,,,,,,,,
O=C(Nc1ncccn1)c1cccs1,CID660921,,,,,,,,,,0.0,0.0,,,,,0.0,
N#CCc1nc(CSc2nc3ccccc3o2)cs1,CID914556,0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,0.0,0.0,0.0,,
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1,CID2093999,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1,CID3324875,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1Cc1ccccc1,CID2530255,,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,0.0,,,0.0,
COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1,CID2490118,,,,,0.0,,,,,0.0,,0.0,,0.0,,,
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1,CID2876008,,0.0,,,,,,0.0,,,,,,,,0.0,
O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1,CID3515999,,,,,,,,,,,,,,,,0.0,
S=c1[nH]nc(C2CC2)n1Cc1ccco1,CID2470561,,,,,,,,,,,,0.0,,,,,
c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1,CID3210068,,,,,,,,,,,,,,0.0,,,
CC1(C)CC2CC(C)(CN2C(=O)CCCN2C(=O)c3ccccc3C2=O)C1,CID2928619,,0.0,,,0.0,,,,,,,,,,,,0.0
Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1,CID599772,,,0.0,0.0,,,,,,,,,,,,,
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2,CID666931,,0.0,,,,,,,,,,,,,,,
Cc1cc(C(=O)COc2cccc3cccnc23)c(C)n1C,CID2129439,0.0,,,0.0,0.0,,,,,,,,,0.0,,0.0,
O=C(O)CC1C(=O)OCN1C(=O)OCc1ccccc1,CID3238288,,,0.0,,,,,,,,0.0,,,,0.0,,
CCc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1,CID863273,,,,,,,,,,,,,,,0.0,,
CC1N(O)C2CCCCCC2N1O,CID534346,,,,,,,0.0,,,0.0,,0.0,,,,,
N#CCCC12CCCCC1=Nc1ccccc12,CID2826978,,,,,,,,,,,,,,,,0.0,
Cc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12,CID3238280,,,0.0,,,,,,,,,,,,,,0.0
O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1CCCO,CID2575265,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(F)cc1Cl,CID2537230,,,,,,,,,,,,,,0.0,0.0,,
O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,CID2243437,,,,0.0,0.0,,,,,,,,,,,0.0,0.0
Clc1cccc(Cl)c1Cn1cnc2c(N3CCCCCC3)ncnc21,CID1303069,,,,,,,,,,,,,,,0.0,0.0,
Nc1ccccc1C(=O)OC1CSC1,CID675265,,,,,0.0,,0.0,0.0,,,,,,,,,
CCCCc1n[nH]c(=S)n1Cc1ccccc1,CID2215824,,,,,,,,,,,,,,,0.0,,
CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2c1=O,CID15987900,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1,CID3240070,0.0,,,,,,,0.0,0.0,,,,,,0.0,,0.0
O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,CID3240072,0.0,,0.0,,0.0,,,0.0,,,,,,,,,0.0
O=C(O)c1cccnc1SCC(=O)N1CCCCCC1,CID3240075,,,,0.0,,,0.0,,,,,0.0,,,,,
CCOC(=O)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,CID3240076,,,,,,0.0,,,,,,,,,,,
Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1,CID2998831,,,,,,,,0.0,,,,,,,,,
Cc1nc2c3ccccc3n(CC(=O)c3ccc(F)cc3)c(=O)n2n1,CID5309170,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C,CID2079082,,,0.0,0.0,,0.0,,0.0,,0.0,,,,,0.0,,0.0
CNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1,CID2621024,,0.0,,,,,,,,,,,,,,,
O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)oc1ccccc12,CID2944700,,,0.0,0.0,,,,0.0,,0.0,,,,,,0.0,
Cc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1,CID901820,,,,,,,,,0.0,,,,,,,,
O=C1CC(c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)CN1,CID2974169,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1cc2c(cc1S(=O)(=O)N1CCc3ccccc31)NC(=O)CO2,CID5295628,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1nnn(-c2nonc2N)c1CS(=O)(=O)c1ccccc1,CID3961568,,,,,,,,,0.0,0.0,,,,,,,
CC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1,CID709474,,,,,,,,,0.0,0.0,0.0,,,,,,
COc1cccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)c1OC,CID1391573,,,,,,,,,,,,,,,0.0,,
CCCCn1c2c(c3ccccc31)CCc1nonc1-2,CID4246776,,,,0.0,,,,,,,,,0.0,,,,
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1,CID4832415,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1,CID1193364,,,,,,,,,0.0,0.0,,,,,,,
Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1,CID1285237,0.0,,,0.0,,,,,,,,,,0.0,,0.0,0.0
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(CCc2ccccc2)CC1,CID1247474,0.0,,0.0,0.0,,,,,,0.0,0.0,,,,,,
CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccco1,CID2946158,,,,,,,,0.0,0.0,,,,,,,,
COC(=O)c1cc(Br)c(=O)n(CCN2CCOCC2)c1,CID661207,0.0,,,,,,,,,,,0.0,,,,0.0,0.0
CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3,CID661203,,,,,,0.0,,,,,,,,,,,
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)s1,CID661202,,,,,,,,,,,,,,,,,0.0
Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1,CID801282,,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,,,0.0,,
O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Cl)cn1,CID2084275,,,,,,,0.0,,,,,,0.0,,,0.0,
O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)N1CCOCC1,CID2138715,,0.0,,,0.0,,0.0,,,,,0.0,0.0,,,,0.0
Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1,CID2562908,,0.0,,,,0.0,,,,0.0,,,,,,0.0,0.0
COc1ccc(NC(=O)C(=O)NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1,CID3120237,,,,,,,,,,,,,,0.0,,,
C/C(=N\OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1nccs1,CID3848340,,,,,,,,,,,,,,,0.0,,
COc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1,CID2201266,,,,,,,,,,,,,,,0.0,,
CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1,CID3192105,,,,,,,,,,,,,,0.0,,,
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,CID653475,,,,,,,,,0.0,,,,,,,,
O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)OCO2,CID653474,0.0,,0.0,,,,,,,,,,,,,,
COc1ccccc1N1CCN(C(=O)CSc2ccc3c(C)cc(C)nc3n2)CC1,CID653472,,,0.0,,,,,,,,,,,,,0.0,0.0
O=C(O)C1CC=CCC1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,CID2941891,,,0.0,,,,0.0,,,,0.0,,,,,,0.0
CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1,CID652755,,,0.0,,,0.0,,,,,0.0,,,,,,0.0
CC1(C)Cc2ccccc2C2=NNC(=C3C=CC(=O)C=C3)N21,CID5378018,,,,0.0,,,,,,,,,0.0,,,,
Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)COc3cccc4cccnc34)c2C)c1,CID1914056,,,,,,,,,,,,,,0.0,,,
COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCc2ccccc21,CID651316,0.0,,,,,,,,,,,,,,,,
O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21,CID4092630,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(=S)n1-c1ccccc1,CID651312,,0.0,,,,,0.0,,,,,,,,,0.0,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CCCCC2)cc1,CID2997927,0.0,0.0,,0.0,,,,0.0,,,,,,,,,0.0
CC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1,CID2997922,,0.0,,,,0.0,0.0,,,,,0.0,,,,,
CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(=O)[nH]c2)C1,CID2997920,,,0.0,,,,,,,,,,,,,,0.0
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCc2ccccc21,CID1158078,,,,,,0.0,,0.0,,,0.0,,0.0,0.0,,,
CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)s1,CID1717753,,,,,,,,,,,,,,0.0,,,
O=C(Cc1cccs1)Nn1c(Cc2cccs2)nc2ccccc2c1=O,CID655409,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,0.0
O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1,CID1021996,,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccco1,CID902659,,,,,,,,,,,,0.0,,,,,
O=C(NCC1c2ccccc2CCN1C(=O)CN1CCOCC1)C1CCCCC1,CID655404,,,,,,,,,,,,0.0,,,,,0.0
O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12,CID1255551,,,,,,,,0.0,,,0.0,,,,,,
Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C,CID3311355,,,,,,,0.0,,,,,,,,,,
O=C1C=C/C(=C2/NNC=C2c2ccc(Cl)cc2)C(O)=C1,CID5389652,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1,CID5742540,,0.0,,,,0.0,,0.0,,0.0,,,,,,,
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NCCN1CCNCC1,CID5389654,,,0.0,,,,,,,,,,,,,,
O=c1nc(-c2cccs2)[nH]c2ccccc12,CID702228,,0.0,,,0.0,,,0.0,,,,,,,,,0.0
O=C(CSc1nnc(Cc2ccccc2)o1)NCCN1C(=O)CSC1=O,CID2548299,,0.0,,,0.0,,,,0.0,,,,0.0,,,0.0,0.0
CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1,CID656240,,,,,,,,,,,0.0,,,,,,
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID647318,,0.0,,0.0,,0.0,,,,,0.0,,,,,0.0,0.0
Clc1cccc(Cc2ccc(Cl)nn2)c1,CID6404590,,,,,,,,,,,,,,0.0,,,
O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2,CID2441703,,,,,,,,,0.0,0.0,,,,0.0,,,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc2c(c1)OCO2,CID3242020,,,,,,,,0.0,,0.0,,,0.0,,,,
O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccnc2)no1,CID2060526,,,,,,,,,,,,0.0,,,,0.0,
CC(=O)c1cc(C(c2csc(C(C)=O)c2)c2csc(C(C)=O)c2)cs1,CID3409426,,,,,,,,,,,,0.0,,,,,
O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccnc1,CID2985127,,,,,,,,,,,,,,,0.0,,
CCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccccc1,CID4664437,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2c1,CID2539745,,,,,,,,,,,,,,0.0,,,
NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,CID2343,,,,,0.0,,,,0.0,,,,,,,,
CN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,CID3237896,,0.0,0.0,0.0,,,,0.0,0.0,,,,,0.0,,,0.0
O=C(Nc1nnc(CCc2ccccc2)s1)c1cccs1,CID665223,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,,,
O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1,CID644668,0.0,,,,,,,0.0,,,,,,,,,0.0
CCCC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1,CID644666,,0.0,,,,,,,,,,,0.0,,,,
Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,CID644667,0.0,,,0.0,,,,,,,,,,,,0.0,0.0
CCCCN(CCCNC(=O)Cn1ncc2ccsc2c1=O)Cc1ccccc1,CID16194079,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1,CID2090956,,,,0.0,0.0,,0.0,,,,,,,,,,
CN(C)c1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)cc1,CID6787777,,,,,,,,,,,,,,0.0,0.0,,
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1,CID3238939,,0.0,,,,,,,,,,,,,,,
CC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1,CID5308236,,,0.0,,,,0.0,,,,,,,,,,0.0
CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1,CID3632167,,,,,,0.0,,,,,,,,,,,
Cc1ccc(NC(=O)c2ccc(N/N=C/c3cccc(O)c3)c([N+](=O)[O-])c2)cc1,CID4120346,,,,,,0.0,,,,,,,,,,,
CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1,CID5739379,,,,,,,,,,,,,,,0.0,,
CC(C)COc1ccc(CNC(=S)NCc2ccccc2)cc1,CID2237673,,,,,,,,,,,,0.0,,,,,
COc1cccc(CN(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,CID652357,0.0,,,,0.0,0.0,,,0.0,0.0,,0.0,,,,,0.0
CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1,CID3244155,,,,,,,,,,,,0.0,0.0,,,,
O=C(NCc1cccnc1)c1sc2ccccc2c1Cl,CID673385,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CCCC(=O)NCc2cccs2)no1,CID652358,,0.0,,,0.0,,,,0.0,,,,,,,0.0,
Nc1nnnn1NCc1cccc(OCc2ccccc2)c1,CID833835,,0.0,,,,,0.0,,,,,,,,,0.0,
CCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,CID3223959,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1,CID2394979,,,,,,,0.0,,0.0,,,,,0.0,,,
O=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCO2,CID2997598,,,,,0.0,,,,,,0.0,0.0,,,,0.0,
CCC(C)n1nccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1,CID2997599,,,,,0.0,,,0.0,,,,0.0,0.0,,,,0.0
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2,CID2997590,,,,,,,0.0,,,,0.0,,0.0,,,,0.0
CCn1ncc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c1C,CID5307998,,,,,,,,,,,0.0,,,,,0.0,
c1ccc2c(c1)CCCN2c1nc2ccccc2n2cnnc12,CID5307993,,0.0,,,,0.0,,,,,0.0,,,,,,
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)N1CCCCC1,CID5307991,,,,,,,,0.0,,,,,,,0.0,0.0,
O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1,CID5307997,0.0,,,,,,,,,,,,,,,0.0,
Cc1cccc(N2CCN(C(=O)CS(=O)(=O)Cc3nc(-c4ccccc4F)oc3C)CC2C)c1,CID5307994,,,0.0,,,,,,,,0.0,,,,,,0.0
O=C(NCC1CCCO1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1,CID3148096,,,,0.0,,0.0,0.0,,0.0,,,,0.0,,,,
O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1,CID3148097,,,,,,,,,,,0.0,,,,,,
CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1,CID2123310,,,0.0,,,,0.0,,,,,,0.0,,,,0.0
CC(Sc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,CID2965140,,,,,,,,,,,,,,,,,0.0
CC(=O)Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2,CID1523486,,0.0,,,,,,,,,0.0,,0.0,,,,0.0
Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1,CID5308412,,,,,,,,0.0,,,,,,,,0.0,
Cn1c(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc2sccc21,CID5308411,,,,0.0,,,,,,,,,,,,,
COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc5c(c4)OCO5)cc23)c1,CID5308414,0.0,,,,,,,0.0,,,,,0.0,,,,
CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Cl)cn2)CC1,CID5308415,0.0,0.0,,,,0.0,,,,,,,0.0,,,,
CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NC3CC3)cc21,CID5308419,,,,,,,,0.0,,,,,,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1,CID2942270,,0.0,,0.0,,,,0.0,,,,,,,,,
CCOC1OC(C(=O)N2CCCCCCC2)=CC(c2coc3ccccc3c2=O)C1CCCO,CID6671502,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)no1,CID2056589,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0
N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2,CID2056588,,,,,,,0.0,,0.0,,,,,,,0.0,0.0
O=C(O)c1cccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)c1,CID2118125,,,,,,,,,,,,,,,,,0.0
O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1,CID776690,,,,,,,0.0,,,,,,0.0,,,,
O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccs2)cc1,CID1347156,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(C)CC3)cc2)cc1,CID2116995,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,,0.0
Cc1cc(C)c2c(C)nn(C3CCCCC3)c2n1,CID755047,,,,,,,0.0,,,0.0,0.0,,,,0.0,,
O=C(NN=C1CCCC1)c1ccn[nH]1,CID763137,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CID2213538,,,,,,,0.0,,,,,,0.0,,,,
O=c1nc(NC2CCCCC2)[nH]nc1Cc1ccccc1,CID2153937,,,0.0,,,,,,,,,0.0,,,,0.0,
Cc1cc(C)c(N/C(=C2/C(=O)c3ccccc3N(C)C2=O)c2nn[nH]n2)c(C)c1,CID5435078,,,,,,,,,,,0.0,,,,,,
CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1,CID658693,,0.0,,,0.0,,0.0,0.0,,,,,,,,0.0,
CCOc1ccc2ccccc2c1C=C1C(=O)NC(=S)NC1=O,CID824151,,,,,,0.0,,,,,,,,,,,
O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccncc1,CID824092,,,,,,,,,,,,0.0,,,,,
CCCn1nnnc1NC(=O)CSc1ccc(Cl)cc1,CID892634,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,,
CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,CID6620084,,,,,,0.0,,,,,,,,,,,
COc1ccccc1-c1nnc2n1N/C(=C1\C=CC(=O)C(O)=C1)CS2,CID5389565,,,,,,,,1.0,,,,,,,,,
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)nc[nH]c4c23)CS1,CID661598,0.0,0.0,,,0.0,,,,0.0,,0.0,,,,,,0.0
COC(=O)/C=c1\s/c(=C(/C#N)C(=O)N2CCCCC2)n(-c2ccccc2)c1=O,CID661593,,,0.0,,,,0.0,,,,0.0,,0.0,,,,0.0
COc1cc2ccccc2cc1C(=O)Nc1ccc(Cc2ccncc2)cc1,CID1215863,,,,,,,,,,,,0.0,,,,,
CC/C(=N\OC(=O)c1cccc(C)c1)C(=O)c1cccs1,CID4486693,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1,CID1329834,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,CID2397014,,,,,,,,,,,,,,,0.0,,
OC(COCc1ccccc1)Cn1cnc2ccccc21,CID2876706,,,,,,,,,,,,,,0.0,,,
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1,CID982199,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccccn1)C12CC3CC(C1)CC(C(=O)Nc1ccccn1)(C3)C2,CID2921219,,,0.0,,,,,0.0,,,0.0,,0.0,0.0,0.0,,0.0
O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1,CID660889,,,,,,,0.0,0.0,,,,,,,,,
O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)N1CCOCC1,CID660886,0.0,,,0.0,0.0,,,,0.0,,,,,,,,
O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCCCC1,CID2979285,,,0.0,,,,,,,,,,0.0,,,0.0,
O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID2901168,,,,,,,,,,0.0,0.0,,,,,,
O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCN(Cc2ccccc2)CC1,CID9550654,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC1CC1)C1CSC(c2cccnc2)=N1,CID3236159,,0.0,,,,,,,,,,,,,,,
ClC1=CCC2CN(CCN3CCCCC3)CC2C1,CID662028,0.0,,0.0,,,,,,,0.0,,,,,,,0.0
CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1cccnc1,CID3236151,,,,,0.0,,,,,,,,,,,,
COc1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3)s2)cc1,CID1483381,,,,,,,,,,,,,,0.0,0.0,,
Cc1n[nH]c(SCC(=O)Nc2nccs2)nc1=O,CID3237202,0.0,0.0,,,,,,,,0.0,,,,,,,
O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1,CID3237205,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,CID2292139,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cc1,CID1287125,,,,,0.0,,0.0,,,0.0,0.0,,,,,,
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2928795,,0.0,0.0,0.0,0.0,,,,,,,,,,,,
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)no1,CID3210782,,,,,,,,,0.0,,,0.0,,,,,
COc1ccc(NC(=O)c2ccc(-n3nc(C)c[n+]3[O-])cc2)cc1,CID3237113,0.0,0.0,0.0,,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1,CID3210781,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)nc(N/N=C/CCc2ccccc2)[nH]1,CID2788143,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccs1,CID713129,,,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,
O=C(NCc1cccs1)c1nc(-c2cccs2)no1,CID1506866,,,,,,,,,,,,,,0.0,0.0,,
CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1C,CID1452330,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)ccc21,CID1251624,,,,,0.0,,0.0,,,,,,0.0,,0.0,,
CCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1,CID1259415,,,,,,,,,,,,,,,0.0,,
CCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SC(C)C2,CID3243866,0.0,,0.0,,0.0,,,,,,,,,,,,
O=C(CC1NCCNC1=O)OCc1ccccc1,CID2983626,,0.0,,,0.0,,0.0,,0.0,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,CID3238215,,,,,0.0,,,,,,,,,,,0.0,
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2,CID11957285,,,,,,0.0,,,,,,,,,,,
Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2,CID801538,,,,,,,,,,,,,,,0.0,,
O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CCCC1,CID647665,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1cnc(Cl)s1,CID1481527,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)C/C(=N\c2ccc(C(=O)O)cc2)C1,CID647660,,,,,,,0.0,,0.0,,,,0.0,,0.0,,
Cn1ncc2c(Nc3ccc4ccccc4c3)ncnc21,CID647663,,,,0.0,,0.0,,0.0,,,,0.0,0.0,,,,0.0
c1cc2[nH]snc2c2nc(C3CC3)nc12,CID647662,,,,0.0,,,,,,,,,0.0,0.0,,0.0,
Nc1nnc(SCc2cccnc2)s1,CID717926,,,0.0,,,,0.0,,,,,,,,,0.0,
COc1ccccc1N1CCN(C(=O)CSc2nc(=O)cc(-c3ccccc3)[nH]2)CC1,CID2772567,,,,,,,,0.0,,,,,,,,,0.0
OC(c1nnc(-c2ccccc2)o1)c1cccs1,CID4964129,,,,,,,,,,,,,,,0.0,,
Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1,CID828338,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1sc(C)c2c(=O)n(CC)nnc12,CID660050,,,0.0,,,,,0.0,,,,,,,,,
COCCn1cc(C(=O)NCCCN2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O,CID3237701,,,,,,,,0.0,0.0,,,,,,,,
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NC1CC1,CID1313681,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0,
O=c1oc(-c2cccs2)nc2sc3c(c12)CCCCC3,CID806210,,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,
COc1ccc(-c2cc(=O)c3ccccc3s2)cc1,CID2324877,,,,,,,0.0,,,,,0.0,0.0,0.0,,0.0,
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1,CID2565152,,,,,0.0,,,,,,,0.0,,,,,
CCN1C(=O)C(=CNCc2cccs2)C(=O)N(CC)C1=S,CID5663340,,,,,,0.0,,,,,,,,,0.0,,
Cc1nc(CCNC(=O)COc2ccccc2)cs1,CID5310131,,,0.0,,,,,0.0,,,,,,,,,
O=C(Oc1cccc(-n2cnnn2)c1)c1sc2ccccc2c1Cl,CID650207,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,,,
Nc1nc(Nc2cccc3ccccc23)nc(C2CCCC2=O)n1,CID650205,,,,,,,,,,0.0,,,0.0,,,0.0,
Cc1[nH]c(=O)[nH]c1CN1CCCCC1,CID650204,,,,,,0.0,0.0,0.0,,,,,,,,,
COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)CCN(C)CC1,CID650202,,,,,,,,,,,,,,,,0.0,
CS(=O)(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1,CID650201,0.0,,0.0,,0.0,,0.0,,,,,0.0,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1,CID650200,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,0.0,,,,,0.0
CC1(C)CC(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1,CID648544,,,,,0.0,,,,,,0.0,,,,,,
O=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21,CID648547,0.0,0.0,,,0.0,,,,,,0.0,,,,,0.0,0.0
c1cncc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,CID666048,,1.0,,,,,,,,,0.0,,,,0.0,,
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccncc3)c(=O)c2C1c1cccnc1,CID666043,,0.0,,,,,,,,,,,,,,0.0,0.0
CCN1CCN(c2nc(=O)c3c([nH]2)CCCC3)CC1,CID666045,,,,0.0,,,,0.0,,,,,,,,,
CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12,CID3238458,0.0,,,,0.0,,0.0,0.0,,,,,,,,,
COc1cccc(CN2C(=O)CN(C3CCCCC3)C(=O)C2c2ccc(F)cc2)c1,CID3238459,,,,,,0.0,0.0,0.0,,,0.0,,,,,0.0,
CCOc1ccc(NC(=O)NC2CCOC(C)(C)C2)cc1,CID3238455,0.0,,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,0.0
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1,CID3238456,,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,0.0,0.0
S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2,CID2039982,,,,,,,,,,,,,,,0.0,,
CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21,CID793808,,,,0.0,,,,,,,,,0.0,0.0,,0.0,
O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,CID2996992,,,,,,,,,,,,,,,0.0,,
Cn1c(SCc2ccccc2F)nc2cccnc21,CID649231,,0.0,,,,0.0,0.0,,,,,,,0.0,,,
O=C(NC1CCCC1)C1CCN(c2nccs2)CC1,CID1448188,,,,,,,,,,,0.0,,,,,,
CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12,CID1218310,,,,,,,,,,,,0.0,,0.0,,,
C=CCn1c(CCc2ccc(OC(C)C)cc2)n[nH]c1=S,CID844238,,,,,,,,,,,,,,,0.0,,
N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2,CID2697692,,,0.0,,0.0,,,,,,0.0,,,,,,0.0
COc1ccc(CCNC(=O)c2ccn[nH]2)cc1OC,CID723663,,,,,,,,0.0,,0.0,,0.0,,,,,
O=C(N/N=C/c1ccc(Br)o1)c1ccc2c(c1)OCCO2,CID1237232,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,CID1310572,,,,,,,,,,,,,,,0.0,,
Brc1ccccc1-c1nnc(COc2ncnc3c2cnn3-c2ccccc2)o1,CID2115954,0.0,,,,,,0.0,,,,,,,,,,0.0
COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2,CID3637847,,,,,,,0.0,0.0,,0.0,,,,,,0.0,
Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2cccs2)cc1,CID1614532,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)c1)C1CCC1,CID651981,,0.0,,,,,0.0,,,0.0,0.0,,,,,,
CN(C)CCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N,CID663569,0.0,0.0,,,,,,,,,,0.0,,,,,0.0
Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1C,CID725705,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccn1,CID2496240,0.0,,,,,,,,,,,,0.0,,,,
O=C1Nc2ccc(F)cc2C12SCCS2,CID1262135,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,CID5307676,0.0,,,,,,,0.0,,,,,,,,,0.0
CCn1c(SCC(=O)N/N=C/C(C)=C/c2ccco2)nnc1-c1ccccc1,CID1974445,,,,,,0.0,,,,,,,,,,,
CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1,CID100195,,,,0.0,,,,,,0.0,0.0,,0.0,,,,0.0
Cc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1,CID2854661,,,,,,,,,,,,0.0,,,,,
Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccnc4)C3)sc2c1,CID5307678,0.0,0.0,,,,,,,,,,,,,,,
O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,CID2953505,,,,,0.0,,,0.0,,,,,,,,,
O=C(O)C12C3CCCC1C32c1ccccc1,CID2894797,,,,,,,,,0.0,,,,,,,,
Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1,CID1100799,0.0,,,,,,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C=C2C(=O)CC(C)(C)CC2=O)c1O,CID868507,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCO1,CID2955956,,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,,,,,
Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1,CID2429802,,,,,,,,,,,,,,,0.0,,
CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1,CID563972,0.0,,0.0,,,,0.0,,,,0.0,,,,,0.0,
CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O,CID777096,,,,0.0,,,,0.0,0.0,,,,,,,,0.0
CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12,CID664030,,,,,,,,,0.0,0.0,,0.0,,,,0.0,
N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccncc2)c(=O)n1-c1ccccc1,CID664034,,,,,,,,,,,,,,,,0.0,0.0
CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,CID2979693,,,,,,0.0,,,,,,,,,,,
CCSC1=NC(=O)/C(=C2/C=Cc3ccccc3N2CC)S1,CID3146434,,,0.0,,0.0,,,,,0.0,,,,,,,
Cc1cc[n+](-c2nc([O-])sc2/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1,CID3871470,,,,,,,,,,,0.0,,,,,,
O=C1Nc2ccccc2/C1=C/NN1CCCCC1,CID5413612,,,,,,0.0,,,,,,0.0,,,,,
COc1ccccc1NS(=O)(=O)c1[nH]c(=O)[nH]c(=O)c1C,CID651873,,,,0.0,,,,0.0,,,,,,,,,
O=c1sc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-],CID2876270,,,,,,,,,,,,,,0.0,,,
O=C(NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1)OCc1ccccc1,CID2876272,,,,,,0.0,,,,,,,,,,,
c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1,CID3245124,0.0,,,,,,,0.0,,,,,,,,,
CC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,CID866906,,,,,,,,0.0,,,,,,,,,
COc1nc(N2CCCC2)nc(-n2cc(-c3ccccc3)nn2)n1,CID3245126,,0.0,,,0.0,,,,,0.0,,,,,,,
O=C(Nc1ccccc1-c1nc2ccccc2o1)c1ccc2c(c1)OCCO2,CID3245127,0.0,0.0,,,,,,,,,,,0.0,,,,
O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2,CID774966,,,,,,,,,0.0,,,0.0,,0.0,,,
O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1,CID3244695,0.0,,,,,,,,,,,,,,,,
CC(=O)/N=c1\sc2c3ccccc3ccc2n1C,CID3244694,,,,,,0.0,,,,,,,,,,,
CCn1c(=O)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2ccccc21,CID3244696,,,,0.0,,,,0.0,,,,0.0,,,0.0,0.0,
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1,CID3244692,,,,,,,0.0,,,,,,,,,,
CCCc1cc(=O)nc(SCc2cc(C(=O)OC)c(C)o2)[nH]1,CID2121475,,,0.0,,,,0.0,0.0,,0.0,0.0,,,,,0.0,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc2C1,CID2342940,,,,0.0,,0.0,,,,0.0,,,,,,,
O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,CID781328,,,,,,,,,,,0.0,,0.0,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1,CID3239336,,,0.0,,,0.0,,,,,,,0.0,,0.0,,
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1,CID3239339,,,,,,,,,,,,0.0,,,,,
Cc1ccc(NC(=O)NC(=O)N(c2ccccc2)S(C)(=O)=O)cc1,CID3241110,,,,,,,,,,,,,,,,0.0,0.0
O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,CID3241115,,,,,,,,,,,,,0.0,,,,0.0
CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCN(C)CC4)n3)c(=O)oc12,CID3241117,,,0.0,0.0,0.0,,,,,,0.0,,,,,,
O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCC1,CID3241118,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,
CC(C)(C)C1C=C(C(=O)NC2CC2)OC(OCc2ccc(CO)cc2)C1,CID16197127,,,,,,,,,,,,,,,0.0,,
CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1,CID4438402,,,,,,0.0,,,,,,,,,,,
Cc1nn(C)cc1/C=N/NC(=O)C1(O)c2ccccc2-c2ccccc21,CID843529,,,,,,,,,,,,,,0.0,,,
O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCN(Cc2ccccc2)CC1,CID5308282,0.0,,,,,,,0.0,,,,,,,,,
CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)CC1,CID5308281,,,0.0,0.0,,,,,,,,,,,0.0,0.0,
CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(C)CC2)c1C,CID5308280,0.0,0.0,,,,,,,,,,,0.0,0.0,,,
COc1cc(C)nc2nc(SCc3ccccc3)nn12,CID2766508,,,,,,,,,,0.0,0.0,,,,,,
COC(=O)C1=C(C)NC(=O)C1(Nc1nccs1)C(F)(F)F,CID2966730,,,,,0.0,,,,0.0,0.0,,,,,,,0.0
COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)c1,CID3232429,,,,,,,,,,0.0,,,,,,,
COc1ccc(/C(N)=N/OC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,CID9587820,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CCCC(=O)Nc2ccc(F)cc2)no1,CID645214,,,,0.0,,,,0.0,,,,0.0,,,,,
Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccncc2)cc1,CID645211,,,,,,,0.0,,,0.0,,,,,0.0,,
COC(=O)C1C(=O)c2c(C)noc2CC1(C)C,CID2834773,,,,,,,,,,,,,,0.0,,,
c1ccc(Nc2nc(-c3ccncc3)cs2)nc1,CID704533,,,,,,,,,,0.0,0.0,,0.0,,,0.0,
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,CID3235998,,,,,,0.0,,0.0,,0.0,,,,,,0.0,0.0
COc1cccc(C2=NC(C)(C)NC(c3ccccc3O)C2)c1,CID3242507,0.0,,,0.0,,0.0,,,,,0.0,,,,,,
CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1,CID2888394,,,,,,0.0,,,,,,,,,,,
O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccco1,CID2888390,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cnc2ccccc2c1)c1ccncc1,CID2837057,,0.0,,,,0.0,,,,,,0.0,0.0,,,,
Cc1cc(=O)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1,CID2392475,,,,,,,,,,0.0,,,,,,,
CCO/C(O)=C1\NN=C(C(=O)c2ccc(Br)cc2)C1=O,CID5293854,0.0,,,,,,,,,,,,,,,,
COc1ccc2nc(NC3=NCCC3)sc2c1,CID2123297,,0.0,,,,,0.0,0.0,,,,,0.0,0.0,,,0.0
O=C(CSc1nnc(-c2ccccc2)o1)n1c2c(c3ccccc31)CCCC2,CID1390051,,,,,0.0,,,,,,,,0.0,0.0,,0.0,
N#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2,CID2942338,,,0.0,,0.0,,,,,,,,,,,,
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1C,CID2683950,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cncc(Br)c1,CID1207572,,,,,,,,,,,,,,0.0,,,
Brc1ccc(-c2nc(-c3ccncc3)no2)o1,CID888395,,,,,,,,,,,,0.0,,,,0.0,0.0
CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2,CID5311198,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c(O)c1ccccc12,CID1523396,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1,CID1587557,,,,0.0,0.0,,,,,,,,,,,,
O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1,CID2211423,,0.0,,,,,,,,,0.0,,,,,0.0,
N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCC2,CID660521,0.0,,,0.0,,,,,,,,,,,,,0.0
CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1,CID2935079,,,,,,,,,,,,,,,0.0,,
O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1,CID2902397,,,,,,,,,,0.0,,,,,,0.0,0.0
COc1ccccc1/C=C(/C(=O)NCCCn1ccnc1)c1ccccc1,CID6078143,,,,,,,,,,,,,,0.0,,,
CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1,CID2935074,,,,,0.0,,,,,,,,,,,,
CC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2,CID6211917,,,,,,,,,,,,,,0.0,,,
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O,CID2338753,0.0,,0.0,,,,,,,,,,,,,,
CC(C)CN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S,CID2145799,,,,,,0.0,,,,,,,,,,,
Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2,CID2953071,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,,,,
Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12,CID998877,,,,,,0.0,,,,,0.0,0.0,,,0.0,,
CC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C,CID2122985,,0.0,,,0.0,,0.0,,,,0.0,,,,,0.0,
Nc1nnnn1/N=C/c1cccc(Oc2ccccc2)c1,CID662960,,0.0,,0.0,,,,,,,,,,,,,
Cc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,CID1081526,0.0,,,0.0,0.0,,,0.0,,,,,,,,,
COc1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)c(OC)c1,CID3107054,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2nc3cc(Cc4ccc5oc(-c6ccccn6)nc5c4)ccc3o2)nc1,CID649128,,0.0,,0.0,,,,,,,,,0.0,,,0.0,
O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl,CID2859428,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N1CCSC1C(N)=O,CID606565,,,,0.0,0.0,,0.0,,,,,,,,,,
Cc1ccc(C)n1NC(=O)c1cccs1,CID468656,,,,,0.0,,,,,0.0,,,,,,,0.0
COc1cccc(NC(=O)/C(NC(=O)c2ccccc2)=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1,CID2873577,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2cc(Cl)cc(Cl)c2)cc1,CID3128274,,,,,,,,,,,,,,,0.0,,
O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S,CID2030970,,,,,,,,,,,,,,,0.0,,
NC12CCc3nonc3C1(O)CC(c1ccccc1)=[N+]2[O-],CID657709,,0.0,,,,,,,,,,,,,,,
CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1nonc12,CID657708,,,0.0,,,,,,,,,,,,,,
O=C1C=C/C(=C\NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)C(O)=C1,CID9551407,,,,,,,,,,,,,,0.0,,,
OCC/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2,CID657702,,0.0,,0.0,,,,,,,,,,,,,
CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1,CID657704,,,,,,,,,0.0,,,,,,,,
O=C1CC(c2ccccc2)CN1C(=O)c1ccccc1,CID568906,,,,,,,,0.0,,,0.0,,,,0.0,0.0,
COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,CID3593872,,0.0,,,,0.0,,0.0,,,,,0.0,,,0.0,
c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1,CID662380,0.0,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,
CC(=O)C(Sc1nn(C)c(=S)s1)C(=O)Nc1ccccc1,CID662385,,,,,,,,,0.0,,,,,,,,
COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(SC)sc3c2)cc1,CID4049580,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(=O)Oc2ccc(C(=S)N3CCCC3)cc2)cc1OC,CID1329972,,,,,,,,,,,,,,,0.0,,
COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1,CID2931238,,,,0.0,,,0.0,0.0,0.0,,,,,0.0,,0.0,
O=c1[nH]n(-c2ncnc3c2cnn3-c2ccccc2)c(=O)c2ccccc12,CID1183978,,0.0,,,,,,,,,,,,,,,
CC1(C)CC(=O)c2sc(NC(=O)c3ccco3)nc2C1,CID2056446,,,,0.0,,0.0,,0.0,,0.0,,,,,,0.0,0.0
O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2675231,,,,,,,,,,,,,,0.0,,,
CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,CID2464330,,,,,,,,,,0.0,,,,,,,
O=C1C(=CNCc2ccccn2)C(=O)c2ccccc21,CID3244880,,,,,,,,,,,0.0,,,,,,
CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,CID3244883,,,,,,,,,0.0,,,,,,,,
O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1,CID3244884,,,,,,,,,,0.0,,,,0.0,,0.0,0.0
CC12CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)(OC1=O)C2(C)C,CID3737946,,,,,,,,,,,,0.0,,,0.0,,
CC1(C)CC(=O)c2sc(NC(=O)CN3CCCCC3)nc2C1,CID741972,,0.0,,,0.0,,,0.0,,,0.0,,,0.0,,,
CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,CID741973,,,,0.0,,,,,0.0,,,,,,,0.0,0.0
O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccncc1,CID2927125,,,,,,,,,0.0,0.0,0.0,0.0,,,,,
CCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1,CID1375610,,,,,,1.0,,,,,,,,0.0,,,
O=C(NCCOC(=O)c1ccncc1)c1ccccc1,CID2174536,,,0.0,0.0,,0.0,,,,,,,0.0,,,0.0,
CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1,CID2768252,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1,CID2768255,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccnc3)c2Cl)cc1,CID2451345,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2,CID1245434,0.0,,0.0,,0.0,,0.0,,,,,,,,,0.0,
CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1,CID5336330,,,,,,,,,,0.0,,,,,,,
O=C1C=CC(=C2NN=C(SCC(=O)N3CCc4ccccc4C3)N2Cc2ccco2)C=C1,CID5770693,,0.0,,,,,0.0,,,,0.0,0.0,0.0,,,,
c1csc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,CID1964281,,0.0,,,0.0,,0.0,,,,,,,,,,
COC(=O)c1ccc(CN2CCC(CO)(Cc3ccc(OC)cc3)CC2)cc1,CID16189685,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1,CID3310271,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)NCc2cccnc2)cs1,CID1246960,,0.0,,0.0,0.0,,,0.0,,,,,0.0,,,,0.0
Cn1nnnc1SCc1nc2ccccc2s1,CID2379308,0.0,0.0,,0.0,,,,,,,,,,0.0,,,
CC(C)C(c1nnnn1C1CCCCC1)N1CCOCC1,CID646478,,0.0,,,,,,,,,,,,,,,
O=c1nc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)[nH]c2ccccc12,CID646476,0.0,,,,0.0,0.0,,0.0,,,,,,,,0.0,0.0
O=C(Oc1ccc(-n2cnnn2)cc1)c1ccco1,CID646471,,,0.0,,,,,,,,,,,0.0,,,
O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1,CID1851980,,,,,0.0,,,,0.0,,,,,,,,
CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(Oc2ccccc2)cc1,CID1489853,,,,,,,,,,,,,,0.0,,,
Cc1ccc(OCCn2nc3ccccc3n2)c(C)c1,CID803812,,,,,,,0.0,0.0,,,0.0,,,0.0,,0.0,
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C,CID4212315,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1,CID3092740,,,,,,,,,,0.0,0.0,,,,,,
Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1,CID665494,0.0,,,,,,,,,,0.0,,,,,,
COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)n[nH]3)nnc2s1,CID665493,0.0,,0.0,,,,,,,,,,,,,,0.0
CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2,CID644838,,,,,,,,,,0.0,,,,,,,
N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N,CID665499,,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,
c1ccc(Sc2ncnc3c2oc2ccccc23)nc1,CID624350,,0.0,,,,,,,,,0.0,0.0,,,0.0,,0.0
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1,CID2079240,,0.0,,,,0.0,,,0.0,0.0,,,,,,0.0,
Cc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,CID3213512,,,,,,,,,,,,,,,0.0,,
O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,CID4443991,0.0,0.0,,,,,,,,,0.0,,0.0,,,0.0,
CCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1,CID1563678,,,,,,,,,,,,,,,0.0,,
Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1,CID3240419,,,,,0.0,,,,0.0,,0.0,0.0,,,,,
O=C(CCNS(=O)(=O)c1cccs1)Nc1nccs1,CID3240417,,,,,0.0,,,,0.0,,,,0.0,,,,
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,CID3240410,,,,,,,,0.0,,,,,,,,0.0,
CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1,CID2224815,,,,,0.0,,,,,,,,0.0,,,,
CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1,CID2920345,,,0.0,0.0,,,0.0,0.0,,,,,,,,,
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2,CID2059760,,,,,,,,,,,,,0.0,0.0,,0.0,
Cc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)no1,CID2332312,,,,,,,,,,,,,,0.0,0.0,,
O=C1CSC(NC2CCCCC2)=N1,CID651053,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,,,
Cn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1ccccc1,CID651052,0.0,,,0.0,0.0,,,,,,0.0,,0.0,0.0,,0.0,0.0
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CID2794,0.0,,,,,,,,,,,,,,,,
O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccco1,CID935288,,0.0,,,0.0,,,0.0,,,0.0,,0.0,0.0,,,
Cc1cnn(C(=S)NCCc2ccccc2)c1,CID978115,,0.0,0.0,,,,,,,,0.0,,0.0,,,,
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2,CID2435213,0.0,,,,0.0,,,,,0.0,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccccn2c1=O,CID3237790,,,0.0,,,,0.0,,0.0,,,,0.0,,0.0,,
O=C(Cc1ccc2c(c1)OCCO2)c1c(O)cc(O)cc1O,CID764011,,,,,0.0,,,,,,,,,,,,
COc1ccc(-c2c(O)n(-c3ccc(OC)cc3)c(-c3ccccc3)c(C#N)c2=O)cc1,CID1037176,,,,,,,,,,,,,,0.0,,,
COc1ccc(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC,CID1037916,,,,,,,,0.0,,,,,,,,,
CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,CID5310495,,0.0,,,,,,,,0.0,,,,,,0.0,0.0
CC1(C)Cc2ccccc2C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21,CID1918446,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCC(NC(=O)CN2C(=O)CCSc3ccccc32)CC1,CID5308262,,,,,,,,0.0,,,,,,,,0.0,
O=C(NC1CCCC1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,CID5308268,,,0.0,0.0,,,,0.0,,,,,,,,,
CCOC(=O)C1CC=C(Cl)CC1C(=O)Nc1nccs1,CID2957605,0.0,,,,,,,,,,,,0.0,,,,0.0
N#Cc1cnc2sc3ccccc3n2c1=N,CID745205,,,,,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)c1c3n2CCN(C(=O)Cn2c(-c4ccccc4)noc2=O)C3CCC1,CID652701,0.0,,,,0.0,,0.0,0.0,,,,,,,,,
Cc1sc2nc(C3CC3)nc(NCCNS(C)(=O)=O)c2c1C,CID652703,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,
O=S1(=O)CC(N2CCCCC2)C(N2CCCCC2)C1,CID652705,,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,0.0
COc1cc(/C=C/C(=O)OCC(=O)N2CCCCCC2)ccc1OCC#N,CID2469237,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCC1,CID2622602,,0.0,,,,,,,,,,0.0,,,,0.0,
Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1,CID864874,,,,,,,,,0.0,,,,,,,,
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCCC1=CCCCC1,CID2120533,,,,,0.0,0.0,,,,,0.0,,,,,0.0,0.0
Cc1ccsc1-c1nc(CSCC(=O)NCCN2CCCC2)c(C)o1,CID3238798,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,,,,
O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,CID2379633,,,,,,,,,,0.0,,0.0,,,,,
Cc1cc(C)n(CCOc2nonc2N)n1,CID645985,,0.0,0.0,,,,,,0.0,,,0.0,,,0.0,,
Nc1nnc(CCN2C(=O)CSC2=O)s1,CID654706,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC3CCCO3)o2)cc1OC,CID654707,,,,,,,,0.0,,,,,,,,,0.0
O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccco1,CID645988,0.0,,,,0.0,,,0.0,,0.0,,,,,,,0.0
CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1,CID2553080,,0.0,0.0,,,0.0,,,,0.0,,,0.0,,,,0.0
CCOc1ncccc1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12,CID2553083,,,,0.0,,,0.0,,,,,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,CID2377339,,,,0.0,,,,,,,,,,,,,
CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1,CID3221486,,,,,,,,,,,,0.0,,,,,
Cc1cc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)no1,CID5308843,0.0,0.0,0.0,,,,,,,,,,,,,0.0,
O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308847,,0.0,,0.0,,,,0.0,,0.0,,,,,,,
O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(C2CCCCC2)CC1,CID5308849,0.0,,,,,,,,,,,,,,,,
O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,CID1002176,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,CID5309138,,,,,,,,0.0,,0.0,,,,,,,
O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCC1CCCO1,CID5309133,0.0,0.0,,,,,,,,,,,0.0,,,0.0,0.0
CCn1cc(C(=O)N2CCn3c(nc4ccccc43)C2)c(=O)c2ccc(C)nc21,CID5309135,0.0,,,0.0,,0.0,,0.0,,,,,,,,,0.0
CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,CID2891952,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1)N1CCOCC1,CID2395457,,0.0,,,,,,,,,,0.0,,,,,0.0
Cc1nnc(SCC(=O)N2CCOCC2)s1,CID673914,,,,,,,,,,,,,0.0,,,,
O=C(Cc1c[nH]c2ccccc12)NCc1ccco1,CID2108142,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)c2ccccc2NC(=O)NC2CCCCC2)cc1,CID1863506,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(NS(=O)(=O)c2ccc(OC)c3ccccc23)cn1,CID1263144,,,,,,0.0,,,0.0,,,0.0,,,,0.0,
COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,CID1292318,,,,,0.0,,,,,,0.0,,0.0,0.0,0.0,,0.0
Nc1nc(CSc2nnnn2-c2ccccc2)nc(N2CCCc3ccccc32)n1,CID1292313,,,,,0.0,,,,,,,,,,,0.0,
CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1F,CID2534425,,,,,,,,,,,,,,0.0,,,
CC(=O)Oc1ccccc1C1CC2(C)CC(=O)NC2N1C(C)=O,CID16195089,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C,CID651829,,,,,,,,,,0.0,0.0,,,,,,
CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C,CID2548079,,,,,,,,,,,,,,0.0,,,
CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,CID651822,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2N2CCCCC2)cc1,CID651827,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,,,0.0
Cc1cc2c(c(=O)n1Cc1ccccn1)C(c1cccs1)C(C#N)=C(N)O2,CID661703,,,,,,,,0.0,,,,,,0.0,,0.0,
Cn1c(NCCN2CCCCC2)cc(=O)n(C)c1=O,CID657656,,,,,,,,,0.0,,,,,,,,
c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1,CID902237,,,,,,,,,0.0,0.0,,,,,,,
COc1ccc(-c2nc(SC(CC(=O)NCCN3CCOCC3)c3cccs3)n[nH]2)cc1,CID3381729,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CC=CCC4C3=O)c2)cc1,CID2924962,,,,,,0.0,,,,,,,,,,,
COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1,CID2520224,,,,,,,,,0.0,,,,,,,,
COc1cccc(CNc2cnc3ccccc3c2)c1O,CID753628,,,,,,,,,,0.0,,0.0,,0.0,0.0,,
Cc1cc(-c2ccccc2)c2c(=O)[nH][nH]c2n1,CID824807,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)Cn2ncsc2=N)cc1,CID2487687,,,,,,,,,,0.0,,,,,,,
CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1CCS(=O)(=O)C1,CID2998270,,,,,0.0,,,,,,,,,,,,
CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O,CID2998271,,,,,,,,,,,,,,0.0,,,
O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2,CID2999108,,,,0.0,,,,0.0,,0.0,,0.0,,,,,
O=C1NC2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,CID2999106,,,,,0.0,,,0.0,,,0.0,0.0,,,,,0.0
Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccncc1,CID1071785,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,0.0,0.0,,0.0,0.0,
Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2F)cc1,CID2569039,,,,,,,,,,,,,,,0.0,,
CC(CCc1ccccc1)NC(=O)CSc1nccc(=O)[nH]1,CID2999100,,0.0,,,0.0,,,,,,,,,,,0.0,0.0
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21,CID2568921,,,,,,,,,,,,,,,0.0,,
OC1C=CSc2nc3ccccc3n21,CID2979714,,,0.0,,0.0,,,,,,,,0.0,,,0.0,
ClC(Br)=C(n1cnc2ccccc21)n1cnc2ccccc21,CID657893,,,,,,,,,,,,,,,0.0,,0.0
CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12,CID657896,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,0.0,0.0
CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1,CID3243638,,,,,,,,0.0,,,,,,,,0.0,
O=S1CCCSC1c1cccnc1,CID657899,,,,,,,0.0,,,,,,,,,,
O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,CID3243632,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12,CID3242545,,0.0,0.0,,0.0,,,,0.0,,,,0.0,,,0.0,0.0
Cc1nn(-c2ccccc2)c2sc(C(=O)NCCN3CCOCC3)cc12,CID3242544,0.0,,,0.0,0.0,,,,,0.0,,,,,,,
CC1(C)C(c2ccccc2)=NC(c2cccnc2)=[N+]1[O-],CID781283,,,,0.0,,,,,,,,,,,0.0,,
CC1(C)Cc2c(sc(/N=C/N3CCCC3)c2C#N)C(C)(C)N1,CID780665,,,,,,,,,,,0.0,,,,,,
Cn1c(SCc2nn[nH]n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,CID1505336,,,,,0.0,,,,,,,,,,,,
COC(=O)c1sccc1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1,CID1505333,,0.0,,0.0,,,,0.0,,0.0,,0.0,,,,,
O=C(CSc1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=O,CID2116329,,,0.0,,0.0,,,,,0.0,,,,,,,
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCC1CCCO1,CID2936247,,,,,,,,,,,,0.0,,,,,
CC(Cc1ccccc1)NC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3,CID3751350,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1,CID5235750,,,,,,,,,,,,,,,0.0,,
O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,CID4536227,,,,,0.0,0.0,,,,,,,,,,0.0,
O=C(NCCN1C(=O)CSC1=O)C1CC(=O)N(c2ccccc2)C1,CID571916,,,,0.0,,,0.0,,,,,,0.0,,,,
O=C(Nc1nnc(CC(=O)N2CCOCC2)s1)c1cccs1,CID976319,,,,,0.0,,0.0,,,,,,,,0.0,,
COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CC(C)(C)CC1=O,CID1505999,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1,CID1001459,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID2308367,0.0,,,,0.0,0.0,,0.0,,0.0,,,,,,,
COc1ccc(CCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC,CID1303751,,,0.0,,,,,,,,,,,,,,
O=C1N=C2Nc3ccccc3SC(c3ccccc3)=C2C(c2ccc(O)cc2)N1,CID2888217,,,,,,0.0,,,,,,,,,,,
COc1cc(=O)c(NC(C)=O)c2[nH]onc1-2,CID815385,,,,,,,,0.0,0.0,,,,,,,,
COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,CID2963203,,,,,,,,,0.0,,,,0.0,,,,0.0
CSc1nsc(SCc2cnc(C)nc2N)n1,CID2973713,,,,,0.0,,,,0.0,,,,0.0,,,,
Cc1nc(N/C(N)=N/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc12,CID9593779,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1,CID3189490,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc2ccccc2c1,CID911706,,,,,,,,,0.0,0.0,,,,0.0,0.0,,
CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)c3ccccc3)ccc21,CID645394,,,0.0,,,,,,0.0,,,0.0,0.0,0.0,0.0,0.0,
Cc1ccc(OCC(=O)NN/C=C2\C=NN=C2c2ccc(Cl)c(Cl)c2)cc1,CID5434181,,,,,,,,,,,,0.0,,,,,
COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1,CID783852,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCCC1,CID4643175,0.0,,,,,,,,,,0.0,,,,,,
CCN1C(=O)c2cccc3c(NC(=O)c4cccc(N5C(=O)CCC5=O)c4)ccc1c23,CID3240024,,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,,,,,
Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,CID2425988,,,,,,,,,,,,,,,0.0,,
O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2106271,,,0.0,,,,,0.0,,0.0,,,,,0.0,0.0,
O=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1,CID631208,,,0.0,,,,,0.0,,0.0,,,,,,,
Cn1nnnc1SCc1cccc(CSc2nnnn2C)n1,CID660480,,,,,0.0,,,,,,,,,,,,
CC1CCc2cc(F)cc3c(=O)c(C(=O)Nc4cnccn4)c(O)n1c23,CID660484,,,0.0,,,,,,,,,,0.0,,,,
O=C1C=C(NCCNc2c(F)c(F)c(CO)c(F)c2F)CCC1,CID660485,,,,,,,,,0.0,,,,,,,,
O=C1NCCCc2c1no[n+]2[O-],CID549251,,0.0,0.0,0.0,,,,0.0,,,,,,,,,
Cc1ccc(N/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)c(C)c1,CID5862616,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)NCCCNC(=O)N2CCOCC2)cc1,CID2187565,,0.0,0.0,,,,,,0.0,,0.0,,,,,,
Cc1cc(NC(=O)CN2C(=O)NC(C)(CCc3ccccc3)C2=O)no1,CID4038301,,,,,,,,,,,,,,,0.0,,
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(=O)c(C#N)c(-c2ccccc2)[nH]1,CID2217920,,,,,0.0,,,,0.0,,,0.0,,,,,
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(=O)cc(C)[nH]1,CID2217921,,,,,,,,0.0,,,,,,,,0.0,
COc1ccc(C(=O)NCC23C=CC(O2)C2C(=O)N(Cc4ccccc4)C(=O)C23)cc1,CID2832296,,,,,,,,,,,,,,0.0,,,0.0
CC(C)(C)OC(=O)NCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12,CID2832294,,,,,,,,,,,0.0,,,,,,
COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)c1,CID2938638,,,,,,,,,,,,,,,0.0,,
N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,CID2100448,,,,,,0.0,,,,,,0.0,,,0.0,,
O=c1oc2ccccc2c(N2CCCC2)c1[N+](=O)[O-],CID42025,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(CN2CCOCC2)oc2ccc(OC)cc12,CID42023,,0.0,,,,,,,,,,,,,,0.0,
COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC,CID4906885,0.0,0.0,,,,,,,0.0,,,,,,,,
Cc1sc2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccccc3)c2c1C,CID3212911,,,,,,,,,0.0,,0.0,,,,,,
O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12,CID2174681,,,,,,,,,,,,0.0,,,,,
O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1,CID2347240,,,,,,,,,0.0,,,,,,,,
N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N,CID662882,,,,0.0,,,,,,,,0.0,,,,,
CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,CID666430,,0.0,,,,,,0.0,,,,,0.0,,,,
Cn1c(=O)c2[nH]c(N3CCOCC3)nc2n(-c2ccccc2)c1=O,CID666432,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C1CC(C(=O)O)SC(NNC(=O)c2ccccc2)=N1,CID2967957,,,,,,,,,,,,0.0,,,,,
O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2079950,,,,,,,,,0.0,,,0.0,,,,,
O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21,CID2210492,0.0,,,,0.0,0.0,,,,0.0,,,,0.0,,,
CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)s1,CID648912,,0.0,,,0.0,,,,,,,0.0,,,,,
CCCCn1nc2cc(C(=O)NCC3CC3)ccc2c1OCC,CID11958407,,,,,,,,,,,,0.0,,0.0,,,
C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)CC1C(N)=O,CID11958400,,,,,,,,,,,,,,0.0,,,
CC(=O)N(CC1CCCO1)c1nnc(-c2cnccn2)s1,CID648918,,,,0.0,0.0,,,,,0.0,,,,,,,
CC1(C)C(=O)C2(C(=O)NCc3ccccc3)CCC1C2,CID2951199,,,0.0,,,,,,,0.0,0.0,,,,0.0,0.0,0.0
CCOC(=O)N1CCN(c2ccc3nnnn3n2)CC1,CID779394,,0.0,0.0,0.0,,,,,,,,,,,,,
Cc1ccccc1NC(=O)c1ccc(NN/C=C2\C=CC=CC2=O)c([N+](=O)[O-])c1,CID5834073,,,,,,0.0,,,,,,,,,,,
Cc1ccc2cc(CN(CC3CCCO3)C(=O)C(C)C)c(=O)[nH]c2c1,CID667348,,,,,0.0,,,,,,,0.0,,,,,
Cc1nnc(SCc2cc(=O)nc(N3CCCCC3)[nH]2)s1,CID667346,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,,,,,,
CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(C)cc1,CID2141616,,,,,,,,,,,,,,,0.0,,
CCCN(CCC(=O)Nc1ccccc1F)CC1CC1,CID2168256,,,0.0,,,,,0.0,,,,,,,,,
Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12,CID3244926,,,0.0,,,,,,,,,,,,,0.0,0.0
COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1,CID3244925,,,,,,,,0.0,,,,,,,,,
O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(N2C(=O)CCC2=O)cc1,CID3595726,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cc2cc(-c3c(C(=O)OCC)oc4cc(O)cc(O)c4c3=O)ccc2o1,CID5538639,,,,,,,,,,,,,0.0,,,,
O=C(c1ccc(Br)o1)N(Cc1ccccc1)c1ccccn1,CID2909522,,,,,,,,,,,0.0,0.0,,,,,0.0
CC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1,CID2862957,,,,,,,,0.0,,,,,,,,,
CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1ccccc1,CID4992762,,,,0.0,,0.0,,,,,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCSc1ncccn1,CID664645,,,,0.0,0.0,,,,,,0.0,,,,,,
c1ccc(CCN2CN(CCCN3CCOCC3)c3nc4ccccc4n3C2)cc1,CID666160,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1ccco1,CID892552,,,,,,,,,0.0,,,,0.0,,,,
COC(=O)c1sc2ncccc2c1OCc1ccccc1Cl,CID1475830,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3ccccc3)cs2)CC1,CID1250551,0.0,,0.0,,,,,,,,,,,,,,
CC1Cn2c(nnc2-c2cccs2)S1,CID2974247,,,,,,,0.0,,,,,,,,,,
CSc1nc(C)cc(OCNC(=O)c2cccs2)n1,CID663915,0.0,,,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,,,
CCc1nc2ccccc2n(CCOCCn2c(=O)c(CC)nc3ccccc32)c1=O,CID663912,,,0.0,,,0.0,,,,0.0,,,0.0,,,,
O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1,CID894312,0.0,0.0,,,,,0.0,,,,,,,0.0,,,
Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccncc2)cc2sccc21,CID653157,0.0,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,0.0
COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1,CID3240681,,,,,0.0,,,,0.0,,,,,,,,
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)sc2c1CCC2,CID1784115,,,,,0.0,,,,,,,,0.0,,,,
CCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2,CID732125,,,,,,0.0,,,,,,,,,,,
O=C(Cc1cccc2ccccc12)OCn1nnc2ccccc2c1=O,CID4095451,,,,,,,,,,,0.0,,,,,,
COC(=O)C(C#N)C(=C1C(=O)CC(C)(C)CC1=O)c1ccc(O)cc1,CID624833,,,0.0,,,,,,,,,,,,,,
COc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC,CID3262536,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)c(-c2cc(NC(=O)CSc3nncn3C)n(-c3ccccc3)n2)cc1C,CID2104100,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,
Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1,CID3239187,,,,,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,
O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1,CID3239186,0.0,,0.0,,0.0,,,,,,,,0.0,,,,
CCOc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4o3)c2)cc1Cl,CID3239181,0.0,,,,,0.0,,,,,,,,,,,
Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1F,CID3239189,,0.0,,,,,,0.0,,,,,,,,,
O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,CID4576339,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1,CID722989,,,,,,,,,0.0,,,0.0,,,,,
CC1(C)SCC2C(=O)N3C(CSC3(C)C)C(=O)N21,CID2853992,,,,,,0.0,,,,,,,,,,,
Cc1cc(-c2ccccc2)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1,CID2237362,,,,,,,,,,,,0.0,,,,,
Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2,CID972480,0.0,,,,,,0.0,,0.0,,,0.0,0.0,,,,
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,CID1174632,,,,,,0.0,,,,,0.0,,,,,,
c1csc(CSc2nnc3sc4ccccc4n23)c1,CID718274,,,,,0.0,,,,,,,,,,,,
O=c1c2ccccc2nnn1CSc1nnc(-c2ccco2)o1,CID2405605,,,,,0.0,,,,,,0.0,,,,,,
Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,CID2332294,0.0,,,,,0.0,,,,,,,,,,0.0,
O=C(Cc1coc(-c2ccc(F)cc2)n1)NC1CCCCC1,CID3239761,,,,,,,,,,,,,,,0.0,,0.0
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)nc(C)n1,CID4674711,,0.0,,,,,0.0,,,,,,,,,,
CCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O,CID3239765,,,,,0.0,,,,0.0,,,,0.0,,,,
O=C(c1csc2c1CCCCC2)N1CCC2(CC1)OCCO2,CID3239767,,,,,,,,0.0,,,,0.0,,,,,
O=C1C=C(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C2(CCCCC2)O1,CID3239766,,,0.0,,,,,0.0,,,,0.0,,,,,
O=C(Nc1ccccc1)c1ccccc1CCc1ccccc1,CID1271047,,,,,,0.0,,,,,,,,,,,
Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)n1,CID2464322,,,,,,,,,,,0.0,,,,,,
O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)NC1CCCCC1,CID649626,,0.0,,0.0,,,,,,,0.0,,,,,0.0,0.0
O=C(CCn1nnc2ccccc21)N1CCC(O)(c2cccc(F)c2)CC1,CID649621,,,0.0,,,,0.0,,0.0,,0.0,,,,,,0.0
O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1,CID2387385,,,,,,,0.0,,,,,,,,,,
COc1ccc(CNC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,CID1166029,,,,,,,,,,,,,,,0.0,,
CCC1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1,CID4282381,,,,,,,,,,,,,,0.0,,,
COc1ccc(/C=C/c2ccncc2)c2ccccc12,CID764198,,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccnc(-c2cccnc2)n1)c1cccs1,CID1477562,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)nc(NC(N)=C2C(=O)CC(C)(C)CC2=O)n1,CID719109,,,,,,,0.0,0.0,,,,,,0.0,,0.0,
CC(CC(=O)NC1CCCC1)c1ccccc1,CID2915733,,,,,,0.0,,,,,0.0,,,,,,
Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(C3CC3)nc2n(C)c1=O,CID5310511,,,,,,,,,,,,,0.0,,0.0,,
Cn1c(=O)c2c(SC3CCCC3)nc(C3CC3)nc2n(C)c1=O,CID5310514,,,,,,0.0,,,,,,,0.0,,,,
COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1,CID651579,0.0,,,0.0,0.0,0.0,,0.0,,,,,,,,0.0,
O=c1nc(Cc2cccs2)[nH]c2ccccc12,CID651575,,,,0.0,0.0,,0.0,,,,,0.0,0.0,,0.0,0.0,0.0
COC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,CID651573,,0.0,,0.0,,,,,,,,,,,,,
CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n21,CID651570,0.0,,,,,,,,,,0.0,,,,,,
O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1,CID763240,,,,,,,,,,,,0.0,,0.0,,,
Cc1nc2ccccn2c1C(=O)NCc1ccc2c(c1)OCO2,CID645620,,,0.0,0.0,,,,0.0,0.0,,,0.0,0.0,,,,
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1,CID2354167,,,,,,,,,0.0,,,,,,,,
O=C(OCC(O)CN1CCCCC1)C12CC3CC(CC(C3)C1)C2,CID658438,,,,0.0,,0.0,,,,,,,,,,,
O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCOCC1,CID5310301,,,,,,,,,,,,,,,,,0.0
O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NCc1ccco1,CID650624,,,,,0.0,,,0.0,,,,,,,0.0,,
COCCn1nnnc1SCC(=O)N1CCCCC1,CID650628,,0.0,0.0,0.0,,,,,,,,,,,,,
Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3,CID2064238,,0.0,,,0.0,,0.0,,,,,,0.0,0.0,,0.0,
FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3Cl)nnc12,CID1470916,,,,,,,,,,,,,,0.0,,,
CC(=O)C1=C(NC(=O)c2ccccc2F)CC2C1C2(C)C,CID660183,,,0.0,,,,,0.0,,,,,,,,,
O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1,CID2902740,,,,,,,,,,,,,,,0.0,,
CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,CID2848402,,,,,,0.0,,,,,,,,,,,
Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)cc1,CID4554479,,,,,,0.0,,,,,,,,,,,
O=C(Oc1cccc(O)c1)C1CCCCC1,CID836549,,,,,,,,,,,,,,0.0,,,
Cc1c(N/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C,CID5389195,,,,,,0.0,,,,,,,,,,,
CC1=CC(N2CCCCCC2)=N/C(=C2/C=CC=CC2=O)N1,CID5389196,0.0,,,0.0,,,,,,,,,,,,,
c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1,CID1970834,,,,,,,,,,,0.0,,,,,,
COc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1,CID2566280,,,,,,,,,,,,,,0.0,,,
CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nccs2)n1C,CID2958467,,,,,0.0,,,,,,,0.0,,,,,
Cc1ccccc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1,CID1149679,,,,,,0.0,,,,0.0,,0.0,0.0,,,0.0,
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1,CID15944696,,,,,,,,,,,,,,,0.0,,
O=c1nc(SCC2CCCCO2)[nH]c2ccccc12,CID2999808,,,,0.0,,,,,,,,0.0,0.0,,,,0.0
CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3cn4ccsc4n3)ccc21,CID2999806,0.0,,,0.0,,0.0,,0.0,,,0.0,,0.0,,,,0.0
COc1ccc(NC(=O)CC2SC(NCc3ccccc3OC)=NC2=O)cc1,CID2999804,,,,,0.0,,,,,,0.0,,,,,,
CCN(CC)S(=O)(=O)c1ccc2oc(SCC3CN=C(c4ccc(OC)cc4)S3)nc2c1,CID2999800,,,,,,,,,0.0,,,,,0.0,,,
O=C(CCc1nc(-c2cccs2)no1)Nc1cnc2ccccc2c1,CID3238508,,0.0,0.0,,0.0,,0.0,,,,,,,0.0,,,0.0
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C#N)c1C,CID9531908,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,CID959115,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2cccnc2n1Cc1ccccc1)NC1CCCCC1,CID3214164,,,,,,,,,,,0.0,,,,,,
Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-],CID2980490,,,,,,0.0,,,,,,,,,0.0,,
Cn1c(=O)cc(OCCCC(=O)NCc2ccccn2)c2ccccc21,CID3236629,,,,,0.0,0.0,,,0.0,,,0.0,,,,,
CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21,CID3236628,,0.0,,,0.0,,,,0.0,0.0,,,,,,,
O=C(NCCN1CCCCC1)c1ccc(=O)oc1,CID662532,,,,,,,0.0,0.0,,,,0.0,,,,,
CSc1nc(C)cc(OCC(=O)n2nc(C)cc2C)n1,CID662533,,0.0,0.0,0.0,,,,,0.0,0.0,,,,,0.0,0.0,0.0
COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1,CID662536,0.0,,,0.0,0.0,,,,,0.0,,,,0.0,0.0,,
CC1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,CID3236622,0.0,,,,0.0,0.0,,,0.0,,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1,CID3236625,,,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,
Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1,CID3236624,0.0,,,,,,,,,,,,,,,,
CCOC(=O)c1sc2ncn(/N=C/c3cccnc3)c(=O)c2c1C,CID722398,,,,,,,,,0.0,,,,,,,,
Cc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)o1,CID2873894,0.0,,,,,,,,0.0,,,,0.0,,,,0.0
CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O,CID3845289,,,,,,,,,,,,,,,0.0,,
C/C(=N\c1ccccc1)Nc1ccccc1,CID12117,0.0,,,,,,,,,0.0,,,,,,,
CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1,CID3736426,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)n1C,CID2125807,0.0,,0.0,,0.0,,,,,0.0,,,,,,0.0,
O=c1c2ccccc2oc2nc3ccn(Cc4ccncc4)c(=O)c3cc12,CID1482302,,,,,,,,,,,,,,0.0,,,
CC(NC(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc2c(c1)OCCO2,CID3245503,,,0.0,0.0,,0.0,,,,,,,,,,,
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCOCC2)CC1C,CID3245506,,,,,,,,,,,,,,,,0.0,
Cc1cc(N2C(=O)C3CCCN3C2c2sccc2C)no1,CID3245507,,0.0,,0.0,,,,0.0,,,,,,,,,
Cc1ccc(CN2CCN(CC(=O)N3CCc4ccccc4C3)C2=O)cc1,CID3245508,,0.0,,,,,,0.0,,0.0,,,,,0.0,,
CC(C)(C)c1ccc(C(=O)NC2=NONC2=C2N=c3ccccc3=N2)cc1,CID5504419,,0.0,0.0,,,,,,,,,,,,,,0.0
O=C(c1ccccc1Sc1cccc2ccccc12)N1CCOCC1,CID826557,,,,,,,,,,0.0,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1,CID893820,,0.0,,,,,,0.0,,,,,,,,0.0,
O=S(=O)(Nc1ccccc1O)c1ccc(-c2ccccc2)cc1,CID893823,,,,,,,,,,,,,,,0.0,,
O=C(CCc1ccccc1)NNC(=O)COc1ccccc1,CID3139321,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)coc2c1,CID2080007,,,,,,,,,,,,,,,0.0,,
Cc1ccsc1C(=O)C1CCCN(Cc2sc(N(C)C)nc2Cl)C1,CID16192428,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(CCN(C)C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)n1,CID16192424,,,,,,,,,,,,,,,0.0,,
N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1,CID1004422,,,,,,,,,,0.0,,,,,,,
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12,CID648190,,,,0.0,,,0.0,,,,,,,,,0.0,
CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3CCOCC3)cc21,CID5091166,,,,,0.0,,,,,0.0,,,,,,,
O=C1c2ccccc2CN1CCNS(=O)(=O)c1ccc2ccccc2c1,CID1960218,,,,,,0.0,,,,,0.0,0.0,,,,,
O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1,CID3240283,,,,,0.0,,,,,,,,,,,,
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)cc1,CID3240281,,,,,,,,,,,,,,,,,0.0
Cc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccccc1,CID2541009,,,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,,
Cn1c(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)nnc1C12CC3CC(CC(C3)C1)C2,CID2923386,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,,
OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1,CID2884552,,,,,0.0,,,,,,,,,,,,
Cc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n(-c2ccccc2)n1C,CID1423270,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc(-c2ccccc2)cs1)NCCN1C(=O)CSC1=O,CID2464991,,,,,,,,,,,,,,,0.0,,
Nc1[nH]c(SCC(=O)N2CCOCC2)nc(=O)c1-c1ccccc1,CID2217888,,,,,,,,,,,,,,,0.0,,
CC(=O)NCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,CID3240869,,,,,,,0.0,,0.0,,,0.0,,,,,0.0
COC1=CC(=C2NN=C(SCC(=O)Nc3cc(C)on3)N2C)C=C(OC)C1=O,CID5448673,,,,,,,,0.0,,,,,0.0,,,,
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2540336,,0.0,,,,,,,,0.0,,,0.0,,,,
CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccccc1,CID2133645,,,,,,,,,,,,,,0.0,0.0,,
COC1=CC(=C2NN=C(SCc3cccnc3)N2C)C=C(OC)C1=O,CID5448674,,,,,,,,,,,,,,,,,0.0
O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,CID576549,,,,0.0,,,,,,0.0,0.0,0.0,,,,0.0,0.0
Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1,CID2865195,,,,,,,,0.0,,,,,,,,,
CCOC(=O)C1CCCN(C2CCN(Cc3nc(-c4ccccc4)no3)CC2)C1,CID16191700,,,,,,,,,,,,,,,0.0,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3o2)CC1,CID1502186,,,,,0.0,,0.0,,,,,0.0,,,,,
O=C1C=Cc2ccccc2/C1=C/Nc1nccs1,CID5749834,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(c1ccccc1)c1ccccc1,CID1360847,,,,,,,,,,,,,,,0.0,,
O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccs1,CID1829480,,,,,,,,,,,,,,0.0,0.0,,
Cc1csc(SCC(=O)NC(=O)NCc2ccccc2)n1,CID2125060,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,,,,
Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3,CID704116,,,,0.0,,,,,,0.0,,,,,0.0,,
N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1,CID4982990,,,,,,0.0,,,,,,,,,,,
COc1ccc(OCC(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,CID2670545,,,,,,,,,,,,,,,0.0,,
Cc1cc2oc(=O)c3c(c2cc1OCc1nn[nH]n1)CCCC3,CID666969,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,,
COC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1,CID756673,,,,,,,,,0.0,,0.0,,,0.0,,,
C1=C(CCNc2ncnc3nc[nH]c23)CCCC1,CID756676,,0.0,0.0,,,,0.0,,,,,,0.0,,0.0,,
O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1,CID2622592,,,,,,,,,,,,,,,0.0,,
S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1,CID1224224,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)C)c3cnc4ccccc4c3)n2)o1,CID653591,,,,,,,,,,,,,0.0,,,,
O=C(NN1C(=O)C2C3CCC(O3)C2C1=O)c1ccco1,CID3340531,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2nc(NC3CC3)nc(-n3ccnc3)n2)cc1,CID714196,,,,,,,,,,,,,0.0,,,,
COc1ccc(CNC(=O)CSc2nnnn2Cc2ccccc2)cc1,CID647977,0.0,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,0.0,
CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O,CID647970,,0.0,,,0.0,,,,,,0.0,,0.0,,0.0,0.0,
c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,CID647973,,,,,,,,0.0,,,,0.0,,,,,
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3237437,0.0,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,0.0,
Cc1cccc(NC(=O)c2ccc(N(C)C3CCCCC3)c([N+](=O)[O-])c2)n1,CID2969164,,,,,,0.0,,,,,,0.0,,,,,
Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1,CID5346844,,,,,,0.0,,,,,,,,0.0,,,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O,CID2820385,,,,,,,,,,0.0,0.0,,,0.0,,,
O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1cccnc1,CID2148819,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc(N2CCOCC2)nc1)N1CCCCC1,CID655061,,,0.0,,,,,,,,0.0,,0.0,,,,
O=C(Nc1nnc(C2CCCC2)s1)C1CCC1,CID655064,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,0.0
Nc1nc(CSc2nc3ccccc3s2)nc(N2CCCCC2)n1,CID655068,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,
CCCC1(CCC)C(=O)N=C(NCc2ccccc2)NC1=O,CID655069,0.0,,,,,,,,,,,,,,,,
CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N,CID387795,,0.0,,,,,,,,,,0.0,,,,,
Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1,CID920390,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1cnc2nc(NCc3ccc(OCc4ccccc4)cc3)[nH]n2c1=O,CID1242984,,,,,,,,,,,0.0,0.0,,,,,
Clc1nn2cnnc2c2ccccc12,CID313633,,,,,,,,,,,,,,0.0,,,
Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1,CID793776,,0.0,,,,,,,,,0.0,0.0,,,0.0,,
Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,CID16190309,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2,CID3240548,,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,,
Cc1cc(C)n(CC(=O)n2c3ccccc3c3ccccc32)n1,CID3119235,0.0,,0.0,0.0,,,,,,,,,,,,0.0,
CCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CCC2,CID727701,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1,CID15945097,,,,,,,,,,,,,,,0.0,,
O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)c2ccccc2o1,CID2103682,,,,,,,0.0,0.0,,,,,0.0,0.0,0.0,,
Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nccs1,CID2621044,0.0,,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,,,
Cc1csc(N(C)C(=O)CSc2nnc(COc3cccc4ccccc34)o2)n1,CID651697,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccc2c(c1)N(CC(=O)N1CCN(c3nc4ccccc4s3)CC1)C(=O)C(C)O2,CID654331,,,,,0.0,,,0.0,,,,,,,,,0.0
Cc1cccnc1NCc1ccc(O)c2ncccc12,CID654330,,,,0.0,,,,,,,,0.0,0.0,,,0.0,
O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)NCC1CCCO1,CID654336,,,0.0,,,,,,,,,,,,,0.0,
CCOC(=O)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,CID1116205,,,,,,,0.0,,,,,,0.0,0.0,,,
O=C(Nc1ccc(N2CCCCC2)c(C(=O)O)c1)c1ccco1,CID880567,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,0.0,,0.0,
O=C(CN1C2=NCCCN2c2ccccc21)c1cccs1,CID3113665,,,,0.0,,,,,,,,,,,,,0.0
COC1=C/C(=C/C(C#N)=C2\NN=C(N3CCOCC3)N2c2ccccc2)C=CC1=O,CID6522541,,,,,,,,,,,,,,,0.0,,
Cc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl,CID5309568,,,,0.0,,,,,,,,,,,,,0.0
O=C(NCc1ccncc1)c1cnccn1,CID896752,,,,,,,,,,,,0.0,,,,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,CID5309564,0.0,,,,,,,,,,,,,,,,
CN(CCCNC(=O)Cn1cc2c(n1)CCCC2)C1CCCCC1,CID5309567,,,,,,,,0.0,,,,0.0,,,,,
Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3)o2)c1,CID4107783,,,,,,0.0,,,,,,,,,,,
Clc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12,CID2535143,,,,,,,,,,,,,,,0.0,,
O=C(CSC(=S)N1CCOCC1)c1ccccc1,CID763992,,,,,,,,,,,,,,0.0,,,
Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1,CID650502,0.0,,,,,,,,,,,,,,,,
CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID1315768,,,,,,,,,,,,,,0.0,,,
CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1,CID3190317,,,,,,0.0,,,,,,,,,,,
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1,CID1720467,,,,,,,,,,,,,,,0.0,,
CCCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12,CID3105000,,,,,,,,,,,,,,,0.0,,
Cn1cccc1-c1nc2ccc(NC(=O)c3ccccc3)cc2[nH]1,CID828659,,,0.0,,,,,0.0,,,,0.0,,,,0.0,
Cn1cccc1-c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1,CID828652,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,,,0.0,
CCCc1cc(=O)nc(N/C(=N/C(=O)C(C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)[nH]1,CID2955406,,,0.0,,,,,,,,,,,,,,
CC(C)CC(C(=O)Nn1cnnc1)N1C(=O)c2ccccc2C1=O,CID2998629,,0.0,,0.0,,,,0.0,,,,,,,,,
NC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,CID2998625,,,,,,,,,0.0,,0.0,,,,,,
c1ccc2sc(C3CCCNC3)nc2c1,CID2998624,,,,,0.0,,,,,,,,0.0,,,,
Cc1noc(C)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,CID2998627,,,,0.0,,,,,,,,,0.0,,,,
O=C(Cn1cnc2ccccc2c1=O)NC1CCCc2ccccc21,CID2998620,,,0.0,,0.0,,,,0.0,,,,,,0.0,,
O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cn1,CID971239,0.0,,0.0,,,,,,,,,,,,,,0.0
Cc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1,CID2999396,,0.0,,,,0.0,0.0,,0.0,,,,,,,,
CCOc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4C)CC3)c(C#N)cc2c1,CID647185,0.0,,,,,,,,,,,,,,,,0.0
CC(=O)c1c(C)[nH]c(C(=O)OC2CCCCC2=O)c1C,CID2999394,,,0.0,0.0,,,,0.0,,0.0,,,,,,0.0,0.0
Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1,CID647187,0.0,0.0,,,0.0,,,,0.0,0.0,,,,,,,0.0
CN1CC(=O)N=C1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,CID2999393,0.0,,,0.0,0.0,,,,,,,,,,,,0.0
Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)CC(C)N2C(=O)C1CC1,CID653059,0.0,,,,,0.0,,,,,,,,,,,
CC(C)(C)c1ccc(S(=O)(=O)CC(O)CSc2nc3c(cc2C#N)CCCC3)cc1,CID2942761,,,,,,0.0,,,,,0.0,,,,,,
CC1CCC(C(C)C)C(OC(=O)CSc2nnc(N)s2)C1,CID3530633,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2,CID3242752,,,0.0,,0.0,,,,,0.0,,,,,,0.0,0.0
CCCCN1C(=O)C(NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,CID3310612,,,,,,,,,0.0,,,,,,,,
CN(CC1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12,CID2999577,,,,,0.0,,0.0,,,,,,0.0,,,,
O=S(=O)(c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1,CID2999579,,,,,0.0,,,0.0,0.0,,,0.0,,,,,
O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2,CID2548696,,,,,,,,,,0.0,,,,0.0,,,
Cc1c(C(=O)NC2CCCCC2)oc2c1C(=O)CC(C)(C)C2,CID972762,,,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,
Nc1nonc1-c1noc(-c2ccc(Br)o2)n1,CID599637,0.0,,,,,,,,0.0,,,,,,,,0.0
O=c1[nH]c2ccccc2n2c(-c3ccccc3)nnc12,CID901348,,,,,,,,,,,,0.0,,,0.0,,
O=C(OCc1nc(-c2ccccc2)oc1COC(=O)c1ccco1)c1ccco1,CID644457,,,0.0,,,,,0.0,,,,,,,,,
CC1(C(=O)CSc2nc3ccccc3[nH]2)CCC(=O)O1,CID591423,,0.0,,0.0,,,0.0,0.0,,,,,,,,,0.0
Cc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1,CID845855,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(CN2CN=C3Nc4ccccc4N3C2)cc1,CID5423670,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,CID2365151,,,,,,,0.0,,0.0,,,,0.0,,0.0,,
CCCN(CC1CC1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2431399,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,CID1357171,,,,,,,,,,0.0,,,,,,,
COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1,CID1357172,,,,,,0.0,,,,,,,,,,,
COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)N1CCOCC1,CID2952974,0.0,,,,,,,,,,,,,,,,
CC(C)Cn1cc(C(=O)NCCCN2CCCC2=O)c2c3ccccc3n(C)c2c1=O,CID3237042,0.0,0.0,,,,,,,,0.0,,,0.0,,,,
O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1,CID3237043,,0.0,,,,,,,0.0,,,,,,,0.0,
O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,CID2598042,,,,,,0.0,,,0.0,,,0.0,,,,,
O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccnc1,CID2352096,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,CID666440,0.0,,,,,,,,,,,,0.0,,,0.0,0.0
CSc1nc2c(ccc3ccccc32)o1,CID741615,,,,,0.0,,,,,0.0,,,,,,,
Cc1cc(C)n2nc3ccccc3c2n1,CID2320560,,,,0.0,,,,,,0.0,,,,,,,
O=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1,CID651438,,,,,,,,,0.0,0.0,,0.0,,,0.0,0.0,
CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2C2CC2)cc1,CID651436,,,,0.0,,,0.0,,,0.0,0.0,,0.0,0.0,,0.0,
COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1,CID651435,,,0.0,,,,,,,,,,,,,,0.0
Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1,CID658313,,,,,,,,,,,,0.0,0.0,,,,0.0
Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2)n1,CID2532658,,,,,,,,,,,,,,0.0,,,
COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1,CID1653161,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2ccccc2)cc1NCc1ccccc1C,CID2846564,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O,CID867145,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2nnn1Cc1ccccn1,CID655179,,0.0,0.0,,,,,0.0,,0.0,,0.0,0.0,,,,0.0
O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2,CID2997706,,0.0,,,0.0,0.0,,,,0.0,,,,,,,
Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1,CID2997704,0.0,,0.0,,,,0.0,,,,,,,,,,
O=C(NCc1ccco1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,CID2937547,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)NCc1ccccc1)c1cccnc1,CID827112,,,,,,,,,,,,,,0.0,,,
OC(CNc1ccccc1)COc1ccc(OCC(O)CNc2ccccc2)cc1,CID2852501,,,,,,,,,,,,0.0,,,,,
Cc1nc2c(C(=O)N3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl,CID4114218,,,,,,,,,,,,,,,0.0,,
O=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12,CID700853,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,0.0,,,,
CC(=O)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,CID3239207,,,,0.0,,,,,,,,,0.0,,,,
Nc1ccc(-n2nnnc2CN2CCOCC2)cc1,CID3184571,,,,,,,,,,,,,,,0.0,,
Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1,CID5360959,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccccn1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,CID1034248,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1,CID3557499,,,,,,,,,,1.0,,,,,,,
Cn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cn1,CID3556765,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCc2ccccc21,CID2202945,,,,,,,,,,0.0,,,,0.0,,,
O=C(O)C1C2C=CC(O2)C1C(=O)NCCc1cccc(Cl)c1,CID2930673,,,,,,,,,,,,,,0.0,,,
COc1cc(C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC,CID6617933,,,,,,,,,,,,,,0.0,,,
O=C(COc1ncnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1,CID2371172,,,0.0,,,,,,,0.0,,,,0.0,,,0.0
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cccc2ccccc12,CID701189,,0.0,0.0,,,,0.0,,,,,,,,0.0,,
Oc1cc(Cc2ccccc2)cnc1CN1CCOCC1,CID744770,,,,0.0,,,0.0,,,,,0.0,,,,,
Clc1ccccc1CSc1nncn1-c1cccnc1,CID864414,,,,,,,,,,,,,,,0.0,,
Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1,CID3364135,,,,,,,,,,,,,,0.0,,,
CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)c1,CID982568,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1,CID2540256,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,,,
CC(=O)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1,CID898295,,0.0,,,,,,,,,,,0.0,0.0,,,
O=C1/C(=C/c2ccccc2)Oc2cc(OC(=O)N3CCOCC3)ccc21,CID2000854,,,,,,,,,,,,,,0.0,,,
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCC1,CID3231053,,,,,,,,,,,,,,,0.0,,
COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC,CID3236581,,,0.0,,,0.0,0.0,,,,,,,,,,0.0
O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,CID3236582,,,,0.0,,,0.0,0.0,,,,,,,,0.0,0.0
CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1,CID3236583,,,,0.0,,,,,,,,,0.0,,,0.0,
COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1,CID969986,,,,,,,,,,,,,,0.0,,,
O=C(OCc1cc(-c2ccccc2)no1)c1ccc2ccccc2n1,CID666233,0.0,,,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,
COc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc1OC,CID1335041,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1sc2nc(NC(=O)C3CC3)sc2c1C,CID3467855,,,,,0.0,,,,,,,,0.0,,,,
CCn1cc(C(=O)Nc2ccc(-n3cnnn3)c(OC)c2)c(=O)c2ccc(C)nc21,CID646376,,0.0,,0.0,,,,,,0.0,,,0.0,,0.0,,
O=C(CN1C2CCC1CC(NC(=O)C1CC1)C2)NCc1ccccc1,CID646851,0.0,,0.0,,,0.0,,0.0,,,,,,,,0.0,
C/C(=N/NC(=O)c1ccccc1)C1CC1,CID5337561,,,,,,0.0,,,,,,,,,,,
C/C(=N/NC(=O)Nc1ccccc1)C1CC1,CID5337562,,,,,,0.0,,,,,,,,,,,
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2cccc3cccnc23)o1,CID2225916,,,,,,,,,0.0,,,0.0,,,,,
O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,CID9550281,,,,,,0.0,,,,,,,,,,,
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N,CID648943,,,,0.0,,,,0.0,,,,,,0.0,,0.0,0.0
Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1,CID1979096,,,,,,0.0,,,0.0,0.0,,0.0,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,CID1094196,,,,,,0.0,,,0.0,0.0,,0.0,,,,,
O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCCCCC1,CID2906607,,,,,,,,,,0.0,,,,,,,
COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1,CID648947,,,,0.0,0.0,,,,,,,,,,,0.0,0.0
CC1(C)CC(=O)C(=CNCCCn2ccnc2)C(=O)C1,CID2841616,,,,0.0,,0.0,,,,,,0.0,0.0,,,,
CCN(CC)c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1,CID1209894,,,,,,,,,,,,,,0.0,,,
c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1,CID667157,,0.0,,,1.0,,,,,,0.0,,,,,,
Cc1ccc(C(=O)Nc2ccc(C(=O)NN/C=C3\C=Nc4ccccc43)cc2)cc1,CID12004543,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC,CID3245205,,,0.0,,0.0,0.0,0.0,,,,0.0,,,,,,
O=C(NCc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,CID3245207,,,,0.0,,,,,,,,,,,,0.0,
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,CID3245201,,,0.0,,,,,,,,,,0.0,,,,
COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1OC,CID3245200,0.0,,,,,,,,,,0.0,,,,,,
O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,CID3245203,,,,,0.0,,,,,,,,,,,,
O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,CID3245202,,,,,,,,,,,,,0.0,,,,
Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1,CID3244557,0.0,,,0.0,,0.0,,,,,,,,,,,0.0
O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3244559,,,,,,,,,,,,,,,,0.0,0.0
Cc1ccc2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc2c1,CID1156700,,,,,,,,,,,,0.0,,,,,
Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)no1,CID1632895,,,,0.0,0.0,,,,,,,0.0,,,,,
O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,CID781446,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1C,CID12006147,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3c(no[n+]3[O-])c12,CID1352598,0.0,,,,,,,,,,,,0.0,,,,
O=C(Cn1c(-c2ccccn2)nc2ccccc21)NCCN1CCOCC1,CID2959218,,,,0.0,,,0.0,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)/C=C/c2cccs2)CC1,CID2326411,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1,CID3989718,,,,,,,,,,,,,,,0.0,,
COc1ccc(CN(CC2CCCO2)C(=O)c2cc3sccc3n2C)c(OC)c1,CID3225333,,,,,,,,,,,,,,,0.0,,
CN1C=CC=C/C1=C1/SC(=S)N(Cc2ccccc2)C1=O,CID1734112,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1,CID1251070,,,,,,,,,,,0.0,,,0.0,,,
O=C(COc1ccc2ccccc2c1Br)Nc1ncn[nH]1,CID2215917,,,,,,,0.0,,0.0,,0.0,,,,0.0,,0.0
Cc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,CID1251079,,,,,,,,,,,0.0,,,,,,
O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1,CID2202206,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCN2CCOCC2)CO1,CID664235,,,0.0,,,,,,,,,,,,,,0.0
COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2,CID664237,0.0,0.0,0.0,0.0,0.0,,,,,,,0.0,0.0,,,,0.0
CCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1,CID2338636,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC,CID3242940,,,,,0.0,,,,,,1.0,,,,,0.0,
CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1,CID3245135,0.0,,,,,0.0,,,,,,,,,,,
COc1ccc(CNC(=O)c2cccc(N3CCCC3=O)c2)cc1,CID3242036,0.0,0.0,,0.0,,,,,0.0,,,,,,0.0,,
COc1cc2c(C)nc3c(cnn3-c3ccccc3)c2cc1OC,CID818230,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(OCc2ccc(Cl)cc2)C2C=C(C)C=CC2N=C1,CID3635397,,,,,,0.0,,,,,,,,,,,
Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1,CID3936928,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)no1,CID4882535,,,,,,,,,,,,,,0.0,,,
NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1,CID1252576,,,,,,,,,,,,,,,,0.0,
Cc1cc(SCC(=O)N2CCCCC2)nc(C)n1,CID664892,,,,0.0,,,,,,0.0,,,0.0,,0.0,,0.0
O=C(Oc1cc(=O)oc2ccccc12)c1ccco1,CID664894,,,,,,0.0,,,,,,,,0.0,,,
COc1ccc(CCNc2oc(Cc3cccc4ccccc34)nc2C#N)cc1OC,CID664897,0.0,,,,0.0,,0.0,,,,,0.0,0.0,,,,
Cc1cc(Oc2ccc(-c3ccccc3)cc2)n2ncnc2n1,CID2558436,,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)Cc2cn3cccnc3n2)cc1,CID665144,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,,,0.0,0.0
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,CID969516,,,,0.0,,,,,,,,,,,,,
Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccs3)n2c1,CID3480722,,,,,,,,,,,,,,,0.0,,
Cc1nc2nc(-c3cccs3)cn2nc1C,CID615484,,,,,,,,,,0.0,0.0,,,,,,0.0
N#Cc1cc2c(nc1SCc1cccnc1)CCC2,CID660241,,0.0,,0.0,,,0.0,,,,0.0,,0.0,,0.0,0.0,
O=C1c2ccccc2CN1CCNS(=O)(=O)c1ccc(Cl)cc1,CID660243,0.0,,,0.0,,,,,,,,,,,,,
N#CC1=C(SCC(=O)NC2CC2)NC(=O)C(C#N)C12CCCCC2,CID660244,,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,
CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)c1,CID2376288,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnnn1-c1ccccc1)CSc1nnnn1-c1ccccc1,CID1964780,,0.0,,,0.0,,,,,,,,,,,,0.0
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,CID646909,,,,,0.0,,,,,,,,0.0,,,,
Clc1ccc(CSc2nnc(Cn3cnc4ccccc43)o2)cc1,CID646906,0.0,0.0,,,0.0,,,,,,0.0,0.0,0.0,,0.0,,0.0
CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3,CID646901,0.0,,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\NCc1cccs1,CID5415835,,,,,,,,,,,,0.0,,,,,
COc1cccc(C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)c5cccc(OC)c5)cc4)nc3)cc2)c1,CID1105616,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1,CID855935,,,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)c2ccccc2Oc2ccccc2)no1,CID652253,0.0,0.0,,,,,0.0,0.0,,,,,,0.0,,,
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN4CCCC4C3)cc2)CC1,CID652256,,,,,0.0,0.0,,,,,,,,,,,
O=C(c1ccco1)N1CCC(n2nnc3ccccc32)CC1,CID652257,,0.0,,,,,,0.0,,,0.0,,,,,,
Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1,CID2449400,,,,,,,,,,,,,,0.0,,,
CC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1,CID12005081,,,,,,,,,,,,,,,0.0,,
O=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1,CID1488634,,,,,,0.0,,,,,,,,,,,
Cc1ccsc1/C=N/Nc1nc2ccccc2[nH]1,CID5140593,,,,,,,,,,,,,,0.0,,,
CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2,CID3236162,,,0.0,,,,0.0,0.0,0.0,0.0,,,,,,,
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)c1,CID2715914,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(Br)c(=O)n(-c2ccccn2)c1,CID661113,0.0,,,,,,0.0,,0.0,,,0.0,,,,,0.0
CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1,CID5310369,,,,,,,0.0,0.0,,,,,,,,,
O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCCC2)CC1,CID650097,0.0,,,,,,0.0,,,,,0.0,,,,,
Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O,CID650090,,0.0,0.0,,0.0,,,,,,,,,,,,0.0
O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,CID650099,,,,,0.0,,,,,,,,0.0,,,,0.0
CCOC(=O)c1cccc(-n2c(-c3ccc(OC)cc3)nc3nc4ccccc4nc32)c1,CID1857545,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1,CID2950084,,,,0.0,,,0.0,,,0.0,,,,,,,0.0
Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C,CID650148,0.0,,,,,0.0,,,,,0.0,,0.0,,,0.0,0.0
CC(NC(=O)OCc1ccccc1)C(=O)NCC1CCCO1,CID655785,,,,0.0,,,,,,0.0,,,,,,,
Cc1nn2c(-c3ccco3)nnc2c2ccccc12,CID1243399,,0.0,,,,,,,,,0.0,,,,,,
CC(NC(=O)C(=O)NN=C1CCCCCC1)c1ccccc1,CID3114011,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1,CID2224533,,,,0.0,,,,,0.0,,,,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2cc(C)ccc2nc1N1CCCCC1,CID5735251,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)nc(N/C(=N/Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1,CID2212688,,0.0,,,,,,,,,,,,0.0,,0.0,
CCN(CC)c1ccc2cc(-c3nnc(-c4ccncc4)o3)c(=O)oc2c1,CID658669,0.0,0.0,0.0,,,,,0.0,,,,,,,,,
CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1,CID658668,,,,0.0,,,,,0.0,,,,,,,0.0,
CC(=O)c1ccc(OC(=O)Cc2ccccc2)cc1,CID2249185,,,,,,0.0,,,,,,,,,,,
O=C(NCCCN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2,CID2954650,,,,0.0,,,,,,,,,0.0,,,,
O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2,CID3239986,,,,,,,,,,,,,0.0,,,,
CCOC1=C/C(=C/C(C(=O)N2CCOCC2)=C2Nc3ccccc3N2)C=C(Cl)C1=O,CID15945353,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(SCc2cnc(-c3ccccc3)o2)nc1=O,CID695373,,0.0,,,,,,,,0.0,0.0,,,,,,
CC1(C)CC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)C1,CID829401,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)NCCc1ccccc1)c1ccco1,CID802883,,,,,,0.0,,,,,,,,,,,
c1cnc(-c2nnc3n2CCCCC3)cn1,CID2331358,,0.0,,0.0,,,0.0,,,,,0.0,,,,,
Cc1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1nc2ccccc2n1C,CID1130518,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1cc(/C=N/c2ccc3ccccc3c2)ccc1Br,CID1247282,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1,CID1293379,,,,,,,,0.0,,0.0,,,,,,,
COc1ccccc1N1C(SCC(=O)N2CCCCC2)=NN/C1=C1\C=CC=CC1=O,CID6398942,,0.0,,0.0,,0.0,,,,,,,,,,,
O=C1C=CC=C/C1=C\Nc1c(-c2ccco2)nc2ccccn12,CID6398940,,,0.0,,,0.0,,,,,,,,,,,
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,CID2105319,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1,CID6242329,,,,,,,,,,,,0.0,,,,,
O=C(Nc1nnc(-c2cccs2)o1)c1ccco1,CID2104440,0.0,,,,,,,,,0.0,,,,,,,
C/C(NCCc1ccccc1)=C1/C(=O)COC1=O,CID788473,,,,0.0,0.0,,,,,,,,,,,0.0,
COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(C)C(=O)C21,CID646138,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O,CID646136,,,0.0,0.0,,,0.0,0.0,,,,,,,,,
CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N,CID646132,,,,,,,0.0,,,,,,,,,0.0,
Cn1ncc2c1ncn1c(-c3ccccc3Cl)nnc21,CID646130,0.0,0.0,,,,,,,,,,,,,,,
Cc1ccc(N2CCN(C(=O)N3CCCC3)CC2)cc1Cl,CID971957,,,0.0,0.0,,,,,,,,,,,,0.0,0.0
CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccco3)C(=N)N12,CID1951731,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccn3)cc2)n1,CID663966,0.0,0.0,0.0,,,,,,,,,0.0,0.0,,,,
CCCCN(CCCC)CC1OCc2ccccc2CO1,CID1552907,,,,,,0.0,,,,,,,,,,,
CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1,CID898906,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1OC,CID12005415,,,,,,,,,,,,,,,0.0,,
O=C(NCCOCCOCCNC(=O)c1cccnc1)c1cccnc1,CID657540,,,,0.0,,,,0.0,,,,,,0.0,,,
Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1,CID5073263,,,,,,0.0,,,,,,,,,,,
O=C(C1CCCCC1)N1CCN(C(=O)C2CCCCC2)CC1,CID235809,0.0,,,,,,,,,,,,,,,0.0,
COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,CID2237488,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,,,,,0.0
CN(C)/C=c1\sc2c(C#N)cc(C(=O)c3ccc(Br)cc3)n2c1=O,CID2998589,,,,,,,,,0.0,,0.0,,,,,0.0,0.0
Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21,CID2998581,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,,,,0.0,0.0
O=C1OCCC1NC1=NCCC1,CID2998583,,,,,,,,,,,,0.0,,0.0,,,
O=C1C2C3C=CC(C3)C2C(=O)N1Cc1cccnc1,CID2998584,0.0,0.0,,,,,,,,0.0,,,,,,,
CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C,CID2998585,,,,,,0.0,,0.0,,0.0,,,,,,0.0,0.0
COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,CID2998586,0.0,,0.0,0.0,,,0.0,,0.0,0.0,,0.0,,,,,
O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,CID1264532,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
CN1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,CID2766280,,,,,,,,,,,,,,,0.0,,
O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCc2ccccc2C1,CID2228980,0.0,,,,0.0,,,,,,,,,,,,
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F,CID825648,,,0.0,,,,,0.0,,,0.0,,,,,,
Cc1ccc(-c2cnc(NC(=O)CCC(=O)N3CCCCC3)n2C)cc1,CID647262,,,,,,,,,,,0.0,,0.0,,,,
O=C(CCC1CCCCC1)Nc1c[nH]c(=O)[nH]c1=O,CID647264,,,,,,,,0.0,,,,0.0,,,,,
Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1,CID976951,,,,,,,0.0,,,,,,,,0.0,,0.0
O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2c(c1)OCCO2,CID2366506,,,,,,,,,,,,,,,0.0,,
O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1,CID900714,0.0,,,,,,0.0,,,,,,,,0.0,0.0,
Cc1nc2ccc(C(=O)N3CCSCC3)cc2s1,CID900717,,,,,,,,,,0.0,,0.0,,,,,
C1=NC2=NC3=C(CCCC3)C(c3ccccc3)N2N1,CID5742538,,,0.0,,,,,,0.0,,,,0.0,,,,0.0
Cc1cc(N/C=C/C(=O)c2cccc3ccccc23)no1,CID1913054,0.0,,,0.0,0.0,,0.0,,,,,,,,,,
Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,CID3265648,,,,,,,,,,,,0.0,,,,,
c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1,CID1946433,,,,,,,,,,,0.0,,,,0.0,,
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1,CID3242098,,,,,,,,,,,,,0.0,,0.0,,
O=c1cc[nH]c2cccc(Cc3ccccc3)c12,CID656232,0.0,0.0,,,,0.0,,,0.0,0.0,,,,,,0.0,
O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2,CID3242097,,,,,,,,,,,,,0.0,0.0,,,0.0
NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)CCC2=O)c1,CID895859,,,,,,,,,,,0.0,0.0,0.0,,,0.0,
O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccccc1,CID2883028,,,,,,,,,,,,,,,0.0,,
Cc1nnc(N(Cc2ccccc2)C(=O)c2cnccn2)s1,CID647815,,,,0.0,0.0,0.0,,0.0,,,,,0.0,,,0.0,
CCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N,CID647812,,,,,,,,,,,,,,,,0.0,
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2,CID2227246,,,,,,,,,,,,,,,,0.0,
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,CID3245775,,,,,,,0.0,,,,,,,,,,
CCOC(=O)Nc1oc2ccccc2c(=O)c1CN1CCOCC1,CID3245776,0.0,,,,0.0,0.0,,0.0,,,,,0.0,,,,
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,CID2109001,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2c(C(C)(C)C)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,CID1036542,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)cc1,CID3136684,,,,,,,,,,,,0.0,,,,,
Cc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C,CID1453281,,,,,,,,,,,0.0,,,,,,
COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2)n1,CID1463759,,,,,,,,,,,,,,0.0,,,
Oc1c(Cl)cc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,CID2866159,,,,,,,,,,,,0.0,,,,,
COc1ccc(C)cc1-n1nnnc1SCc1nc(=O)c2ccccc2[nH]1,CID2565552,,,,,,,,,,,,,,,0.0,,
CCc1noc(C)c1C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1,CID1229843,,,,,,0.0,,,,,,,,,,,
COc1ccc(C2(O)CCN(CCCCOc3ccccc3)CC2)cc1,CID646673,,,,,,,,,,,,,,0.0,,,
Fc1ccc2c(c1)=C(c1ccncc1)NN=C(c1cccnc1)N=2,CID866174,,,,,,,,,,,,0.0,,,,,
NS(=O)(=O)c1ccc(CCNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,CID3244028,,0.0,,,,0.0,,,,,,,,,,,
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1,CID3244023,,,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0
O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3244020,,0.0,,,0.0,0.0,,,0.0,,,,0.0,,,0.0,0.0
COc1ccc(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,CID3244027,,,,,,,,,,,,,,,,0.0,0.0
Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1,CID701680,,,,0.0,,,0.0,,,,0.0,,,,,0.0,
O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)NC1CC1,CID652337,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,,,,
O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccnc1,CID759757,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1,CID2013066,,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,
COc1ccc2cc(-c3cc(C(=O)O)c4ccccc4n3)ccc2c1,CID5003862,,,,,,0.0,,,,,,,,,,,
COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cn1,CID2228164,,0.0,,,,,,,0.0,,,0.0,0.0,,,,0.0
COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC,CID3240655,0.0,,,,,,,,,,,,,,,,
O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,CID3240657,,,,,,0.0,,0.0,,,,,,,,,
O=C1CC(c2ccccc2)=Nc2ccccc2N1Cc1ccccc1,CID4259978,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ncn[nH]1,CID1517499,,0.0,,0.0,,,,,,,,,0.0,,,,
COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1,CID850682,,,,,,,,,,,,,,0.0,,,
O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2c(c1)CCCC2,CID654295,,0.0,,,,,,,,,,,0.0,,,0.0,
c1ccc(CCSc2ncnc3nc[nH]c23)cc1,CID592527,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccn2)CC1,CID1033065,0.0,,,,,,,,,,,,,,,0.0,
CCOc1cc(C(=O)N2CCC3(CC2)OCCO3)cc(OCC)c1OCC,CID2225480,,,,,,,0.0,0.0,,,,,,,,,
Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,CID4675880,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccnc1,CID279885,,,,,,,,,,,0.0,0.0,,,,,
O=C(CCn1c(=O)oc2ccccc21)Nc1ccon1,CID3242878,,0.0,,0.0,,,,,0.0,,,,,,,,
O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2,CID3242873,0.0,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccc(C)cc1,CID1001961,,,,,,0.0,,,,,,0.0,,,,,
O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1c(F)cccc1Cl,CID2458093,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12,CID5110655,,,,,,,,,,,,,,,0.0,,
N#CC1=C(/C=N/c2ccccc2O)CCC1,CID658582,,,,,,,0.0,,,0.0,,0.0,,,,0.0,0.0
COc1ccc(N2CC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1,CID3559578,0.0,,,0.0,,,,,,,,,,,,0.0,
Cc1cc(C)n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2n1,CID1518588,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,,,
Cc1nnc(NC(=O)CSc2nnnn2Cc2ccccc2)s1,CID2222135,,0.0,,0.0,0.0,,,,,,,,,,,,0.0
O=C(CN1CCOCC1)N/N=C/c1ccccc1,CID3998829,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1,CID4604163,,,,,,,,,,,,,,0.0,,,
Cc1ccc(N/C(=C/C(=O)C(=O)OC(C)C)c2ccccc2)cc1,CID1921530,,,,,,0.0,,,,,,,,,,,
CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1,CID1922043,,,,,,0.0,,,,,,,,,,,
Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)c1,CID1429292,,,,,,,,,,,0.0,,,0.0,,,
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,CID1429298,,,,,,,,,,0.0,0.0,,,,,,
Cc1cc(=O)nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2C)[nH]1,CID1256621,,,,,,,,,,,,,,,0.0,,
N#CCc1nc2n(n1)Cc1ccccc1-2,CID2323406,,0.0,,,,,,,,,,,,,,,
Fc1ccc(OCc2nn3cnnc3s2)cc1,CID666126,,0.0,,0.0,,,,,,,,,,,,,
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1,CID666123,0.0,,0.0,,,,0.0,,,,,,,,,,
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccccc4)CC3)C(=O)C2)cc1,CID2887002,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1,CID655994,,,,,,,,0.0,,,,,,,,0.0,
N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1,CID653108,,,,,0.0,,0.0,,0.0,,0.0,,,,,,
O=C(NCc1ccccc1)N(Cc1nc(=O)c2ccccc2[nH]1)C1CCCC1,CID655282,0.0,,,,,,,,,,0.0,0.0,0.0,,0.0,,0.0
c1cnc(SCCOc2ccc3c(c2)CCC3)nc1,CID2199716,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CSc1nc2ccccc2o1,CID662116,0.0,,,,,,,,,,,0.0,,,,,
N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1,CID4916546,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)c2ccc(CSc3ccccc3)o2)cc1,CID2146644,,,,,,,,,,,,,,0.0,,,
CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2C(N)=O)C1,CID3635174,,,,,,,,,,,,,0.0,,0.0,,
Cc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,CID3219958,,,,,,,,,,,0.0,,,,,,
Cc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1,CID653104,,0.0,,,,0.0,0.0,0.0,,0.0,,,,,,,
COc1cccc(-c2csc3nnc(SCC(=O)NCc4cccs4)n23)c1,CID653106,,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,
O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1,CID1263308,0.0,,,0.0,0.0,,,,0.0,0.0,,,,,,,0.0
COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1,CID3239725,,,,,,,,0.0,,,,,,,,,
Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc2ccccc12,CID757996,,,,,,0.0,,,,,,,,,,,
O=C(c1cnccn1)N1CCc2ccccc21,CID862116,,0.0,,,,,,,,,,,,,0.0,0.0,
Cn1c(-c2ccc(-c3ccccc3)cc2)c[nH]c1=S,CID4962048,,,,,,0.0,,,,,,,,0.0,,,
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1,CID2927771,,,,,,,,,0.0,,0.0,,,,,,
Cc1nc(SCC(=O)OCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,CID5310558,,,,,,,,,,,0.0,,,,,,
Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc43)c(=O)[nH]c2cc1C,CID651714,,,,,,,,,,0.0,,,,,,0.0,
[O-][N+]12CC[N+]([O-])(CC1)c1ccccc12,CID2839631,,,,,,,,0.0,,,,,,,,0.0,
O=C(NCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2,CID2864086,0.0,,,,,0.0,,,0.0,,,,,,,0.0,
O=C(NC1CCCC1)c1ccc(Br)s1,CID1245660,,,,,,,,,0.0,,,,,0.0,,,0.0
CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccn1,CID648204,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,
O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)NCc1cccs1,CID648202,0.0,,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,
O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,CID2955856,,,,,,,,0.0,,,,,,,,,
O=C(NCc1ccncc1)/C(=N\O)c1ccccc1,CID6411265,,,0.0,,,,0.0,,,,,,0.0,,,,
COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(NC(=O)C2CC2)c1,CID1482766,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2,CID1251136,,,0.0,,0.0,0.0,,,,0.0,,,,,,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1cn2ccccc2n1,CID4880974,,,,,,0.0,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCC2=O)cc1,CID1259709,,0.0,,,,,,,,,,,0.0,,,0.0,0.0
OC(COc1ccc2ccccc2c1)CN1CCN(c2ccc(F)cc2)CC1,CID2770451,,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1ccc(C2CC(=O)Nc3sc(C(N)=O)c(N)c32)cc1,CID2940918,,,,0.0,,,,,,,,,,,,0.0,
Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1,CID1468320,,,,,,,,,,,,,,,0.0,,
CC1CCc2cc(F)ccc2N1C(=O)C1(C)CC1(Cl)Cl,CID2971206,,,,,,,,,,0.0,,,,,,,
Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CCCC1,CID6622102,,,,,,0.0,,,,,,,,,,,
Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(=O)NC1CCCCC1,CID2204326,,,,,,,,,0.0,,,,,,0.0,,
Cn1nc(C(=O)NC2CCCCCC2)ccc1=O,CID2574206,,0.0,,0.0,,,,,0.0,,,0.0,,,,,
Cc1ccc(OS(=O)Nc2cccc3nccnc23)cc1,CID1121076,,0.0,,0.0,,,0.0,,,,0.0,,,,0.0,,
c1ccc(-n2nnnc2-n2nnc3ccccc32)cc1,CID2419715,,,,0.0,0.0,,,,,,,,,,,,
O=C(NC1CCCCC1)c1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1,CID649558,0.0,,0.0,,,,0.0,,,,0.0,,0.0,,,,0.0
OCCN1C2CCC1CC(O)(c1ccc(F)cc1)C2,CID649551,,,0.0,,,,,0.0,,,0.0,,0.0,,,,
Cc1cc(S(=O)(=O)N2CCN(c3ncccn3)CC2)ccc1-n1cnnn1,CID649553,,0.0,,,0.0,,,,,,,,,,,,
O=C1C(=C2C(=O)c3ccccc3C2=O)Nc2ccccc21,CID649556,,,,,,,,,,,,,0.0,,,,
O=c1nc2n(c(O)c1C(c1c(O)n3c(nc1=O)SCC3)c1cccc3ccccc13)CCS2,CID3709850,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)c1nccn1C,CID2999741,0.0,,,,0.0,,,0.0,,,,,0.0,,,0.0,
CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(C)c1=O,CID2999740,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
CC(c1ccco1)N(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,CID2999743,0.0,,,,,,,,0.0,,,0.0,,,,,
COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,CID2999742,,0.0,0.0,,0.0,0.0,,,,,,,,,,,
COc1cc2nc(NCCN3CCOCC3)n3nc(-c4ccccc4)nc3c2cc1OC,CID3240484,,,,0.0,,,0.0,,,0.0,,,,,,,0.0
O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,CID3263719,,,,,,,,,,,,,,,0.0,,
CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,CID3237367,,,,,,,0.0,,0.0,0.0,0.0,,,,0.0,0.0,
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccs3)n2)cc1OC,CID2238708,,,,,,0.0,,,,,,,,,,,
c1ccc(Oc2cccc(OCCCn3cncn3)c2)cc1,CID2199929,0.0,,,0.0,,,0.0,,,,,,,,,,
COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O,CID625611,,,,,,0.0,,,,,,,,,,,
NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2,CID2439735,,,,,0.0,,,0.0,,,0.0,,0.0,0.0,,,
CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)CC1,CID3239274,0.0,0.0,,,,,,,,,,,,,,,
CCOc1ccc(-c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1,CID2556334,,,,,,,,,,,,,,0.0,0.0,,
O=C1c2ccccc2C(=O)c2c1ccc(C(=O)N1CCCCC1)c2NCCO,CID3740013,,,,,,,,,,,0.0,,,,,,
CN1C(SCC(=O)N2CCN(c3ccccc3)CC2)=NN/C1=C1\C=Nc2ccccc21,CID5310041,,,,,,,,,,0.0,,,,,0.0,,
O=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCCc2ccccc21,CID651249,0.0,0.0,,,0.0,,,,,0.0,,,0.0,0.0,,,
O=C(N/N=C/c1ccco1)c1cc(-c2cccc3ccccc23)n[nH]1,CID761190,,,,,,,,,,,0.0,,,,,,
CCOC(=O)C1CCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)CC1,CID593654,,,,,,,,,,,,,,,,,0.0
COc1ccc(NC(=O)CC(c2ccccc2)c2ccco2)cc1,CID2965325,,,,,,,,,,,,,,0.0,,,
CC1CCc2c(sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)C1,CID2937751,,,,,,,,,,,,,,,0.0,,
CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O,CID2563667,,,,,,,,,,,,,,,0.0,,
NC(=O)C1(S(=O)(=O)c2ccccc2)CCCCC1,CID764996,,,0.0,0.0,0.0,0.0,,0.0,,,,,0.0,,,,
COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,CID646020,,,,,0.0,,,,0.0,,,,,0.0,,,
O=S(c1ccsc1)c1ccsc1,CID659474,,,,,0.0,,,,0.0,,,,,,,,
Cc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2ncnc2n1,CID646022,,,,,0.0,,,,,,,,0.0,,0.0,0.0,
O=C(COc1ncnc2ccccc12)NCCC1=CCCCC1,CID2383483,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,
COc1ccc(OC)c(Nc2cc(-c3ccccc3)nc(N)n2)c1,CID650118,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,0.0,,
CCN1CCCC1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,CID3237917,,0.0,,,,,,,,,,,0.0,,,0.0,0.0
Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1,CID1181201,,,,,,,,,,,,,,,0.0,,
c1ccc(C(Cc2nc(-c3cccnc3)no2)c2ccccc2)cc1,CID887455,,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,,
OCC1(c2cc(C(F)(F)F)n[nH]2)CCCCC1,CID612449,,,,,,,,,0.0,,,,,,,,0.0
O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1,CID1224602,,,,,,,,,,,,0.0,,0.0,0.0,,
Cc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1,CID2530829,0.0,,,0.0,0.0,,,,,,0.0,,,,,,
O=C(O)C1CCCCC1C(=O)OCCCCOC(=O)C1CCCCC1C(=O)O,CID2894368,,,,,,,,,,,,,0.0,,,,
CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1,CID2373294,,,,,,,,,,,,,,0.0,,,
O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1,CID2999460,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,,0.0,
O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1,CID1311354,,0.0,0.0,,0.0,0.0,,,,,,,0.0,,0.0,,
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc2c(c1)OCO2,CID5739958,,,,,,,,0.0,,,,,,,,,
c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1,CID2372872,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,,,0.0,,,
CC(C)(C)c1cc(NC(=O)c2ccc(OC3CCCC3)cc2)no1,CID841874,,,,,,,,,,,,,,0.0,,,
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,CID1911927,,,,,,,,,,,,0.0,,,,,
Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1,CID2353710,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)nc(SCC(=O)Nc2ccnc3ccccc23)[nH]1,CID970968,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,CID2999103,,,,0.0,,0.0,,,,,,,,,,,0.0
COc1c(Cl)ccc(Cl)c1C(=O)NC(=O)N1CCOCC1,CID970960,0.0,,,0.0,,,0.0,,,,,,,,,0.0,
CC1(C)Cc2cccc(Oc3ccc(S(=O)(=O)N4CCCC4)cn3)c2O1,CID2441114,,,,,,,,,,,,,,0.0,,,
Cc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O,CID877434,,,,,0.0,,,0.0,0.0,,,0.0,,0.0,0.0,0.0,
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2)c(C)o1,CID5307119,,,,,,,,,,,,,0.0,,0.0,0.0,
COc1ccccc1S(=O)Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)o1,CID5309907,,0.0,0.0,,,,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,CID5309906,,,0.0,,,,,,,,,,,,,,
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1,CID5309901,,,,,,0.0,,,,,,,,,,,
COc1ccc(OC)c(NC2=N/C(=C3\C=CC=CC3=O)Nc3ccccc32)c1,CID5735409,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1nc(=O)c2ccccc2s1,CID646071,,,,0.0,0.0,,,0.0,,,0.0,,,0.0,,,
CCCCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(C(=O)OC)ccc2c1=O,CID2571531,,,,,0.0,,,,,,,,,,,0.0,0.0
O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Br)cc2)cc1,CID997438,,,,,,,,,,,,,,,0.0,,
COc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,CID2998188,,,,,,,,,0.0,,,,0.0,,,,
CCNS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,CID847847,,,,,,,,,,,,,,0.0,,,
O=C1NC(=O)c2ccc3c4c(ccc1c24)CC3,CID877446,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccccc1)c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCOCC2)c1,CID1293658,,,,,0.0,,,,0.0,,,,,,,,0.0
O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2ccccc2c1,CID2355381,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(Nc2n[nH]c(Cc3ccccc3)n2)n1,CID944114,,,,0.0,,,,,,,,,,,,,
CCn1nnnc1SCC(=O)Nc1nc2ccc(OC)cc2s1,CID1452234,,,,,,,,,,0.0,,,,,,,
N#Cc1c(SCC(=O)Nc2nccs2)nc2c(c1-c1ccco1)CCCC2,CID659860,0.0,,0.0,,,,,,,0.0,0.0,,,,,,0.0
CN1C(=O)CC(N2CCN(c3ncccn3)CC2)C1=O,CID2840576,,0.0,,0.0,,,,0.0,,,,,,,0.0,,
COc1cc(C(=O)Nc2ccccc2C2COC(=O)C2=N)cc(OC)c1OC,CID11840881,,,,,,,,,,,,,,,0.0,,
O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1,CID650929,,0.0,,,,0.0,,,,,0.0,,,,,,
O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2196063,,,,,,,,,0.0,,0.0,,,,,,
CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCN(C(=O)c3ccco3)CC2)cc1,CID3245632,0.0,,,,,,,,,,,,,,,,
Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1,CID3245634,,,,,0.0,,,,,,,,,,,,
COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21,CID3245636,,,,,,,,,,0.0,,,,0.0,,,
CCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1,CID3245637,,,,0.0,,0.0,,,,,,,,,,,
O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1C1CC1,CID3245638,0.0,,,,,,,,,,,,0.0,,,0.0,
O=S(=O)(NC1c2cccc3cccc(c23)C1Sc1ncccn1)c1ccccc1,CID2913231,,,,,,,,,,,,,,,0.0,,
Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2c(=O)n(C)c3ccccc3c21,CID5309970,,,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1,CID3650920,,,,,,,,,,,,,,,0.0,,
O=S(=O)(NCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID645033,,,,,0.0,0.0,,,,0.0,,,0.0,0.0,,0.0,0.0
O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1271328,,,0.0,0.0,,,0.0,,0.0,0.0,,,0.0,,,,
COc1ccc(-c2ccc(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1OC,CID1004317,,,,,,,,,,0.0,,,,,,,
O=C(CCn1cccc1)NCc1ccc2c(c1)OCO2,CID3238528,,,,,,,,0.0,,0.0,,,,,,,
CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,CID1338530,,,,,,,,,,,,,,0.0,,,
COc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1,CID2399616,,,,,,,,,,,,,,,0.0,,
O=C(c1ccccn1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,CID986167,,,,,,,,,,,,,,0.0,,,
NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccco1,CID725158,,,0.0,,0.0,,,,,,,,,,,,0.0
COc1ccc(CCN(Cc2cc3ccc(C)cc3n3nnnc23)C(C)=O)cc1OC,CID1459538,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3244182,,,,,0.0,,,,,,,,,,,,0.0
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)OCCO2,CID3244185,,0.0,,,0.0,,,,,,,,,,,,0.0
O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)O)c1ccccc1,CID2914763,,,,,,,0.0,,0.0,,,,,,,,
CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1,CID652364,,,0.0,0.0,,,,,,,0.0,0.0,,,,,0.0
N#CN/C(=N/c1cccc(F)c1)SCc1ccccc1F,CID1947246,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nn(CC(=O)NCc3ccccn3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,CID1272678,,,,,,,,,,,,,,,0.0,,
Brc1ccc(Sc2cnc3ccccc3n2)cc1,CID3749824,,,,,,,,,,,0.0,,,,,,
Cc1cnc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)s1,CID5388987,,,0.0,0.0,,,,,,,,,0.0,,,,
O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F,CID16191437,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nc(=S)c3c(n2CC2CCCO2)CC(C)(C)OC3)cc1,CID2960298,,,,,,,,,,,,,,0.0,,,
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)s1,CID5507445,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)no1,CID973273,,0.0,,,0.0,,,,,,,,,,,0.0,
O=C(CSc1ncccn1)N1CCC(Cc2ccccc2)CC1,CID2363979,,,,,,,,,,,,,,0.0,,,
Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccs3)nc21,CID1966581,,,,,,,,,,,,,,0.0,,,
CC(C)OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O,CID1444517,,,,,,,,,,,0.0,0.0,,,,,
O=C(COC(=O)c1ccccn1)NCc1ccccc1Cl,CID2429771,,,,,,,,,,,,,,0.0,,,
CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O,CID838942,,,,0.0,,,,0.0,,0.0,,,,,,,
O=c1cc(CO)oc(CN2CCC(Cc3ccccc3)CC2)c1O,CID1279742,0.0,,,,0.0,0.0,,,,,,,,,,,
Cc1cccn2cc(CNC(=O)CC3CCCC3)nc12,CID3240750,,0.0,,,,,,0.0,,,,0.0,,,,,
CC(=O)C1C(c2ccc3ncccc3c2)NC(=O)NC1(O)C(F)(F)F,CID3240753,,,,,,,0.0,,0.0,,,,,,,,
COc1cccc(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1,CID2832645,,,,,,,,,,,,,,0.0,,,
O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1,CID2580007,,,,,,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,
COc1ccc(CN2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,CID3235866,,,0.0,,,,,,,,,,0.0,,,0.0,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)o1,CID3235867,0.0,,0.0,0.0,0.0,,,,,,,0.0,,,,,
Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,CID3235862,0.0,,,,,,,,0.0,,,,,,,,
Cc1cc(C(=O)Nn2cnnc2)cs1,CID1244080,,,,,,,,,,,,0.0,,,,,
CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc12,CID2119840,,,,,,,,0.0,,0.0,,,,,,0.0,
CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O,CID2081648,,,,,,,,,,,0.0,,,0.0,,,
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2,CID3246754,,,0.0,,1.0,,,,,,,,,,,,
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1,CID2093033,,,0.0,,,,0.0,,,0.0,,,,,,,0.0
c1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21,CID914846,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2,CID2380105,0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,0.0,
Cc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1,CID2126247,0.0,,0.0,0.0,,,,0.0,,,,0.0,0.0,,0.0,,
COc1ccc2c(C)cc(SCC(=O)Nc3cccnc3Cl)nc2c1,CID2126242,,,,,,,,,,,,,,,0.0,,
C=CCNc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1,CID2173759,,0.0,0.0,0.0,,,,,,,,,,,,,
CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1,CID1362940,,,,,,0.0,,,,,,,,,,,
O=C(NCC1CCCO1)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,CID2947747,,,,0.0,,,0.0,0.0,,,,,,,,,0.0
CCc1ccc(OCC(=O)Nc2ccc3ccccc3c2)cc1,CID875922,,,,,,0.0,,,,,,,,,,,
c1ccc(-n2ncc3c2ncn2c(CSc4nc5ccccc5s4)nnc32)cc1,CID660630,,0.0,,0.0,,,,,,,,,,,,0.0,
COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1,CID1823114,,,,,,0.0,,,,,,0.0,,,,,
O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1,CID2901712,,,,,,,,,,,,0.0,,,,,
Cn1c(CSc2ccccc2)c(C#N)c2ccccc21,CID661541,,,0.0,,,,,,,,,,0.0,,,,
Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCCC2,CID661542,,0.0,0.0,,0.0,,,,,,,,,,0.0,,0.0
COc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1,CID1184250,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID3191824,,,,,,,,,,0.0,0.0,,,,,,
O=c1nc(SCc2n[nH]c(=S)n2-c2ccccc2)[nH]c2ccccc12,CID1256582,,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,,0.0,
CCN1CCc2nc(N)sc2C1,CID2084043,,,,,,,,,,,,,,,0.0,,
O=C(CSc1cccc2cccc(Cl)c12)NC1=NCCS1,CID2114665,,,,,,,,,,,,,,0.0,0.0,,
CCC1CCCCN1C(=O)CSc1nc(=O)c(NC(=O)c2ccco2)c(N)[nH]1,CID4118843,,,,,0.0,,,,,,,,,,,0.0,
N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2,CID2876405,,0.0,,,,,,,,,,,,,,,
Cc1ccc(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCC3)CCCCC2)cc1,CID3659919,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccco1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1,CID1164668,0.0,,,,,0.0,,,0.0,,,,0.0,,,,
O=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O,CID2766024,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21,CID3242641,,,,,,,,,,,0.0,,,,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1,CID2944871,,,,,,,,,,0.0,,,,,,0.0,
O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1,CID2969873,,,,0.0,,,,0.0,0.0,,,,,,,,
O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1cccc2c1CCCC2,CID3236372,,0.0,,,,,,0.0,0.0,,0.0,,0.0,,,0.0,
O=C1Nc2ccc(S(=O)(=O)NCCC3=CCCCC3)c3cccc1c23,CID1242012,0.0,,,0.0,0.0,,0.0,,,,,,,,,0.0,0.0
O=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCCC1,CID655995,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,,,
O=S1(=O)CCN2C(=N1)SC1=C2CCN(Cc2ccccc2)C1,CID2388866,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,,
Cc1ccc(S(=O)(=O)Cn2cnnn2)cc1,CID649853,,0.0,,,,,,,,0.0,,,,,,,
O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl,CID649857,0.0,,,,,,,,,,,,0.0,,,,
COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O,CID1243134,,,,,,,,0.0,,,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1,CID1397279,0.0,,,,,0.0,,,,,0.0,,0.0,,0.0,,
O=C(CSc1nnc2n1CCCN2C(=S)Nc1ccc(Cl)cc1)c1ccccc1,CID990329,,,,,,,,,0.0,,0.0,,,,0.0,,
COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1,CID2766439,,,,,,,,,,,,,,0.0,,,
C=CCn1sc(N)c(C(=O)OCC)c1=S,CID2346927,,,,,,0.0,0.0,,,,,,,,,,
COc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1,CID2206614,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCC2,CID2521230,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1NC(=O)CSCCN1C(=O)c2ccccc2C1=O,CID2079334,,,,,,,,,,,,,,0.0,,,
NC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC2,CID2115372,,,0.0,,0.0,,,,,0.0,,,,,,,
OC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21,CID2897268,,0.0,,,,,0.0,0.0,,,0.0,,0.0,,,0.0,
CN1C(=O)C(O)(c2sc(N)nc2-c2ccccc2)c2ccccc21,CID2997568,,,,0.0,0.0,,,0.0,,,,,,,,,
O=C(NN1CCOCC1)c1ccc(Br)s1,CID1246814,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1,CID1246813,0.0,,,,0.0,,0.0,,,,,,,,,0.0,
CC1Cn2c(nnc2C23CC4CC(CC(C4)C2)C3)S1,CID2974073,,,,,,,0.0,,,,,,0.0,,,0.0,
CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C,CID1246818,,,,,0.0,,,,0.0,,,,0.0,,,,
CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc2c1CCC2,CID2998331,,,0.0,,,,,,,0.0,,,0.0,,,,
CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1,CID2998339,,,0.0,,0.0,,,,,,0.0,,,,,,
CC1CCCC(C)N1C(=O)COC(=O)c1ccc2c(c1)OCO2,CID2999062,,,,,,,,0.0,,,,0.0,,,,,
O=C(COc1ccc(F)cc1)N(CC1=CCS(=O)(=O)C1)c1ccccc1,CID2160979,,0.0,,,,,,0.0,,0.0,,0.0,,,,,
O=C(OCc1cccs1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,CID2999064,,,0.0,,0.0,,,,,,,,0.0,,,,
CC12CCC(c3c(C(=O)Nc4nccs4)nn(-c4ccccc4)c31)C2(C)C,CID2999066,0.0,,,0.0,0.0,0.0,,0.0,0.0,,0.0,,,,,0.0,
O=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1,CID2999067,,,,,,,,,,,,,0.0,,,0.0,
O=C1NC(=O)C(C/C=C/c2ccccc2)C(=O)N1,CID909840,,0.0,0.0,,,,,0.0,,,,,,,,,
O=C(c1ccc2nccnc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID644909,0.0,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,
COc1ccccc1S(=O)(=O)n1cc(Cc2ccccc2)c(N)n1,CID972857,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,
C=C(C)c1cccc(C(C)(C)NC(=O)NCCCN2CCCC2=O)c1,CID2326268,,,,,,0.0,,0.0,,0.0,,0.0,,,,,
COc1cccc(N2C(=O)c3ccccc3N/C2=C\C=C2\C=CC(=O)C(O)=C2)c1,CID5763876,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C(NC(=O)Nc1ncccn1)(Oc1ccccc1)C(F)(F)F,CID657914,0.0,,,,0.0,,,,0.0,,,,,,,,0.0
CC12CCCCC1(O)[N+](=O)C1=C(CCCC1)N2[O-],CID657918,,,,,,,0.0,,,1.0,,,,,,0.0,0.0
Cc1c(C(=O)O)c(=S)sn1CCOc1ccccc1,CID657919,,,0.0,,,,0.0,,,,,,,0.0,,,
CN(C)c1nc(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1,CID2766677,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)c2ccccc12,CID1290165,,,,,,0.0,,,,0.0,,,,0.0,0.0,,
Fc1ccc(C2=CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,CID3213460,,,,,,,,,0.0,,,,,,,,
N#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O,CID686004,,,,,,,,,,0.0,,0.0,,,,,
COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccccc3)cc2c1,CID1141607,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)c2c(CO)c(-c3ccccc3)nn2C)cc1,CID1474368,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=O)NC1CCCCC1,CID3906998,,,,,,,,,,,,,,,0.0,,
CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21,CID2106450,,,,,,,,,,,,,0.0,,,,
COC(=O)c1cc(CSc2nnc(NC3CCCCC3)s2)oc1C,CID2100041,,,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,
O=C(Nc1nc2ccccc2n1CCN1CCCCC1)C1CCCCC1,CID1152781,,,,,,,,,,,,0.0,,,,,
COc1cccc(CN2CCN(c3ccc(F)cc3)C2=O)c1,CID3717916,,,,,,,,,,,,,,0.0,,,
c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,CID2992785,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C(=O)c2cccc(C(=O)c3ccc(C)cc3)c2)cc1,CID1247781,,,,,,0.0,,,,,,,,,,,
COc1ccc(CC/N=C2\SCC(=O)N2C)cc1OC,CID1356516,,,,0.0,0.0,0.0,,,,,,,0.0,,,,
C/C(=N\NC(=O)c1ccc(=O)[nH]n1)c1cccnc1,CID829074,,,,,,,,,,,,,,0.0,,,
CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1,CID2542787,,,0.0,0.0,0.0,,,,,,0.0,,,,,,
Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccco2)c1C#N,CID829078,,,,,,,,,,,0.0,,,,,,
c1coc(CNc2nc(-c3cccs3)cs2)c1,CID746641,,,,,,,,,,,,,,0.0,,,
O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCCCC2)C1,CID3244139,,,,,,0.0,,,,,,,,,,,
Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CO2,CID653942,,,,,,,0.0,,,,,,0.0,0.0,,,
CC(CCc1ccccc1)NCc1ccncc1,CID2846250,0.0,,,0.0,,,0.0,0.0,,0.0,,,,,,0.0,
COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1,CID2937099,,0.0,,,,,,,,,,,,,,,0.0
CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)C12,CID2937096,,,,,,,,,,,,,,0.0,0.0,,
O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1,CID2497380,,,,,,,,,,,,,,,0.0,,
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1OC,CID3196617,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2,CID3196614,,,,,,,,,0.0,0.0,,,,,,,
Oc1c(CN2CCOCC2)cc(-c2ccccc2)cc1CN1CCOCC1,CID1098144,0.0,,,0.0,,0.0,,,,,,,,,0.0,0.0,
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1,CID879392,,0.0,,0.0,,,,,,0.0,0.0,0.0,,,,0.0,
O=C(NC1=NCCS1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,CID2112013,,,,,,,0.0,0.0,,,,,,,,,
Cc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1,CID1223459,0.0,,,,,,,,,,0.0,,,,,0.0,0.0
O=C(NCC(=O)N(c1cnc2ccccc2c1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,CID648592,,0.0,,,,,0.0,,,0.0,,0.0,,,,,
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,CID648591,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
CCN(CCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(C)C2=O,CID648595,,,,,,,,,,,,,,,,0.0,
CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID648599,,,,0.0,0.0,,,,,,,0.0,,,,0.0,0.0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)n1,CID1028514,,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,0.0,
Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1,CID5307437,,,,,,,,,,,0.0,,,,,,
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccccc1,CID1211216,,,,,,,,,,,0.0,0.0,,,,,
O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1,CID3238488,,,,0.0,,0.0,,,,0.0,,,0.0,,,,
CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,CID3238485,,,0.0,,,,,,,0.0,,0.0,,,,0.0,
COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1,CID3238482,,0.0,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0
O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1cccnc1,CID654670,0.0,,,,,0.0,0.0,,,,,,,,,,0.0
O=C(NCCc1ccccc1)C1CCCN1C(=O)NCc1ccccc1,CID654676,0.0,0.0,,,,,,0.0,,,,0.0,,,,,0.0
O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1,CID2855584,,,,,,0.0,,,,,,,,,,,
O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCCC2,CID2952262,,,,,,,,,0.0,,0.0,,,,,,
O=C1CCC(=O)N1CNc1ccc(Oc2ccccc2)cc1,CID773263,0.0,,0.0,,,,,0.0,0.0,,,0.0,0.0,0.0,,,
CCOc1ccccc1NC(=O)CN(c1nccs1)S(=O)(=O)c1ccc(N)cc1,CID2437223,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,,
CCCN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,CID5309006,,,,,,,,,0.0,,,,0.0,,,,
O=C(CC1Oc2ccccc2NC1=O)NC1CCCC1,CID5309007,0.0,,,,,,,,,,,,,,,,
Cn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1,CID5309000,0.0,,0.0,,,,,,,,,,,,,,
Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1,CID1085969,0.0,,0.0,,0.0,,0.0,,,,,,0.0,,,0.0,
O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1,CID647373,0.0,,,,,,,,,,,,,,,,
O=C(CSc1ncn[nH]1)NCCCc1ccccc1,CID2392214,,0.0,,0.0,,,,0.0,,0.0,0.0,0.0,,,,,
Cn1nnnc1SCc1nc2ccccc2[nH]1,CID2265207,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
CC(NCC(O)COCc1cccs1)C1CC2CCC1C2,CID4160072,,,,,,,,,0.0,,,,,0.0,,,
O=C(COC(=O)c1ccco1)c1ccc2ccccc2c1,CID902781,,,,,,,,,0.0,,,,,0.0,0.0,,
O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2ccccc2)CC1,CID4083008,,,,,,,,,,,,,,,0.0,,
N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccccc2)n1,CID2473255,,,,,,,,,,,,,,,0.0,,
COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,CID2212741,,,,,,,,,,,,,,0.0,,,
CC1=CC(=O)/C(=C/NOCc2ccc(C)cc2)C(=O)O1,CID5905031,,,,,,,,,,,,,,,0.0,,
N#CC1=C(N)SC(N)=C(C#N)C1CCC1CCCCC1,CID651958,,,,,,,0.0,,,0.0,,,,,,0.0,
Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1,CID651959,,,,,,,0.0,,,,,,,,,,
Nc1nc(NCc2cccs2)nn1-c1ccccc1,CID651954,,0.0,,0.0,,,,0.0,,0.0,0.0,,,,,,
O=C(NCC1CCCO1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID651955,,,,,,,,,,,0.0,,0.0,,,0.0,
O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23,CID776372,,,,,,,,,,,0.0,,,0.0,,,
Cc1cc(N2CCC(C(=O)NC3CC3)CC2)nc(-c2ccccc2)n1,CID651950,0.0,0.0,0.0,,,0.0,,0.0,,,,,,,,,0.0
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21,CID2956238,,,0.0,0.0,,,,,,0.0,,0.0,,,,,
N=c1c2c3c(sc2ncn1CCCN1CCOCC1)CCCCC3,CID667062,,,0.0,,,,,,0.0,0.0,,,,,,,
O=S(=O)(N1CCCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1,CID1257748,,,,,0.0,,,,,,,,,,,,0.0
O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12,CID867445,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,CID3243702,,,,,,,0.0,0.0,,,,,,,,,
O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,CID4832935,,,,,,,,,,,,,,0.0,,,
c1ccc(N/N=C(/Cc2ncc[nH]2)c2ccccc2)cc1,CID4835628,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccc(Br)cc1)OCC(=O)N1CCc2ccccc2C1,CID4135999,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1,CID2220908,0.0,,,,,,,,,,,0.0,,,,,0.0
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1,CID1364036,,,,,,0.0,,,,,,,,,,,
CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2ccccc2Cl)C1,CID2137892,,,,,,,,,,,,,,0.0,,,
O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3,CID755947,,,,0.0,,,0.0,,,,0.0,,,,,,
CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1coc2ccccc2c1=O,CID2839049,0.0,,,,0.0,,,0.0,,,,,0.0,,,,0.0
Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccccc2)cc1,CID2446169,,,,,,,,,,,,,,0.0,0.0,,
N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2,CID1933169,,,,,,,,,,,,,,0.0,,,
O=C(NCC1CCCO1)c1cccnc1Nc1ccccc1F,CID651193,,,,,,,,0.0,,,,,,,,,
CCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,CID4088102,,,,,,,,,0.0,,,,,,,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1,CID3241705,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
O=S(=O)(NC1CCCc2ccccc21)c1cnc[nH]1,CID3241700,,,,0.0,,,,0.0,,,,,,,,0.0,
O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)C2CCCO2)cc1,CID3241701,,,0.0,,,,,,,,,,,,,,0.0
CN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1,CID3241702,,,,,0.0,0.0,,,,,0.0,,0.0,,,,
COC1=C/C(=C\Nc2sc(C)c(C)c2C#N)C(=O)C=C1,CID5332137,,,,,,,,,,0.0,,,,,,,
Cc1noc(C)c1CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,CID2390473,,,,,,,0.0,,,,,,,,,,0.0
CCOC(=O)c1c(NC(=O)COc2ncnc3sccc23)sc2c1CCC2,CID2108861,0.0,,,,0.0,,0.0,,,,,,0.0,0.0,,,
c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1,CID705298,,,,,,,,,,,0.0,,,,0.0,,
[O-][N+]1=C2CCc3nonc3C2(O)C2CCCCC21N1CCOCC1,CID3099462,,,,,,,,,,,,,,,0.0,,
COc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1,CID1258426,,0.0,,0.0,,,,0.0,,,,0.0,,,,,0.0
O=C(/C=C\c1ccccc1)Nc1ccc2c3c(cccc13)CC2,CID2298674,,,,,,0.0,,,,,,,,,,,
Cc1ccc2c(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)coc2c1,CID2534967,0.0,0.0,,,,,,,0.0,,,,,,,,
CCC1(CC)Cc2ccccc2-c2[nH]c(NCCO)nc(=O)c21,CID1917784,,,,,,,,,0.0,0.0,,,,,,,
S=c1[nH]nc(COc2ccc3c(c2)OCO3)n1-c1ccccc1,CID969629,0.0,,,,0.0,,0.0,0.0,,,0.0,,0.0,,,,
Cn1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21,CID1366061,0.0,,,0.0,,0.0,,,,,,0.0,,,,,
CCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1,CID2952944,,0.0,0.0,,,,,,0.0,,,0.0,0.0,,,0.0,
COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1,CID6518655,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1,CID1259370,,,,,0.0,,,,,,,,,,,,0.0
N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1,CID1105521,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1,CID2172321,,,,,0.0,,,,0.0,,0.0,,,0.0,0.0,,
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2,CID1285031,,,,,,,,,,,,,,,0.0,,
CN1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1,CID16191194,,,,,,,,,,,,,,0.0,,,
O=C(OCCN1CCCCC1)c1ccc(O)cc1,CID755190,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,0.0,,
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,CID5073,,,,,,,,0.0,,,,,,,,,
O=C(N1CCOCC1)N1c2ccccc2CC(N2CCOCC2)c2ccccc21,CID2946312,,,,,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0
Cn1c(-c2ccccc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2,CID1096460,,,,,,,,,,,,,,0.0,0.0,,
COc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,CID2118853,,,,,,,,,,,0.0,,,,,,
COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1,CID1915163,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,CID16034220,,,,,,,,,,,,,,,0.0,,
CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)NCC1CCCO1,CID3244286,,0.0,0.0,,,,,,,,0.0,,,,,0.0,
CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O,CID3244285,,,,,,0.0,,0.0,,,,,,,,,
O=C(NCCCN1CCOCC1)c1cc2ccccc2o1,CID2311447,,,,,,,,,,,,0.0,,,,,
COc1cc2c(cc1OC)C1Cc3[nH]ncc3C(=O)N1CC2,CID5102086,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1,CID712788,,,,,0.0,,,,,0.0,,,,,,,
N#Cc1c(N)sc2c1CCN(CCc1ccccc1)C2,CID773666,,,,,,,,,0.0,,,,,,,,
N#CC1=C(N)Oc2cc(O)ccc2C1c1ccncc1,CID604350,,,,,,,,0.0,,,,0.0,,,,,
O=C(NNC(=O)C1CCCO1)c1ccccc1Cl,CID2869337,,,,,,,,,,,,,,,0.0,,
C=C(C)C1CCC(C)=C1COC(=O)Nc1ccccc1,CID3125194,,,,,,0.0,,0.0,,,,,0.0,,,0.0,0.0
Cc1cc(C)c2c(n1)nn1c(N3CCOCC3)cc(C)nc21,CID666500,,0.0,,,,,,0.0,,,,,,,,,
Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n1,CID666505,,0.0,,0.0,,,,0.0,,,0.0,,0.0,,,,
CCCc1cc(=O)n2[nH]c(CCc3ccccc3)nc2n1,CID666509,,0.0,0.0,0.0,,0.0,,,,,0.0,0.0,,0.0,,,
CC12CN3CC(C)(CN(C1)C3c1ccncc1)C2=O,CID3241395,0.0,,,,,,,0.0,,,,,,,,,0.0
Cc1cccc(NC(=S)N/N=C2\CCCCc3ccccc32)c1,CID4015673,,,,,,,,,,,,,,,0.0,,
CN1CCN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)CC1,CID1223126,0.0,,,,,,,,,,,,,,,,
O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1,CID2554530,,,,,,,,,,,,,,0.0,,,
O=C(c1cccc(F)c1)N1CCN(Cc2ccco2)CC1,CID1112875,,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12,CID3111651,,,,,,0.0,,,,,,0.0,,,,,
CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1,CID1998253,,,,,,,,,,,,,,0.0,,,
FC(F)(F)c1cc(-c2cccs2)nc(N2CCOCC2)n1,CID756560,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,0.0,0.0
CC(=O)NC(C)(C)C1CC=C(C)/C(=N/O)C1,CID376002,,,,,,,,0.0,,,,0.0,0.0,,,,
CC1=CCC(C(C)(C)NC(=O)c2ccccc2)C/C1=N\O,CID376003,,,,0.0,0.0,,,0.0,,,0.0,,,,,,
O=C(CSc1nnc(CSc2nc3ccccc3s2)o1)NC1CCCCC1,CID1602637,,0.0,,,0.0,,,,0.0,,0.0,,,,,,
O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cccnc1,CID321719,0.0,,,,,,,,,,,,,,,,
CC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1,CID652942,,0.0,,,0.0,,,,,,0.0,,0.0,,,,
Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1,CID652946,0.0,,,,,,,,,,0.0,,,,,0.0,
CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)C(CC)C(=O)NC1CCCC1,CID652945,,,,,,,,,,0.0,,0.0,,,,,
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2,CID663287,,,,,,0.0,,,,,0.0,0.0,,,,,
c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1,CID663286,,0.0,,,0.0,,,,,,,,0.0,,,0.0,
COc1cc(CN(CCc2c(C)[nH]c3ccc(C)cc23)C(=S)NC(C)(C)C)cc(OC)c1OC,CID2157839,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccco3)c3nc4ccccc4nc23)cc1,CID663288,,,0.0,,0.0,,,,,,,,,,,,
CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(C)nn2C,CID2102160,0.0,0.0,0.0,,0.0,,,,,0.0,0.0,,0.0,,,,
Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C,CID2553624,,,,,,,,0.0,,,,,,,,,
Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)ccc1F,CID4156932,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)o1,CID2378948,,,,,,,,,,,,,,,0.0,,
c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1,CID727593,,0.0,,0.0,0.0,,,,,,,,,,,,
CC1(C)CC(=O)c2cnc(N3CCc4ccccc4C3)nc2C1,CID663860,,0.0,0.0,,,,,,,,,,,,,,
Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,CID671632,,,,,,,,,,,,,,,0.0,,
COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccs1,CID647566,,,,0.0,,,,,0.0,,,,,,,0.0,
O=C(CSc1ncnc2c1oc1ccccc12)N1CCc2ccccc2C1,CID663867,0.0,,,,,,0.0,0.0,,,,,0.0,,,0.0,
C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(C)cc2)C1,CID5033755,,,,,,,,,,,,,,0.0,,,
CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)C1,CID3237116,0.0,,,,0.0,,,,,,0.0,,,,,,
O=C(CCSCc1ccc(Cl)cc1)NCc1cccs1,CID5179108,,,,,,,,,,,,,,,0.0,,
C=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O,CID2179826,,,,,,,,,,,,0.0,,,,,
O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12,CID2309247,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,
O=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1,CID882953,,,0.0,,,,,,,,,0.0,,,,,0.0
Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccco1,CID2999737,,,0.0,,,,0.0,,,0.0,,,,,,,0.0
COc1ccc(C(=O)N/N=C/C(C)c2ccccc2)cc1OC,CID3109035,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1c[nH]c2ccccc12)c1cnc2n(c1=O)CCS2,CID3653627,,,,,,,0.0,,,,,,,,,0.0,
Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N,CID1246991,0.0,,,,0.0,,,,,,,0.0,0.0,0.0,,0.0,0.0
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)no1,CID1246995,,,,,0.0,,,,0.0,,0.0,,,,,,
COc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,CID5832549,,,,,,0.0,,,,,,,,,,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3csc4ccccc34)cc2)CC1,CID1246999,,,,,0.0,,,,,0.0,0.0,,0.0,,,,
CCOC(=O)c1cc2cc3ccccc3cc2[nH]1,CID848533,,,,,,,,,,,0.0,,,,,,
CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1,CID3654944,0.0,0.0,,,,0.0,,,,,0.0,,,,,0.0,
CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S,CID665716,,,,,,,,,,0.0,,,,,,,
Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,CID7211972,,,,,,,,,,,,,,,0.0,,
CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)CC1,CID4549060,,,,,,0.0,,,,,,,,,,,
c1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1,CID665426,0.0,,,,0.0,,,,,,,,,,,0.0,
Cc1cccc(OCC(O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1,CID665420,,0.0,0.0,,,,,,,,,,,,,,
CN1C(=O)c2ccccc2C(C(=O)NCC2CCCO2)C1c1c[nH]c2ccccc12,CID3238965,,,0.0,,,,,,,,,,,,,,0.0
c1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1,CID1473663,,,,,,,,,,,,,,,0.0,,
Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)Cc1ccccc1,CID3238967,,,,,0.0,,,,0.0,,,,,,,,
O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1,CID3238960,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cc1ccccc1,CID2334577,,,,,,,,,0.0,,,,0.0,,0.0,,
O=S(=O)(c1ccc(Sc2nnc3ccccn23)nc1)N1CCOCC1,CID2997509,,,,,0.0,,0.0,,,,,,,,,,
Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,CID648665,,0.0,0.0,,0.0,,,,,,,,,,0.0,,
CN(C)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1,CID1355548,,,,,,,,,,,,0.0,,,0.0,,
COc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S,CID1046265,,,,,,,,,,,,,,,0.0,,
CCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1,CID2957073,,,,,,,,,,,,,,,0.0,,
Clc1nc2sccn2c1/C=N/n1cnc2ccccc21,CID2999877,,0.0,,,0.0,,0.0,,0.0,,0.0,,0.0,,,,0.0
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCCCn3ccnc3)C2=O)cc1OC,CID6238133,,,,,,,,,,,,0.0,,,,,
CC1CN(S(=O)(=O)Cc2ccccc2)CC(C)O1,CID2853675,,,,,,,,,0.0,,,,,,,,
N#CCCCCn1c(-c2cncs2)nc2ccccc21,CID652118,,,0.0,,,,0.0,,,0.0,0.0,,,,,,
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3CC3CCCO3)cc12,CID652115,,,,,,,0.0,,,0.0,,,,,,,
CC12CCCCC1=[N+]([O-])CN2O,CID652117,,,,,,,,,,,,,0.0,,,,
c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1,CID973021,,,,,,0.0,,,,,,,,,,,
CCC(=O)N1c2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2CC1C,CID3243834,,,,,,,,,,,,,0.0,,,,
N#CCc1nc(CSc2nc3ccccc3s2)cs1,CID2319946,,0.0,,,0.0,,,,0.0,,,,,0.0,,,
Cc1cnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,CID16195861,,,,,,,,,,,,,,,0.0,,
O=C(Cc1coc(-c2ccc(F)cc2)n1)Nc1ccccc1,CID3241099,,,,0.0,,,,,,,,,,,,,
Nc1cc(N)nc(SCCN2CCCCC2)n1,CID649133,,,,,,,,,,0.0,,,,,,,
Cc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)C(C(C)C)Oc3ccccc32)o1,CID649132,,,,,0.0,,,0.0,0.0,,,,0.0,,0.0,,
O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,CID2228298,0.0,,,,,,0.0,,,0.0,0.0,,,,0.0,,
CC(C(=O)NCC1CCCCC1)N1CCc2ccccc2C1,CID4884496,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1,CID645937,0.0,,0.0,0.0,,,,,,,0.0,,,,0.0,0.0,
CCC(C)(C)NC(=O)C(c1cccnc1)N(CCOC)C(=O)Cn1nnc2ccccc21,CID645936,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,CID645935,0.0,,,,,,0.0,,,,,,,,,,0.0
O=C(Nc1ccccc1)NC1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1,CID645934,,,,,,,,,0.0,,0.0,,,,,0.0,
COc1ccc(C(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC,CID645938,0.0,,,,,,0.0,,,,,,,,,,
Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1,CID2452631,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1,CID3237876,0.0,,0.0,,0.0,,0.0,,0.0,,0.0,,,,,0.0,
O=C(c1noc2c1CCCC2)N1CCCCC1,CID3237875,,,,0.0,,,0.0,,,,,,,,,0.0,
N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2,CID658189,,,,,,,,,,0.0,,0.0,,,,,
Cn1ccc(C(=O)N2CCCc3ccccc32)n1,CID903334,,,,,,,,,,,,,,,0.0,,
COc1cc2c(cc1OC)C1=CC(=O)C(=O)N1C(C)(C)C2,CID2227542,,,,,,0.0,,,,,,,,,,,
NC1=NONC1=C1N=c2ccccc2=N1,CID5345915,,,,,,,,,,,,,0.0,,,,
CC1CCC(NCc2ccco2)CC1,CID758102,,,,,,,,,,0.0,0.0,0.0,,,,,
Cc1nnc(Sc2c(N)n(C)c(=O)n(C)c2=O)s1,CID975688,,,,,,,,,,,0.0,,,,,,
COc1ccc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC,CID1034077,,,,,,,,,,,,0.0,,,,,
c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1,CID886264,,0.0,,,,,,,,,0.0,,0.0,,,,
CSc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,CID5950183,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)[nH]c(=O)c2c1C,CID2566737,,0.0,,,0.0,,,,0.0,0.0,,,,,,,0.0
CSc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)cn1,CID16189805,,,,,,,,,,,,,,,0.0,,
OC(CNCC1CCCO1)COc1ccc(OCC(O)CNCC2CCCO2)cc1,CID3131869,,,,,,,,,0.0,,,,,,,,
Cc1nc2ccc(Nc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc2s1,CID2087211,,0.0,,0.0,1.0,0.0,0.0,,0.0,,,,,,,0.0,0.0
CC(=O)NC1(NC(C)=O)CCN(C)C(c2ccccc2)C1C,CID604036,,,,,,,,,,,,,,,,0.0,
COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(CC4CCCO4)cnc32)c1,CID661754,0.0,0.0,,0.0,,0.0,,,,,,,0.0,,,,
Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1,CID661756,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,0.0,
Cc1ccc(-c2noc(CCC(=O)NC3CCCc4ccccc43)n2)cc1,CID3243008,0.0,0.0,0.0,,0.0,,,,0.0,,,,,0.0,,,
CSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1,CID1479815,,,,,,0.0,,,,,,,,,,,
COc1ccc(N(CN2C(=O)C3C4C=CC(C4)C3C2=O)C(=O)c2ccco2)cc1,CID661752,,,,,,,,,,,,,,0.0,,,
O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccn1,CID3243005,0.0,0.0,,,,,,,,,,,,,,,
O=C(COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1)N1CCCCC1,CID661759,0.0,,,,,,,,,,0.0,,,,0.0,,
Cc1cn2c(-c3cccnc3)nnc2s1,CID753611,,,0.0,,,,0.0,,,,,,0.0,,,,
Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1,CID16195038,,,,,,,,,,,,,,,0.0,,
O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,CID851335,,,,,,,,,,,,,,0.0,,,
c1ccc2c(c1)sc1nnnn12,CID346470,,,0.0,0.0,,,,,,,,,0.0,,,,
O=C(Nc1ncccn1)C1c2ccccc2Oc2ccccc21,CID709846,,,,,,,,,,,,,,,0.0,,
CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)C12,CID2938852,,,,,,,,,,,,,,,0.0,,
CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1,CID2121177,,0.0,0.0,,0.0,,,,0.0,,,,,,,0.0,0.0
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21,CID5771446,,,,,,,,0.0,,,,,,,,,
O=C1Nc2ccccc2/C1=C/Nc1ccc2c(c1)OCCO2,CID5771443,,,,,,0.0,,,,,,,,,,,
NC(=O)C1=NSN/C1=C1/C=CC=CC1=O,CID5771442,,,,0.0,,,,0.0,,,,,,,,,
Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1,CID712013,,,0.0,,,0.0,,,,,,,0.0,0.0,,0.0,
CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1,CID712012,,0.0,,,0.0,,,,,,,,,,0.0,,
CCOC(=O)C1=C(C)/C(=C\NO)C(C)=N1,CID5354558,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C=N/NC(=O)CC2N=C(Cc3ccccc3)NNC2=O)cc1,CID3089535,,,,,,,,,0.0,,0.0,,,,,,
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2CC1C,CID3242356,,,,,0.0,,,,,,,,,,,,0.0
CN1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1,CID3236715,,,0.0,,,0.0,,,,,,0.0,0.0,,,,0.0
O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,CID3236714,0.0,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,,,,,
COc1ccc(N2CCN(C(=O)CNC3=NS(=O)(=O)C(c4ccc(C)cc4)=C3C)CC2)cc1,CID3242358,0.0,,,0.0,,,,,,,,,0.0,,,,0.0
O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,CID3237442,,0.0,,,,,,,,,,,,,,,
COC1(OC)N=C(N)C2(C#N)C(c3ccc4c(c3)OCO4)C12C#N,CID3237447,,,,,,,,0.0,,,,,,,,,
O=S1(=O)CC(O)C(N2CCC(c3ccccc3)CC2)C1,CID2973198,,,,,,,,,,,,,,,,,0.0
COc1ccccc1N1CCN(C(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)CC1,CID2973199,0.0,,0.0,,,,,,,,0.0,,,,,,0.0
Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)o1,CID2434897,,,,,,,,0.0,0.0,0.0,,,,,0.0,,
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12,CID2122736,,,0.0,,,,,0.0,,,,,,,,,
COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1,CID1315140,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CCCCC1C(=O)Nc1cccc2ccccc12,CID307341,,,,,,,,,,,,,,,0.0,,
CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S,CID901745,,,,,,,,,,,,,,0.0,,,
Cc1cccc(-n2cc(C#N)c(=O)[nH]c2=O)n1,CID901746,,,,,,,,,,,,,,,0.0,,
O=C(c1cccc(COc2cccc3ccccc23)c1)N1CCCC1,CID903895,,,,,,,,,,,,,,,0.0,,
CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,CID206793,,,,,,0.0,,0.0,,,,,,0.0,,,
COc1ccc(OC)c(NC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)c1,CID5149816,,,0.0,,,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1cc(-c2ccco2)on1,CID3235827,,,,,,,,,0.0,0.0,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,CID3236181,,,,,,,,0.0,,,,,,,,,
O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2ccccc2)o1)c1ccccc1,CID2927045,,,0.0,0.0,,0.0,,0.0,,,,,,,,,
O=C(NCc1ccco1)Nc1ccc2snnc2c1,CID707553,,0.0,,,,,0.0,,,,,0.0,0.0,,,0.0,
O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1,CID3142215,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,CID2981431,,0.0,0.0,,,,,,0.0,,,,,,,0.0,
Cc1ccc(CN2C(=O)CCC2C(=O)NC2CC2)cc1,CID3242126,,,,,,,,,,,,,,0.0,,,0.0
O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1,CID1012319,,,0.0,,,,,,,,,,0.0,,,,0.0
CC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1,CID3236188,,,,0.0,,,0.0,,,,,,,,,,0.0
CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1,CID16194110,,,,,,,,,,,,,,,0.0,,
Cc1ccc(SCC(=O)/C(C#N)=C2/Nc3ccccc3S2)cc1,CID5559718,,,0.0,,,,0.0,,,,,,,,,,
CCn1c(O)cc(=O)nc1SCC(=O)N1CCOCC1,CID779939,,,,,,,,,,,0.0,,,,,,0.0
O=C(CCN1C(=O)COc2ccccc21)N1CCCCC1,CID5018828,,,,,,,,,,0.0,,,,0.0,,,
CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)c1,CID3244743,,,0.0,,0.0,0.0,,,,,,0.0,0.0,,,,
CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2,CID3244741,,,,,0.0,,,,,,,,,,,,
Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,CID16188924,,,,,,,,,,,,,,0.0,,,
COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCOc2ccccc2)o1,CID16188926,,,,,,,,,,,,,,,0.0,,
NS(=O)(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1,CID1187398,,,,,,0.0,,,,,,,,,,,
COc1cccc2cc(-c3nnc(SCC(=O)NCc4ccccc4)n3C)oc12,CID2212841,,,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,,,0.0,0.0
O=C(Cn1cnc([N+](=O)[O-])n1)NCCc1ccccc1,CID690247,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C=C2/SC(=O)NC2=S)o1,CID1371384,,,,,,,,,,,,,,0.0,,,
O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccncc1,CID1525297,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1ccc(F)cc1,CID2375307,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1,CID1107828,,,,,,,,,,,,0.0,,,,,
CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,CID2862715,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1,CID2878759,,,,,,,,,,,,,,0.0,,,
CC(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)O)c1O,CID1236225,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(Oc2ccc(-c3nnco3)cc2)nc1)N1CCC(Cc2ccccc2)CC1,CID3000063,0.0,,,,,,,,,,,,,,,0.0,0.0
O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1nc2ccccc2s1,CID3240598,,,0.0,,,,,,0.0,,1.0,,,,,0.0,
Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)n(C)c3nc12,CID3240592,,0.0,,,,,,,,,0.0,,0.0,,,,
O=C1c2ccccc2CCC1C(O)c1ccccn1,CID3240590,,,0.0,,,0.0,,,,,,,,,,,
Cc1cc(C)n2c(SCC(=O)C(C#N)=C3Nc4ccccc4N3)nnc2n1,CID5643743,,,,,,,,,,,,,0.0,,,,
CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cs1,CID1245196,,,0.0,,0.0,,0.0,,,,0.0,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)n1,CID3000069,0.0,,,,,0.0,0.0,,,,0.0,,,,,0.0,
CC1=Cc2ccccc2C(C#N)N1C(=O)c1ccccc1,CID265192,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1,CID2116120,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,,0.0
O=C(Cc1c(O)[nH]c2ccccc2c1=O)OC1CCCCC1,CID758825,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,,,,,0.0,0.0
O=C(c1cccs1)n1nc(-c2ccco2)nc1SCc1ccccc1,CID2200813,,,,,,,,,,0.0,0.0,,,1.0,,,
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1,CID305322,,,,,,,,,,,,,,,0.0,,
CC1CCN(S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1,CID2974420,,,,,,,,,,,,,,0.0,,,
COc1ccccc1CN/C(O)=C1/C(=O)Nc2cc(OC)c(OC)cc2C1=O,CID5902169,,,,,,,,,,,,,,,,0.0,
CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2,CID2242473,,,,,0.0,,,,,,,,,,,,
CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)c1csnn1,CID644558,0.0,,,,0.0,,,,0.0,0.0,,0.0,0.0,,,,
Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1,CID644559,0.0,,,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,0.0,,
O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(F)cc1,CID644553,,,0.0,,0.0,,0.0,,,,,0.0,,,,0.0,
O=C(NCCC1=CCCCC1)c1ccc(CN2CCOCC2)cc1,CID644557,,0.0,0.0,0.0,,,,0.0,,,,,,,,,
O=C(C1CCC1)N1CCC(c2nc3n(Cc4c(F)cccc4Cl)[nH]nc-3c(=O)n2)CC1,CID644554,,,0.0,,,,,,,0.0,,,,,0.0,,
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC,CID2360283,,,,,,,,,,0.0,,,,,,,
CCn1ccnc1CN1CCN(CC=C(C)C)C(CCO)C1,CID16191016,,,,,,,,,,,,,,,0.0,,
COCC1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,CID16191015,,,,,,,,,,,,,,,0.0,,
COc1cc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)cc2c1OCO2,CID16191019,,,,,,,,,,,,,,0.0,,,
O=C(NCCN1C(=O)CSC1=O)c1ccccc1,CID268689,,0.0,,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C(Nc1ccc2[nH]c3c(c2c1)CCCC3)c1ccco1,CID852322,0.0,,,0.0,0.0,,0.0,,,0.0,,0.0,0.0,,,,
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc2c(c1)OCO2,CID223050,,,,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)CCc2ccc(C)o2)no1,CID2146371,,,,,,,,0.0,0.0,0.0,,,,,,0.0,
O=C(OCn1nnc2ccccc2c1=O)C1=COCCO1,CID2125113,,,,,,,0.0,,,,,,,,,,
Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1,CID713774,,0.0,,,0.0,,,,,,,,,,0.0,,
c1ccc2oc(-c3nn4c(Cn5cnc6ccccc65)nnc4s3)cc2c1,CID665953,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccco1,CID665950,,0.0,,,0.0,,,,,,,,,,,,
Cc1onc(-c2ccccc2)c1C(=O)Oc1cccnc1,CID842092,0.0,,,,,,,0.0,,0.0,,,,0.0,,,
c1ccc2c(c1)OCC(c1nnc3sc(-c4ccc5c(c4)OCO5)nn13)O2,CID665955,,,,0.0,,0.0,0.0,,,,0.0,,0.0,,,0.0,
COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc12,CID665954,,,,,,,,0.0,,0.0,,,0.0,,,,
Cc1ccc(NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1,CID652464,0.0,,0.0,,0.0,0.0,0.0,0.0,,,0.0,,,,,,0.0
O=c1ccc(Oc2nc(N3CCCCC3)nc(N3CCCCC3)n2)n[nH]1,CID652461,,,,0.0,,,,,,0.0,0.0,0.0,,,,,
Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4nc(C)c(C)nc4c3)C2)n1,CID652460,,0.0,0.0,,,,,,,,,,,,,,
CC(=O)N1SC(N)=NC1c1ccccc1,CID652468,,0.0,0.0,,,,,0.0,,,,,0.0,,,,
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O,CID666209,,,,0.0,0.0,,,,,0.0,,,,,,0.0,
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,CID666207,,,,,0.0,,,,,0.0,,,,0.0,,0.0,
CN1CCN(C2=NC3(CCCC3)C(C#N)C(=O)N2)CC1,CID666202,,0.0,,,,,,,,,,,0.0,,0.0,0.0,
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(N2CCCC2=O)cc1,CID3238617,,,0.0,,,,,,,,,0.0,,,,,0.0
COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC,CID3238612,,,,,0.0,,,,0.0,,,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1,CID3238610,,0.0,,,,,,,,,,,0.0,,,,0.0
CNc1cccccc1=S,CID767427,,,,,0.0,,,,,,,,,,,,
CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O,CID2553127,,,0.0,,,,,,,,,,0.0,,,,0.0
COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1,CID1224535,,,,,0.0,,,0.0,,,,,,,,,0.0
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,CID2410419,,,,0.0,,,,,,0.0,,,,,,0.0,0.0
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2N)c1C,CID2410410,,,,,,,,,,0.0,,,,,,,
Cc1ccccc1OCC(=O)Nc1ccc(-c2ccccc2)cc1,CID854831,,,,,,0.0,,,,,,,,,,,
COc1ccc(CNC(=O)CN(C(=O)c2ccc(CN3CCOCC3)o2)C2CCCC2)cc1,CID655110,0.0,,,,,,,0.0,0.0,,,,0.0,,,,
CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCc2ccccc21,CID655113,,0.0,,,,,,,,,,,,,,,
N#CCSc1nnc(COc2ccc3ccccc3c2)o1,CID655119,,,,,,0.0,,,,,,0.0,,,,0.0,0.0
CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1,CID3239963,,,,0.0,,,,0.0,0.0,,,0.0,,,,,
O=C(NCC1CCCO1)C1CCN(S(=O)(=O)N2CCCC2)CC1,CID3239962,,,0.0,,,0.0,,0.0,,,,,,,,0.0,0.0
COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1,CID3239960,,,,,0.0,,,,0.0,,,0.0,0.0,,,,0.0
O=C(NCCN1CCN(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,CID3239969,,,,,,,,,,,,,,,,,0.0
CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1,CID5308768,,,,,,,0.0,,,,,,,,0.0,,
CCn1c(=O)c2cc(C(=O)NCc3cccs3)sc2c2ccccc21,CID5308769,,0.0,,,,,,,,0.0,,,0.0,,,,
COc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1,CID5308761,0.0,,,,,,0.0,0.0,,,,,,,,,
CN1CC2(C)CN(C(c3ccccc3)c3ccccc3)CC(C)(C1)C2O,CID603068,,,,,,,,,,,,,,,,,0.0
CCOC(=O)C1(c2ccccc2)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21,CID651747,,,,,,,,0.0,,,,,,,,,
COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1,CID651742,,,0.0,,0.0,0.0,,,,,,,0.0,,0.0,,0.0
O=C1C=Cc2ccccc2/C1=C/Nn1cnnc1,CID5371657,,,,0.0,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2F)n1,CID3438303,,,0.0,,,0.0,0.0,,,,,,0.0,,,,
CC(C)OC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1,CID5754748,,,,,,0.0,,,,,,,,,,,
Cc1c(/C=N/n2cnnc2)c2ccccc2n1C,CID881586,,0.0,,,,,,,,,,0.0,,,0.0,,
CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2cccc3ccccc23)n1,CID4371774,,,,,,,,,,,,,,,0.0,,
O=C(NCCc1ccccc1)c1cnc2ccccn2c1=O,CID750142,,,,,,0.0,,,,,,,,,,,
COC(=O)/C(=N\Nc1ccccc1C)N1CCCc2ccccc21,CID1834672,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2csc(NC(=O)Cn3nc(C)cc3C)n2)cc1,CID650434,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,
CCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccc(C)nc21,CID2302005,,,,,,,,,0.0,,,0.0,,,,,
COc1cccc(C(CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1,CID2893671,,,,,,0.0,,,,,,0.0,,,,,
COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1,CID3190220,,,,,,,,,,,,,,,0.0,,
O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NCC1CCCO1,CID3190221,,,,,,,,,,,0.0,,,,,,
Cc1cc(C)nc(NC2=NC(=O)CC(C(=O)O)N2CCc2c[nH]c3ccccc23)n1,CID3305942,,,0.0,,,,,,,,,,,,,,
Cc1cc2c(cc1C)NC1(C(=O)Nc3ccccc31)C1=C(CC(C)(C)CC1=O)N2,CID2979458,,,0.0,,,,,0.0,,,,,,,,,
O=C(CSc1ncn[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,CID5156072,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,CID2124813,,,,,,,,,,,,,,,0.0,,
O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2ccccc2)CC1,CID3243574,,,,,,,,0.0,,,,,,,,,
O=C(NCc1ccco1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID3243573,0.0,,0.0,,,,0.0,,,,0.0,,,,,,0.0
CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1,CID3243572,,,,,0.0,,,,,,,,,,,,0.0
CCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1,CID2478156,,,,,,,,,,,,,,0.0,0.0,,
Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,CID2487941,,,,,,,,,,,,,,,0.0,,
Cc1noc(C)c1C(=O)NCc1cccs1,CID715561,,0.0,,0.0,0.0,,,,,,,,,,0.0,,
O=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1,CID2998710,,,0.0,,,0.0,,,0.0,0.0,,,0.0,,0.0,,
CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)C1CCS(=O)(=O)C1,CID2998715,,,0.0,,,,,,,,,,,,,0.0,
COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC,CID2998717,,,0.0,,,,,,,,,0.0,0.0,0.0,,,
C(\CCc1ccccc1)=N/n1cnnc1,CID2998716,,0.0,,,,,,0.0,,,0.0,0.0,,,,,
CCCCn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC,CID2998719,,,,,,0.0,,,,0.0,,0.0,,,,,
CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1,CID2998718,,,,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,
Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21,CID666746,,,0.0,0.0,,0.0,,,0.0,,,,,,,,
O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1ccco1,CID655933,0.0,0.0,0.0,,,,,,,,,,,,0.0,,0.0
O=C(CSc1nnnn1C1CCCCC1)NCc1ccco1,CID655930,,0.0,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0
COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)c1OC,CID655931,,,0.0,,,,0.0,,,0.0,,,,,,0.0,
N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1,CID2913148,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3,CID661532,,,,,,,,,,,,,,,,,0.0
O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1,CID1014413,,,,,,,,,,,,,,0.0,,,
O=C(CCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1014410,,,,,,,,,,,,,,0.0,,,
COc1cc(C2CC3CC2C(C)C3(C)C)ccc1O,CID107033,,,,,,0.0,,,,,,,,,,,
CCn1c(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2n(CC)c1=O,CID2231501,,0.0,,,,,0.0,,0.0,,,,0.0,,,,
Cc1cc(C)c(S(=O)(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,CID2231507,,,,,,,,,,,,0.0,,,,,
O=C(CCn1c(=O)c2ccccc2n(Cc2cccnc2)c1=O)NCc1ccc2c(c1)OCO2,CID3242628,0.0,,0.0,0.0,,,,,0.0,,,,,,,,
Cc1ccc(C2Oc3ccccc3C3=C2C(c2cccs2)N2NC=NC2=N3)cc1,CID5924294,,,,,,0.0,,,,0.0,0.0,,,,,,
COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C,CID2129003,,,,,0.0,0.0,,,0.0,,0.0,,,,,,0.0
CCOc1ccccc1C(=O)n1nc2nc(C)cc(C)c2c1N,CID3242623,,,,0.0,,0.0,,,,,,,0.0,,,0.0,0.0
Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1,CID3242620,,0.0,,,,,0.0,,,,,,,,,,
COc1ccc(CNC(=O)C2CSC(=O)C2)cc1,CID3242621,,,,,0.0,0.0,,0.0,,,,,0.0,,,,
CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12,CID3239137,,,,,,,,,0.0,,,,0.0,,,0.0,
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1,CID3239130,0.0,,0.0,,,0.0,,,,,,,,,,,0.0
COc1ccc(C2C(C(=O)N3CCCC3)CC(=O)N2c2ccc(OC)cc2)cc1,CID3239138,,,,,0.0,,,,0.0,,,,,,,,
CCC(=O)N1CC23C=CC(CC2CC12CCCCC2)O3,CID3747387,,,,,,,,0.0,,,,,,,,,
Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1,CID1018227,,,,,,,,,,,,,,,0.0,,
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,CID3240829,,,,,0.0,,,,0.0,0.0,,,,,,,
Cc1ccc2[nH]c3c(=O)n(CCCN4CCN(C)CC4)cnc3c2c1,CID658881,,0.0,0.0,0.0,,,,,,,,,,,,,
CC1(C)CC(NC(=O)CCC2CCCC2)CC(C)(C)N1,CID976290,0.0,,,0.0,,,,,,0.0,,,,,,,
CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2,CID662042,,0.0,,,,0.0,,0.0,,,,0.0,,,0.0,,0.0
O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2,CID1254488,,,,,,,,,,,,,0.0,,,,0.0
CO/N=C(/Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1,CID1490432,,,,,,,,,0.0,,,,,,,,
O=C(O)Cc1coc2cc3c(cc12)CCC3,CID2394017,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnn2c1C,CID3240182,0.0,,0.0,,,,,,,,0.0,0.0,0.0,,,,0.0
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1,CID645050,0.0,,,,0.0,,,,,0.0,,,,,,,
O=C(c1cccs1)N(Cc1ccccn1)Cc1ccco1,CID645052,0.0,,,,,0.0,0.0,0.0,,,,,,,,,0.0
O=S(CCc1ccncc1)Cc1ccccc1,CID660677,,,,,,,,,,,,,0.0,,,,
CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)o1,CID2475059,,,,,,,,,,,,,,0.0,,,
CC1(C)C2CCC1(C)C(NC(=O)CCN1CCCCC1)C2,CID659138,,,,,,,,0.0,,0.0,,,,,,,
Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2C)n1,CID3168354,,,,,,,,,,,,0.0,,,,,
Cn1c(=O)[nH]c(=O)c2c1ncn2CCN1CCCCC1,CID659131,,,,,,,,,0.0,,,0.0,0.0,,,,
CN1C(=O)N(c2cccc3ccccc23)C(n2cncn2)C1(C)C,CID658266,,0.0,,,,0.0,,,,,,0.0,0.0,,,,
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCO2,CID2227030,,,,0.0,,,,,,,,,,0.0,,,0.0
CN1CCN(C(=O)C2(NC(=O)NCc3ccccc3)CCCCC2)CC1,CID3230438,,,,,,,,,0.0,,0.0,,,,,,
O=C1COc2ccc(C(=O)NCc3ccco3)cc2N1,CID672555,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,,0.0,,,,
COC(=O)/C=C1/SC(NNC(=O)c2ccccc2C)=NC1=O,CID5421533,,,,,,0.0,,,,,0.0,,,,,,
N#Cc1c(/N=C/N2CCOCC2)sc2c1CCCCC2,CID671603,,0.0,,0.0,,,,0.0,,,,,,,,0.0,
Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccs2)n[nH]1,CID1390611,,,,,,,,,,,,,,,0.0,,
OC(CNC1CCCCC1)CN1CCN(CC(O)CNC2CCCCC2)CC1,CID2848217,,,,,,,0.0,,,,,,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(OC2CSC2)c1,CID5348500,,,,,,0.0,,,,,,,,,,,
Cc1cccc(N2CCN(C(=O)n3ccnc3)CC2)c1C,CID2997639,,,,0.0,,,0.0,,,,,,,,,,
Cc1cccc2nc(CSCc3ccco3)cn12,CID2997638,,,0.0,,0.0,,,0.0,,,,,,,,,
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)no1,CID2567345,,,,,,,,,,,,,,0.0,,,
Cc1nn(C)c(C)c1N/C=C1\C(=O)C=Cc2ccccc21,CID5405772,,,,,,,0.0,0.0,,,,,,,,,
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCN1CCCC1=O,CID2997632,,,,0.0,,0.0,,0.0,,,,,,,,0.0,0.0
OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21,CID2997631,0.0,,0.0,0.0,,,,,,,0.0,,,,,,
c1cc(C2OCCN2CC2COC3(CCCC3)O2)ccn1,CID2997630,,,,,,,,,,0.0,,,,,,,
C1=C(CCNC2=NCCCCC2)CCCC1,CID2997637,,,,,,0.0,,,,,,0.0,,0.0,,,
COc1ccc(C(CNC(=O)c2cccnc2SC)N2CCOCC2)cc1,CID2997636,,0.0,,0.0,0.0,,,0.0,,0.0,,,,,,,
CCN(C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CCS(=O)(=O)C1,CID2997635,,0.0,0.0,,0.0,,,,,,0.0,,,,,,
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1[N+](=O)[O-],CID953038,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1,CID2202359,,,,,,0.0,,,,,0.0,,,,,,
Cc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,CID660321,0.0,0.0,,0.0,,,,,,,0.0,,,,,,0.0
Nc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1,CID852261,,0.0,0.0,0.0,,,,,,0.0,,0.0,0.0,,,,
COc1ccc(CCC(C(O)C(F)(F)F)S(=O)c2ccccc2)cc1,CID3000055,,,,,,,,,,,,,,,,,0.0
CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,CID3000054,,,,,,,,,,,,,,,,,0.0
Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N(C)C1CCCCC1)S2,CID3000056,0.0,,0.0,0.0,0.0,,,,,,0.0,,0.0,,,,0.0
CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1,CID3000051,,,,,0.0,,,,,,,,,,,,
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1CCCCC1)n2C,CID3000050,,,,,,,0.0,0.0,,,,,0.0,,,0.0,
CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1,CID3000053,,,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,0.0
COc1cc2c(cc1NC(=O)CC1SC(N3CCCC3)=NC1=O)oc1ccccc12,CID3000052,,,0.0,,0.0,,,,,,,,,,,,0.0
Cc1cc(=O)oc2cc3c(cc12)OCCN3,CID788071,,,,,,,,0.0,,,0.0,,0.0,,,0.0,
N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12,CID1927137,,,,,,,,,,0.0,,,,,,0.0,
O=C(CSc1nnc2sc3ccccc3n12)NCc1ccc2c(c1)OCO2,CID982497,0.0,,0.0,0.0,0.0,,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)c1cccc2ccccc12,CID3158569,,,,,,0.0,,,,,,0.0,,,,,
O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccc1O,CID3147814,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(CCOC(=O)c2sc3ccccc3c2Cl)n1,CID661095,0.0,,,,0.0,,0.0,,,0.0,,,,,,,0.0
CC12CCC(C/C1=N\NC(=O)COc1ccccc1Cl)C2(C)C,CID4173715,,,,,,,,,,,,,,0.0,,,
COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1,CID2972127,,,0.0,,0.0,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0
Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccs3)cc2c1,CID838444,,,,,,,,,,,,,,,0.0,,
O=C(CSC1=NCCS1)N1CCOCC1,CID861432,,,,,,,,,,,,,0.0,,,,
CC(C)C(CC(=O)N1CCCCC1)C1CCOC(C)(C)C1,CID666778,,,0.0,,,,,,,,,,,,,,
COc1ccccc1CN1C(=O)C2C(CC(N)=O)NC3(C(=O)Nc4c3ccc(Cl)c4C)C2C1=O,CID666779,,,,,,,,,,,,,,,,0.0,
CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1,CID3245373,,,,,0.0,,,,,,,,,,,,
COc1ccc(OCc2ccc(-c3nc4ccccc4c(=O)n3N)o2)cc1,CID3245374,0.0,,,,,,,,,,,,,,,,
CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1OCC,CID16193340,,,,,,,,,,,,,,,0.0,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)NC1CCCCC1,CID5771361,,,,,,,,,,,,,0.0,,,,
Cc1cccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c1,CID785305,,,,,,,,,,,,0.0,,,,,
COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)N=C3N=NNN32)c1OC,CID5771363,,,,0.0,,,,,,,,,,,,,
CN/C=C1\C=C(c2ccccc2)SC1=O,CID5771365,,,,,,,,,,,,,0.0,,,,
Cc1ccc(C2C=C(c3ccc4c(c3)OCO4)N=C3N=CNN32)cc1,CID5771367,,,,0.0,,0.0,,,,,,,,,,,
Nc1ncnc2nc(SCCc3ccccc3)[nH]c12,CID785308,,0.0,0.0,,,,,0.0,,,,,0.0,,,0.0,
O=C1C=C/C(=C2/NNC=C2c2cccc3cccnc23)C(O)=C1,CID5668702,,,0.0,,,,,,,,,,,,,,
Cc1cc(NC2CCCCC2)nc(N2CCOCC2)n1,CID697251,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,
O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1,CID2424366,,0.0,,,0.0,,,0.0,,,,,,,,,0.0
O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)c1,CID2973251,,,,,,,,0.0,,,,,,,,,
Cc1cc(OCc2nn[nH]n2)c2c(-c3ccccc3)cc(=O)oc2c1,CID667029,,,0.0,,,,,,,,,,0.0,,0.0,,
O=C(c1ccc2c(c1)C(=O)N(CCCO)C2=O)c1ccc2c(c1)C(=O)N(CCCO)C2=O,CID1803567,,,,,,,,,,,,,0.0,,,,
CC(C)(C)OC(=O)N1CCCC1C(=O)NCC1CCC(C(=O)O)CC1,CID667021,,0.0,,0.0,,,,0.0,,,,,,0.0,,,
COc1cc(CN2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)cc(OC)c1,CID667026,,,,0.0,0.0,,,,,,,,,,,,0.0
O=C1C(=O)N(Cc2ccccc2)C(=O)N1CCOc1ccccc1,CID2765710,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1,CID2976929,,0.0,,0.0,,,,,,,,,,,,0.0,
O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCC1CCCO1,CID16187119,,,,,,,,,,,,,,0.0,,,
Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1,CID2356187,,0.0,0.0,,,,,,,0.0,,,,,,0.0,0.0
O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,CID16187114,,,,,,,,,,,,,,,0.0,,
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1cc2c(s1)CCC2,CID2348570,,,,,0.0,0.0,,,,,,,,,,,
C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccoc1C,CID2608043,0.0,0.0,,,0.0,,,0.0,,,,,,,,0.0,
O=C(NCC1CCCO1)c1ccc(COc2ccccc2Br)cc1,CID3476681,,,,,,,,,,,,,,0.0,,,
CC(COc1cccc2ccccc12)CN1CCN(C)CC1,CID663656,,,,,0.0,,,,,,,,,,,0.0,0.0
COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1,CID2360179,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1N1CCCCC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,CID2448614,,,,,,,,,,0.0,0.0,,,,,,
CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCC2,CID2027229,,,,,,,,,,0.0,,,,,,,
OCCNc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccco1,CID661878,0.0,,,,,,0.0,,,,,,0.0,0.0,,,0.0
Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2,CID661875,0.0,,0.0,,,0.0,,0.0,0.0,,0.0,,,,,0.0,0.0
O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1,CID806954,,,,,,,,,,,,,,0.0,,,
Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,CID661873,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,,0.0,0.0
c1ncn(CCCCOc2ccc3c(c2)CCC3)n1,CID2199310,,,,,,,,,,,,,0.0,,0.0,,
O=C(Cc1nc2ccccc2[nH]1)NCc1ccco1,CID2357239,,,,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,,,
O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1Br,CID5071220,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1nnc(CC)s1,CID2232505,,,,,,,,,,,0.0,,,,,,
Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1,CID664305,,,,,,0.0,,,,,,0.0,,,,,
c1cncc(CNC2=NCCC2)c1,CID2101068,,,,0.0,,,,0.0,,,,,,,,,
COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1,CID1881300,,,,,,,,,,,,,,,0.0,,
COc1ccc(CN2CCN(C(=O)C3CC(=O)N(C4CCCCCC4)C3)CC2)c(OC)c1OC,CID3240254,0.0,,,0.0,,0.0,,,0.0,,,,,,,,
Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1,CID3240257,,,,,0.0,,,,0.0,0.0,,,,,,0.0,0.0
CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C,CID3240259,,,,,,,,,0.0,,0.0,,,,,,
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,CID4764,,,,,,,,,,,0.0,,,,,,0.0
COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,CID1565837,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1,CID1336425,,,,,,,,,,0.0,0.0,,,0.0,,,
Fc1ccc(C(CNC(=S)NC2CCCCC2)N2CCOCC2)cc1,CID4969712,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,CID2524087,,,,,0.0,,0.0,,,0.0,0.0,,,,,0.0,
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,CID2170,,,,,,,,,,,,,,0.0,,0.0,
C1CCN(c2nc(N3CCCC3)nc(N3CCNCC3)n2)C1,CID649745,,,0.0,0.0,,,,,,,,,,,,,
Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,CID848901,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=S)N2CCCCCC2)cc1,CID841625,,,,,,,,,,0.0,0.0,0.0,,,,,
CC1(C)Cc2c(C#N)c(N3CCCC3)nc(-c3ccco3)c2CO1,CID920118,0.0,0.0,,0.0,,0.0,,,,,0.0,0.0,0.0,,,,
O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1,CID6296456,,,,,,,,,,,0.0,,,,,,
O=C1CCN(C(=O)c2cccs2)c2ccccc21,CID683443,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)C2)cc1,CID691879,,,,,,,,,,,,,0.0,,,,
O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cc2ccccc2)cc1,CID3404474,0.0,,,0.0,,,,0.0,,,,,0.0,,,,
O=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl,CID12004844,,,,,,,,,,,,,,0.0,,,
Cc1c(/N=C/c2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C,CID793731,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)cs1,CID1246707,,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,,
O=C(N/N=C/c1ccc(Br)s1)c1cccnc1,CID761369,,,,,,,,,,,,,,0.0,,,
O=C1CCCc2c1[nH]c1ccc(C34CC5CC(CC(C5)C3)C4)cc21,CID3124089,,,,,,0.0,,,,,,,,,,,
CC(NC(=O)COC(=O)CCc1ccccc1)c1ccccc1,CID3603162,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCN(c2ccccn2)CC1)NCc1cccs1,CID651600,,0.0,,,,,,,,,0.0,,,,,,
Cc1cc(C)nc(N2CCCC(C(=O)NC3CCCC3)C2)n1,CID655094,,0.0,,,,0.0,,,,,,,,,,,
Cc1ccc(OCCNC(=O)c2ccco2)cc1C,CID2583148,,,,,,,,,,,0.0,,0.0,,,0.0,
N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N,CID387725,,,,0.0,,,0.0,0.0,,,,,,,0.0,,
Cc1cc(C)nc(SCCS(=O)Cc2ccc(Cl)cc2)n1,CID654944,,,,,,,,,0.0,,,,,0.0,,,
O=C(CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,CID654946,,,0.0,,,,,,,,,0.0,0.0,,,,
c1coc(CNc2c3c(nc4ncnn24)CCCC3)c1,CID654947,,,0.0,,,,0.0,,,,,,0.0,,,,
CN(C(=O)c1ccccn1)c1nnc(-c2ccccn2)s1,CID654941,,,,0.0,0.0,,,,,,,,0.0,,,0.0,
Cc1nnc(N(C)C(=O)Cc2ccc3c(c2)OCO3)s1,CID654943,,,,,,,,0.0,,,0.0,,0.0,,,0.0,
NS(=O)(=O)c1ccc(CNC(=S)NC2CC2)cc1,CID972578,,,,,,,,,,,,,,,0.0,,
O=C(c1cnc2n(c1=O)CCS2)N(C1CCCCC1)C1CCCCC1,CID4598644,0.0,,,,0.0,,,,,,,0.0,,,,0.0,
O=c1nc(NCc2ccco2)[nH]nc1Cc1ccccc1Cl,CID2154284,,,0.0,,,,0.0,,,,,,,,,,
O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O,CID1177253,,,,,,,,,,,,,,,0.0,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1,CID5309334,,,,,,,,0.0,,0.0,,,0.0,,,0.0,
CCn1c(=O)c2cc(C(=O)N3CCCC3)sc2c2ccccc21,CID5309331,0.0,,,0.0,,,,,,,,,,,,,
O=C(COc1ccccc1-c1ccccc1)NCc1ccco1,CID2383206,,,,,,,,,,,,,,0.0,,,
CCC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O,CID5309333,,0.0,,,,,,,,,,,,,,,
O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,CID1140658,,,,,,,,,0.0,0.0,0.0,,,,,,
O=c1nc2n(c3c1oc1ccccc13)Cc1ccccc1-2,CID2325032,,,0.0,0.0,,,,,0.0,,,,,,,0.0,0.0
Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1,CID5308688,,,0.0,,,,,,,,,,0.0,,,,
O=C(NCCN1CCN(c2ccccc2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID5308683,0.0,0.0,,,,,0.0,,,,,,,,,,
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,CID5308681,,,,,,,,,,,0.0,,,,,0.0,
Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NC1CCCCCC1,CID5308687,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C2(C)C)cc1,CID1890004,,,,,,,,,0.0,,,,,,,,
COc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC,CID4285541,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1COc2ccccc2O1,CID4120148,0.0,,,,0.0,0.0,,,,0.0,,,0.0,,,0.0,
CN1C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)SC1=S,CID1559960,,,,,,0.0,,,,,,,,,,,
C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C,CID2853180,,,,,,0.0,,,,,,,0.0,,,,
Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2F)s1,CID2476093,,,,,,,,,,,,,,0.0,,,
CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1,CID3620389,0.0,,,,,,0.0,0.0,,,,,,,,0.0,
Cn1nc([N+](=O)[O-])nc1Oc1ccccc1,CID555773,,,,,,,,,,,0.0,,,,,,
COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1,CID2526863,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,0.0
C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1OC,CID2526869,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,CID2999969,,,,,0.0,,,,,,,,,,,,0.0
C=C1C(C(=O)N2CCOCC2)C1C(=O)N1CCOCC1,CID2999968,,,0.0,,,,,,,,,,,,,,
Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12,CID3563853,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(Cl)c1,CID1552293,,,,,,0.0,,,,,,,,,,,
Cc1cc(-n2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)no1,CID2612871,,0.0,0.0,0.0,,,,,,,0.0,,,,,,0.0
O=C(Cn1cnnn1)Nc1ccccc1Cc1ccccc1,CID2612876,,0.0,,,,,,,,0.0,,0.0,,,0.0,,
CCOC(=O)/C(=C\c1ccc(Cl)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1,CID6377798,,,,,,,,,,,,,,0.0,,,
CN(C)C(=O)c1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1,CID2896280,,,,,,,,,,,,,,0.0,,,
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccc(C)cc3[nH]2)c(=O)[nH]c1=O,CID2566365,,,,,0.0,,,,,,,,,,,,
O=C(Nc1ccccc1C(F)(F)F)N1CCCCCC1,CID970152,,,,,,,,,,,,0.0,,,,,0.0
N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1,CID646223,,0.0,,,,,,,,,,,,,,,
CS(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1,CID646221,,0.0,,,,,,0.0,,,,,,,,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCn1ccnc1,CID3145788,0.0,,,,0.0,,,,,0.0,,,,,,,0.0
O=C(N/N=C1\SCC(=O)N1CCc1ccccc1)c1cccs1,CID1455383,,,,,,,,,,,,,,0.0,0.0,,
O=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,CID2999341,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(OCCN2CCN(C3CC(=O)N(CCC(C)C)C3=O)CC2)cc1,CID2999340,,,,,0.0,,0.0,,0.0,0.0,,,,,,,0.0
COc1ccccc1CNC(=O)CSc1nc(-c2ccccc2)cn1N,CID2999343,,,,,,,,,,0.0,0.0,,,,,0.0,
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1,CID2999344,,,,,,,,,,,,,,,,,0.0
CC(NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccccn2)cs1,CID2999347,,0.0,0.0,,,,,,,,,,0.0,,,,
O=C(COc1ccc2ccccc2c1CN1CCOCC1)N1CCc2ccccc21,CID2999346,0.0,,0.0,,,0.0,,,0.0,,,0.0,,,,,
O=C(COC(=O)Cc1ccsc1)NC1CCCCCC1,CID2999349,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,
S=C(NCc1ccccc1)NCc1cccc(CNC(=S)NCc2ccccc2)c1,CID2441921,,,,,,,,,,,,,,,0.0,,
O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12,CID5389711,,,0.0,0.0,,,,,,,,,,,,,
CC1OC(NCCc2ccccc2)C(O)C(O)C1O,CID3243430,,,,,,,0.0,,,,,0.0,,,,,
COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1,CID3243433,0.0,,0.0,,0.0,,,,,,,,,,0.0,,
O=C(NC1CCCC1)c1cnc2n(c1=O)CCS2,CID3236322,,0.0,,,,,,,,,,,0.0,,,,
O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,CID3236324,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,0.0,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCC2(CC1)OCCO2,CID3242784,,0.0,,,,,,,,,0.0,,,,,,
COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1,CID3236326,,0.0,,,,,,,,0.0,,0.0,,,,,
O=C(NCCCN1CCOCC1)c1cc(-c2cccs2)on1,CID3242786,,0.0,,,0.0,0.0,0.0,,,,,,,,,0.0,
O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1,CID3236328,,,,,,,,,,,,,0.0,,,,
CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1,CID1719140,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,CID3241871,,,,,,0.0,,,0.0,,,0.0,0.0,,0.0,,0.0
O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1,CID2349636,0.0,,,,0.0,,,0.0,,,,,,0.0,,0.0,
O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(C(=O)c2ccco2)CC1,CID3237639,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
COc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1,CID1482058,,,,,,,,,,,,,,0.0,,,
CCOC(=O)Cc1csc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1,CID2449963,,,,,,,,,0.0,,,,,,,,
Cc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1,CID663033,,,,,,,,,0.0,,,,,,,,
CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1,CID76915,,,,,,,,,,,,,,0.0,,,
CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1,CID1436935,,,,,,,,,,0.0,,,,,,,
CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O,CID2937970,,,,,,,,,,,,,,0.0,,,
O=C(c1cccs1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,CID1131749,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C)c(NC(=O)CSc2nnc3n2CCCCC3)c1,CID2562332,,,,,,,,,,,,,,0.0,,,
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1,CID9550424,,,,,,0.0,,,,,,,,,0.0,,
CCOC(=O)N1CCN(c2c(NCCCN3CCCCCC3)c(=O)c2=O)CC1,CID9550427,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,CID9550429,,,,,,,,,,0.0,,,,,,,
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)nn3-c3ccccc3)o2)cc1,CID1554430,,,,,,,,,,,,,,,0.0,,
COc1ccccc1C(=O)NC(=Nc1nc2ccccc2o1)NC(=O)c1ccccc1OC,CID659077,0.0,,0.0,,,,,0.0,0.0,,,,,,,,0.0
CCOC(=O)N1CCN(CC(O)c2ccc3c(c2)CCN3)CC1,CID3237098,,0.0,0.0,,,,,,,,,,,,,,
N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2,CID990374,,,,,,,,,0.0,,,,,0.0,,,
CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccccn1,CID556050,,,0.0,,,,0.0,0.0,,,,,,,0.0,,
O=C1c2ccccc2-c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c21,CID5190408,,,,,,,,,,,,,,0.0,,,
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1,CID3244338,,,,,0.0,,,,,,,,,,,,
Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN(C)C1CCCCC1,CID3244333,0.0,0.0,0.0,,0.0,,,,,,,,0.0,,,,
Cc1ccc(NC(=O)CSCC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,CID2958370,,,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,0.0
O=C(CN1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-],CID3512309,,,,,,,,,,,,,,0.0,,,
CC1=C(C(=O)N2CCCCC2)C(c2cccs2)C2=C(CCCC2=O)N1,CID2937355,0.0,,,,,,0.0,0.0,,,0.0,0.0,,,,,
Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)o1,CID648062,,,,,,,,,,,,,0.0,,,0.0,0.0
CCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,CID717987,,,,,0.0,,0.0,,,,,,0.0,0.0,0.0,,
O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1,CID2267687,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CN3CCOCC3)o2)o1,CID3174428,,,,,,,,,,,,,,0.0,,,
O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCO2,CID2932804,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccccc1)c1cccnc1N1CCCCCC1,CID652568,0.0,0.0,,0.0,,,0.0,,,,0.0,,0.0,,,,0.0
CN(C)C(=O)NC1CCCCCCCCCCC1,CID2784599,,,,,,,0.0,,0.0,,0.0,,,,,,
CN1/C(=C(\O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,CID5312135,,,,,,,,,,,,,,0.0,0.0,,
O=C1NC(=O)C(CC(=O)N2CCOCC2)S1,CID2887746,,,,,,,,,,0.0,,,,,,,
COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1,CID16191662,,,,,,,,,,,,,,,0.0,,
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1,CID2959029,,,,,0.0,,0.0,,,,0.0,,,,,,0.0
Cc1n[nH]c(C)c1Sc1ccccc1N/C=C1\C=C(Cl)C=C([N+](=O)[O-])C1=O,CID5455181,,,,,,,,,,,,0.0,,,,,
O=c1cc(-c2ccccc2)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,CID1533650,0.0,,,,,,,,,0.0,,0.0,0.0,,,,0.0
O=C1CC(c2ccccc2)N2NC(NC(=O)c3cccnc3)=NC2=N1,CID5389847,,,,,,,,,,,,,,,,0.0,
O=C(Nc1ccc(N2CCCC2)cc1)C(c1ccccc1)c1ccccc1,CID1961208,,,,,,,,,,,,,,0.0,,,
COC(=O)C1CCN(C(=O)COC(=O)Cn2cnnn2)CC1,CID2088957,0.0,,,,,,,,,,,,,,,,
CN(C(=O)c1cnccn1)c1nnc(-c2cccnc2)s1,CID650237,,,,0.0,0.0,,,,,,,,0.0,,,,0.0
O=C(CCc1ccccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,CID16188371,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,CID2318091,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,CID2318093,,,,,,,,,,,,,,0.0,,,
COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,CID2999631,,0.0,,,0.0,0.0,,,,,,,,,,,
COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,CID3334,,,,,,,0.0,0.0,,,,,,,,0.0,0.0
Cc1cc(C)n(-c2ccc(C(=O)NC3CCCCC3)cc2)n1,CID2354073,,,,,,,,,,,,,,,0.0,,
CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N,CID2942058,0.0,,,,,,0.0,,,,,,,,,,
Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1,CID714012,0.0,,,,0.0,,0.0,0.0,,0.0,,,,0.0,,,
CC12CC3CC(C)(C1)CC(CNC(=O)COc1ccccc1)(C3)C2,CID2870387,,,,,,0.0,,,,,,,,,,,
Cc1noc(C)c1COC(=O)C(c1ccccc1)c1ccccc1,CID2436430,,,,,,,,,,,,,,0.0,,,
O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc2c(c1)OCO2,CID3000151,,,,,,,0.0,,0.0,,,,,,,,
O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID1010518,,,,,,,,,,0.0,,,,,,,
O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCOCC1,CID1089009,,,,,,0.0,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2,CID1089008,,,,,,,,0.0,,,,,0.0,,0.0,0.0,
O=c1n(-c2ccccc2)c(=O)n(Cc2ccccn2)n1Cc1ccccn1,CID1089007,,0.0,0.0,0.0,,,0.0,,,,0.0,,,,0.0,,
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,CID3668385,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2c2ccccc2c(=O)n1Cc1cccnc1,CID3245814,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,,
CCCn1c(C)cc(=O)c2cc(NC(=O)c3ccccn3)ccc21,CID3245816,,0.0,,,0.0,0.0,0.0,,,,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c1C,CID2127924,0.0,,,,,,,,,,,,,,,,
COc1ccc(N2CCN(C(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1,CID2998656,0.0,,0.0,0.0,,,,,,,,,,0.0,,,
O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,CID1219642,,,,,0.0,,,,,,,,,,,,0.0
Cc1nc2ccccc2c2c1C(=O)N(Cc1cccnc1)C2=O,CID891946,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,CID837207,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(CCN2C(=O)CCC2=O)C(C)C)cc1,CID666097,,,,,,,0.0,,0.0,,,,,,,,
Cc1cccc2sc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)nc12,CID2578236,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1,CID2215365,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1,CID1151462,,,,,,,,,,,,,,0.0,0.0,,
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1,CID3960952,,,,,,,,,,,0.0,,,,,,
N#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1,CID664401,0.0,0.0,,,,,,,,,,0.0,0.0,,,,
COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1,CID2941359,,,,,,,,,0.0,,,,,,,,
O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2ccccc2c1,CID1613273,,,,,,0.0,,,0.0,0.0,,,,0.0,0.0,,
CC(C)CCN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O,CID1360570,,,,,,0.0,,,,,,,,,,,
CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccccc2Cl)C1,CID4880320,,,,,,,,,,,,,,,0.0,,
O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,CID5309860,,,,,,,,,,,,,0.0,0.0,,,
O=C(c1cnn2ccccc12)N(Cc1ccco1)C1CCCC1,CID5309866,,,0.0,,,,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCCC1,CID5309867,,,,,,,,0.0,,,,,0.0,,0.0,,
Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCCC3=O)cc12,CID5309868,,,,,,,,0.0,,,,,0.0,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,CID5309869,,,,,,,,,,,,,0.0,,,,
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,CID10607,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc(Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)cc1,CID15945579,,,,,,,,,,,,,,,0.0,,
Cc1csc(SCc2c(C(=O)O)oc3ccccc23)n1,CID2608768,,,,,,,0.0,,,0.0,0.0,,0.0,,0.0,0.0,
O=C(NCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,CID15945570,,,,,,,,,,,,,,,0.0,,
Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1,CID647609,,,,,,,,,,,0.0,,,,,,
c1ccc2c(c1)OCCOCCOCCO2,CID586075,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2,CID3236821,,,0.0,,,,0.0,,,0.0,0.0,,,,,,0.0
CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1,CID2999038,,,,,,,,,,,,,0.0,,,,
CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1,CID663759,,0.0,0.0,,,,,0.0,,0.0,,0.0,,,,,
CCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O,CID2576697,,,,,,0.0,,0.0,0.0,0.0,,,,,,0.0,
Cc1c(/N=C/c2cccnc2)c(=O)n(-c2ccccc2)n1C,CID545070,,,,,,,,,,,,0.0,,,,,
COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1,CID665752,,,,,0.0,,0.0,,,,,,,,,,
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccnc2)no1,CID665755,,0.0,,,,,,,,,,,0.0,,,,
COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O,CID1314910,0.0,,,,,,,,,,,0.0,0.0,,,,
O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3,CID2415319,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,CID648376,0.0,,,0.0,,,,,,0.0,,,0.0,,,0.0,0.0
O=C(c1cc2ccccc2oc1=O)N(Cc1ccco1)Cc1cccs1,CID650849,,,,0.0,,,,0.0,,,,,,,,,
CCOc1ccccc1NC(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,CID646799,0.0,0.0,,,,,,0.0,0.0,,,,,,,0.0,
CC1CC2=C(CC1/C=N/NC(N)=S)C(C)(C)CCC2,CID2859181,,,,,,,,,0.0,,,,,,,,
COc1ccccc1C(OC(=O)c1cccs1)C(=O)NCc1ccco1,CID646791,,0.0,0.0,,,,,,,,,,,0.0,,,
CC(=O)Nc1cc2c(nc1C)nc(C)n2Cc1ccc(Br)cc1,CID646795,0.0,,,,,,,,0.0,,0.0,,,,0.0,,0.0
N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2,CID2197678,,,,,,,,,,,,,,,0.0,,
c1cncc(C(c2nnnn2C2CCCC2)N2CCCC2)c1,CID644790,,,,,,,0.0,,,,,,,,,,
O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,CID644792,,0.0,,0.0,,,,0.0,,,0.0,,,,,0.0,
COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1,CID644793,0.0,0.0,0.0,,,,,,0.0,0.0,0.0,0.0,,0.0,,,0.0
CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,CID2998374,0.0,,,,0.0,0.0,,,,,,,,,,,
Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1,CID644797,0.0,,,,0.0,,0.0,,,,,0.0,,0.0,,,
Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1,CID2998371,,,,,,,,0.0,,,,0.0,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C/NNC(=O)COc1ccccc1[N+](=O)[O-],CID12005691,,,,,,,,,,,,,,0.0,,,
O=C(CCn1c(=O)sc2ccccc21)NC1=NCCS1,CID767827,,0.0,,,0.0,,0.0,,0.0,0.0,,,,,,0.0,
Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccccc1,CID767824,,,,,,,,,,,,,,,0.0,,
O=C1Nc2ccccc2C12Nc1ccccc1S2,CID332978,,,,,0.0,,0.0,,,,,,0.0,,,,
c1nc(NC2CCCCC2)c2[nH]cnc2n1,CID658219,0.0,,,,,,,,,0.0,,,,0.0,,,
Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1,CID3193537,,,,,,,,,,,,,,0.0,,,
Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)N3CCOCC3)c12,CID2999639,0.0,,0.0,,,,0.0,,,,,,,,,0.0,0.0
Cc1cc(NC(=O)CC2CCCC2)n(-c2nc3ccccc3[nH]2)n1,CID2999638,0.0,,,,,,,0.0,,,,0.0,,,,,
O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,CID647448,,,,,0.0,,,,,,0.0,,,,,0.0,
Cc1cc(C)nc(N2CCCC(C(=O)NC(C)CCc3ccco3)C2)n1,CID647445,,,,,,0.0,,0.0,,,,,,,,,
Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c(C)n1-c1ccc(F)cc1,CID2999633,0.0,0.0,0.0,,,,,,,,,,,,0.0,,
Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C,CID2999634,0.0,0.0,,0.0,0.0,,0.0,,,,0.0,,,,,,
Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccco2)C1,CID2999637,,,,,,,0.0,,0.0,0.0,,,,,,,
CC(c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C,CID2999636,,,,,,,0.0,,,,,,,,,,
c1ccc2c(CCNC3=NCCC3)c[nH]c2c1,CID2123296,,,,0.0,,0.0,0.0,,,,,0.0,,,,,
Cc1nc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc2n1C,CID659505,,0.0,,,,,,,,,,,,,,,
CCOc1ccc(N2C(=O)/C(=C\NNc3nc(C)cc(C)n3)c3ccccc3C2=O)cc1,CID5680495,,,,,,,,,,,,,,0.0,,,
N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,CID4122240,,,,,0.0,,,,,,,,,,,0.0,
O=c1oc2ccccc2cc1NCc1ccccc1O,CID4122242,,,,,0.0,,,,,,,,,,0.0,0.0,
Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1,CID850573,,,,,,,,,,,,,,0.0,,,
O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2,CID976642,,,0.0,,,,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,
COc1ccc(/C=C/S(=O)(=O)NCc2ccccc2)cc1OC,CID1484615,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)c1ccc2nc(NC(=O)CCc3ccccc3)sc2c1,CID1108313,,,,,,0.0,,,,,,,,,,,
O=C(O)C1C2C=CC3(CN(C/C=C/c4ccccc4)C(=O)C13)O2,CID5310814,,,,,,,,0.0,,,,,,,,,
O=C(COc1ccc2ccccc2c1)c1ccccc1,CID794136,,,,,,0.0,,,,,,,,,,,
O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccco1,CID5310192,,,,0.0,,,,,,,,,0.0,,,,
CC(NC(=O)C1CCCCC1)C(c1cccs1)N1CCN(C)CC1,CID5310190,,,0.0,,,,,0.0,,,,,,,,,
Cn1c(C(=O)OC(C(=O)NC2CCCC2)c2ccncc2)cc2sccc21,CID650026,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
O=C(NC1CCCC1)c1cccnc1N1CCCCCC1,CID650023,,0.0,,,,0.0,,,,,0.0,,,,,0.0,
CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC1C,CID650021,,,,0.0,,,,,,,,,,,,,
CCOC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1-c1ccccc1,CID1489433,,,,,,,,,,,,,,,0.0,,
O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21,CID701067,,,,,0.0,,,,0.0,,,,,0.0,0.0,,
Cc1ccc(S(=O)(=O)c2nc(NCCCn3ccnc3)sc2Cl)cc1,CID2998913,,,,,,,,,0.0,,,,,,,,0.0
CC(NC(=O)COc1ccccc1)C(c1ccccc1)N1CCN(C)CC1,CID2998912,,0.0,,,,,,,,,,,,,,,0.0
Cc1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)o1,CID2998911,0.0,,,0.0,,,,0.0,,0.0,,,0.0,,,,
O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1,CID2998915,0.0,,,0.0,,,,,,,,,,,,0.0,0.0
CCCN(CCC)c1nc(C)cc(C(C#N)c2nc3ccccc3o2)n1,CID2998914,,0.0,,,,,,0.0,,,,0.0,,,,,0.0
COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc21,CID2998919,,,,,,,0.0,0.0,0.0,,0.0,,,,0.0,,
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC,CID2998918,,,,,,,,,,,,0.0,,,0.0,,
CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O,CID1448509,,,,,,,,,,,0.0,,,,,,
O=C(CCNC(=O)c1ccc(Br)o1)NC1CCCC1,CID3238271,,,,,,,,,0.0,,0.0,,,,,0.0,
O=C(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1,CID1080831,,,,,,0.0,,,0.0,,,,,0.0,,,
O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccnc1,CID3238278,0.0,,,,,,,0.0,,,,,0.0,,,,
O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,CID653999,,,,,,,0.0,,,,,,,,,0.0,
Nc1nc2ccc(N3CCOCC3)cc2s1,CID937197,,0.0,,0.0,,,,0.0,,,,,0.0,,,0.0,
O=C(O)C1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,CID2956138,,,,,,,,,,,,,,,,0.0,
CCn1c(=O)cc(OCC(=O)Nc2nc(C)cs2)c2ccccc21,CID5309696,0.0,,,0.0,,,,,,,,,0.0,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc3snnc3c2)CC1,CID5309694,,,,,,,0.0,0.0,,,,,0.0,,,,
CC(C(=O)NCc1ccco1)n1nc(-c2ccccc2)c2cc(Cl)ccc21,CID5309691,0.0,,,,,0.0,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCCC2)NCCN1CCOCC1,CID5309690,,,,,,,,0.0,,,,,,,,,
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,CID5309699,,,,0.0,,,,0.0,,,,,,,,,
Cc1ccc(CCN2CC(C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1,CID5309698,,,0.0,,,,,0.0,,,0.0,,0.0,,,,
Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl,CID948075,,,,,,,,,,,,,,0.0,,,
CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1,CID2869827,,,,,,,,,,,,,,0.0,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O,CID2094474,,,,,,,,,,,0.0,,,,,,
N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1NC(=O)c1ccccc1,CID9579595,,,,,,,,,,,0.0,,,,,,
COc1cc(/C=N/n2nnnc2N)ccc1OCc1ccc(F)cc1,CID876094,,0.0,0.0,,,,,,,,,,,,,,
O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1,CID876095,0.0,,,,,,0.0,,,,1.0,,,,,0.0,
Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1,CID2916003,,,,,,,,,0.0,,0.0,,,,,,
C=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O,CID880049,,,,,,,,,,,,0.0,,,,,
Cn1c(SCC(=O)N2CCCC2=O)nc2ccccc21,CID5005471,,,,,,,,,,,,,,,0.0,,
O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1)c1ccco1,CID3152750,,,,,,0.0,,,,,,,,,0.0,,
[O-][n+]1onc2c1C(N1CCOCC1)CCC2N1CCOCC1,CID657596,,,0.0,,,,,0.0,,,,,,,,,
O=C(NCc1cccs1)c1csc2ccccc12,CID1247020,,,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,
O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1,CID3236424,,,,,,,,,,,,,0.0,,,,
Cc1ccc(C(=O)O/N=C(\N)c2nonc2N)cc1,CID2849198,,,,,,,,,,,,,,,0.0,,
CCN(CC)c1cc2nc(C)n(Cc3ccccc3)c(=O)c2cc1NC(=O)C1CC1,CID1454595,,,,,,,,,,,0.0,0.0,,,,,
O=C(Nc1ccc(OCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1,CID2269051,,,,,,0.0,,,,,,,,,,,
CC1(C)S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O,CID1536281,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)N1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,CID5307098,0.0,,,0.0,,,,0.0,,,,,,,,,
Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCN1CCCC1,CID5307095,0.0,0.0,,,,,,,,,,,,,,,
O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1,CID1643486,,,,,,,,,,,,,,,0.0,,
O=C(CSCCNS(=O)(=O)c1ccccc1)Nc1ccccc1,CID2882384,,,,,0.0,,0.0,,0.0,,0.0,,,,,,0.0
Cc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccccc1,CID2299954,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,0.0,,
CCOc1ccc(-n2c(=S)sc3c(=O)nc(SCC(=O)NCc4ccco4)[nH]c32)cc1,CID3237776,,,,,0.0,0.0,,,0.0,,,,,,,,
CCn1cc(C(=O)N(CCCN2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21,CID3237778,0.0,,,,,,,,,,0.0,,,,,0.0,0.0
CCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC,CID3237779,0.0,,,,,,,,,,,,,,,,0.0
COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1,CID2970934,,,,,,,,,0.0,,,,,,,,0.0
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1,CID3135182,,,,,,,,,,,,,,0.0,,,
O=C(CNC(=O)c1ccco1)NCCCc1ccccc1,CID2524355,,,,0.0,,,,,,,,,0.0,0.0,,,
CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1,CID2963439,,,,,0.0,,,,,,,,0.0,,,,
Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccccc2)n1,CID5214851,0.0,,,0.0,,,0.0,,,,0.0,,,,,,
Cc1cc(C(=O)NCc2cccs2)n(-c2ccccc2)n1,CID5214853,0.0,0.0,,,,0.0,,0.0,,,,,,,,0.0,
O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1,CID2962345,0.0,,,,0.0,,0.0,,0.0,,,0.0,,,,,0.0
Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,CID2112496,0.0,,,,0.0,,,0.0,,,0.0,,,,0.0,,
CC(=O)CC1OC(=O)C(Br)=C1NCc1ccccc1,CID561049,0.0,,,,,,,,,,,,,,,0.0,
O=S(=O)(NCCCc1ccccc1)c1cccc2nsnc12,CID1714727,,,,,,,,,,,,,,,0.0,,
Cc1cc(CN2C(=O)c3ccccc3C2=O)on1,CID789333,,,,,,,,0.0,,,,,0.0,,0.0,,
O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,CID657502,0.0,,,,,,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)COC(=O)C2CCCCC2)cc1,CID2362114,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1,CID4429361,0.0,0.0,,,,,0.0,,,,,,0.0,,,,
O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,CID649882,,,,,,,,,,,,,0.0,,,,0.0
Cc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)no1,CID656360,0.0,,,,0.0,,0.0,,,,,,,,,0.0,0.0
O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1093756,0.0,,,,,,,,0.0,,,,,,,,
CC(C(=O)NCC1(c2ccccc2)CCCC1)N1CCOCC1,CID649885,,,,0.0,,,,0.0,0.0,,,,,,,,
CC(C)(C)c1nnc2sc(SCC(=O)c3cccs3)nn2c1=O,CID2116807,,,,,0.0,,,,0.0,,,,,,,,
Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N,CID2572768,,0.0,,,,,,,0.0,,,,,,,,0.0
N#Cc1c(N)sc(=S)c2c1CCCCC2,CID659347,,,0.0,,,,,,,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1,CID1293262,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
COc1ccc2cc(-c3[nH]ncc3CN3CCCN(c4ccccc4)CC3)ccc2c1,CID16191543,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1,CID1201985,0.0,,,,,0.0,0.0,,,,,,,,,,0.0
N#Cc1cc2c(nc1SCc1ccccc1)CCCCC2,CID911886,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,CID2093102,,,,,,,,,,,,,,0.0,,,
Cc1cc(Cl)ccc1OCC(=O)Nn1c(C)ccc1C,CID715636,0.0,0.0,,0.0,,,,,,0.0,,,,,,0.0,
O=C1CC(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1,CID2943200,,,,0.0,0.0,,,0.0,,0.0,,,,,,,
c1ccc(CCCc2nc(-c3ccccn3)no2)cc1,CID752286,0.0,0.0,,,,,,,,,,,0.0,,,0.0,
O=C(CCn1nnc2ccccc21)NNC(=O)C1CCCCC1,CID863092,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc2ccccc12,CID2881635,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1,CID5293633,,,,,,,,,,,,,,,0.0,,
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C(C)(C)C)cc1,CID5096639,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1,CID2970168,0.0,,,,0.0,,,,,,,,,,,,
COc1ccc(OC)c(C(O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1,CID660701,,,,,0.0,,,,,,,,,,,,
CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1,CID1476642,,,,,,,,,,,,,,0.0,,,
Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,CID660704,,0.0,,,,0.0,,,0.0,,0.0,,,,,0.0,0.0
O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1,CID660706,,,,,,,,,,,,,0.0,,,,0.0
N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1,CID2200182,,,0.0,,0.0,,,,,,,,,,,,
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCS1,CID654072,,0.0,,0.0,,,0.0,0.0,0.0,,,,,,,0.0,
O=C1N=C(N2CCOCC2)SC1=C1CCCCC1,CID885431,0.0,,,,0.0,,,,,,,,0.0,,,,
C=CCN1C(=O)/C(=C\c2cccc(OCc3cccc4ccccc34)c2)SC1=S,CID2272067,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2cc3ccccc3o2)o1,CID1979947,,,,,,,,,,,,,,0.0,,,
c1ccc2cc(-c3cc4ccccn4c3)ccc2c1,CID1358093,,,,,,0.0,,,,,,,,,,,
CC1(C)CC(=O)c2cnc(NC(=O)C3CCCC3)nc2C1,CID743130,,,,0.0,,,,0.0,,,,,0.0,,,,0.0
Cc1ccc(C(=O)NCCN2Cc3ccccc3C2=O)cc1,CID708759,,,,,,0.0,,,,,,,,,,,
O=C(c1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,CID712514,,,,,,,,,,,0.0,,,,,,
CN1C(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(C)C1=O,CID5310667,,0.0,,0.0,,,,,,,,,,,,,
Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,CID2201239,,0.0,,0.0,0.0,,,0.0,,,,,0.0,,,0.0,
COc1ccccc1OCCCn1cc(C(=O)C2CC2)c2ccccc21,CID2201238,,,,,,,,,,,,,,0.0,,,
Cc1cccc(C)c1NC(=O)Cn1nnnc1N,CID882743,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1,CID2945459,,,,0.0,,,,0.0,,,0.0,,,,,0.0,
Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccco1,CID662709,0.0,,,,0.0,0.0,0.0,,,,0.0,,,,,0.0,0.0
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,CID4095030,,,,,,,,,,,,,,,0.0,,
CC(C)COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,CID1153963,,,,,,,,,,,,,,,0.0,,
O=C1CC(c2ccc([N+](=O)[O-])cc2)=NN1,CID609542,,,,,,0.0,,,,,,,,,,,
Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F,CID2533086,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccs1,CID1363967,,,,,,0.0,,,,,,,,,,,
CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)s1,CID655335,,,,,0.0,,,,,,,,,,,,
Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1,CID2998096,,0.0,,,0.0,,,,,,0.0,,,,,,
N#Cc1c2c(c(NCCN3CCOCC3)n3c1nc1ccccc13)CCCC2,CID646285,,,,,,,,0.0,,,,,0.0,,,,
COc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1,CID650550,0.0,,,,0.0,,,0.0,,,0.0,,,0.0,,,
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1,CID2271342,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(COc2ccc(C)cc2)NC(=O)NC1c1cc(C)ccc1C,CID2983536,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)CC(C)N2CCOCC2)c(S(=O)(=O)CC(C)N2CCOCC2)c1,CID2910161,,,,,0.0,,,,,,,,,,,,
C=CCN1C(=O)NC(=O)/C(=C/C=C/c2ccccc2)C1=O,CID2293360,,,,,,,,,,,,,,0.0,,,
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc12,CID3239488,,,0.0,0.0,0.0,,,0.0,,0.0,,,,,,,0.0
O=C(NC1CCCCC1NC(=O)c1cccs1)c1cccs1,CID2912925,,,,,0.0,,0.0,,,,,,,,,,0.0
O=C(N/N=C/c1ccncc1)NC1CCCCC1,CID2407544,,,,,,,,,,,,,,0.0,,,
CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,CID1448074,,,,,,,,,,,,,,,0.0,,
CCCn1c(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n[nH]c1=O,CID2576419,,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,
Cc1cc(Oc2ccccc2)nc(=S)[nH]1,CID977059,,,,,,,,,,,,,,,0.0,,
Cn1cc(SCC(=O)Nc2nc3ccccc3s2)c2ccccc21,CID3236931,,,,,0.0,,0.0,,,0.0,,,,,,,
CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2,CID2968841,,,0.0,,0.0,,,,,0.0,0.0,,0.0,,,,
COc1ccc(OC)c(NC(=O)C2CC(=O)N3NC=NC3=N2)c1,CID5740917,,,,0.0,,,,,,,,,,,,,
Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O,CID1289627,,,0.0,,,,0.0,,,0.0,,,0.0,,0.0,0.0,0.0
O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1,CID3236933,0.0,0.0,,,,,0.0,,,,,,0.0,,,,
CN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1,CID2191385,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCCCC2)CC1,CID4099103,,,,,,,,,,,,,,0.0,,,
CCOC(=O)/C=C1\SCC(=O)N1CCOc1cccc(Br)c1,CID5742519,,,,,,,,,,,,,,,,,0.0
CCC1=C/C(=C(\Cc2ccc3ccccc3n2)NO)C(=O)C=C1O,CID5742518,,,,,,,,0.0,,,,,0.0,,,,
O=C(c1cc2ccccn2n1)N1CCN(c2ccccn2)CC1,CID5309361,,,0.0,,,,,0.0,,0.0,,,0.0,,,,
O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,CID735886,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1,CID5742510,,,,,,0.0,,,,,,,,,0.0,,
COc1ccccc1N1CC(C(=O)OC(C)C(=O)N2CCCc3ccccc32)CC1=O,CID2997956,,,,,0.0,,0.0,,0.0,,,,,,,,
COc1ccc(C(CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCCC2)cc1,CID2997950,0.0,,,,,,,0.0,,,,0.0,,,0.0,,0.0
O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,CID1250695,,0.0,,0.0,,,,0.0,,,0.0,,0.0,0.0,,,
CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O,CID646615,,,0.0,,,,,,,0.0,,,0.0,,,,
CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)o1,CID646612,,,0.0,,,,0.0,,,,,,,,,,
O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCc2ccccc2C1,CID2998429,,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C,CID2108892,,,,,,,,,,,,,,0.0,0.0,,
O=C(COc1ccccc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccccc2)c1,CID3420836,,,,,,,,,,,,0.0,,,,,
O=C(NC(=O)c1ccccc1)NC1(C(F)(F)F)OCCO1,CID888645,,,,0.0,,,,,,,,,,,,,
CC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1,CID3241261,0.0,,,,,,,0.0,,,,,,,,,
O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1,CID2562186,,,,0.0,,0.0,,,,,,,0.0,,,0.0,
CCOC(=O)N1CCN(C(=O)CC(C(=O)N2CCc3ccccc32)n2ccnc2)CC1,CID3241264,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21,CID2570486,,,,,0.0,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,
Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1sccc1C#N,CID2570484,,,,0.0,0.0,,0.0,,,,,,,0.0,,,
CC(=O)N1N=C(c2ccncc2)OC12CCCCCC2,CID600088,,,,,,,,,,0.0,,,,,,,
CCc1ccc2c(c1)=C(NNc1nc(-c3ccccc3)cs1)C(=O)N=2,CID5416427,,,,,,0.0,,,,,,,,,,,
O=C(CSCc1ccccc1)NC1CCSC1=O,CID2939965,,,0.0,,,,,,,0.0,0.0,,,,,,
COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccccc2)C1=O,CID1913927,,,,,,,,,,,,,,,0.0,,
CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1,CID649782,,,,0.0,0.0,,,,,0.0,,,,,,,
CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2561079,,,,,0.0,,,,0.0,,0.0,,,,,0.0,
O=C1NC(c2ccncc2)Nc2ccccc21,CID649783,,,,,,,0.0,,,,0.0,,,0.0,,,
COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2,CID665278,,,,,,0.0,,,,,,,0.0,,,,
c1ccc(-c2nc3cc(Oc4ccc5oc(-c6ccccn6)nc5c4)ccc3o2)nc1,CID3238122,0.0,,0.0,,,,,,,,0.0,,0.0,,,,
Cc1c(C(=O)Nc2ccon2)cnn1C,CID831989,,,,,,,,,,,,,,,0.0,,
CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1,CID1517919,,,,,0.0,,,,,,,,0.0,,,,
O=C(NCc1ccc(N2CCCC2=O)cc1)NC1CCCCC1,CID934374,0.0,0.0,,0.0,,,,,,,0.0,0.0,,,,,0.0
CC1=NC=C(CO)/C(=C/NNC(=S)Nc2ccc(F)cc2)C1=O,CID6217763,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-n2[nH]cc3c(=O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc2-3)cc1,CID2153104,0.0,,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0
COc1ccc(-c2noc(CCC(=O)NCCN(C)Cc3ccccc3)n2)cc1,CID3243451,,0.0,0.0,,,,,,,,,,,,,,0.0
NC(=O)C1CCN(CC(=O)Nc2ccccn2)CC1,CID2917692,,,,0.0,,,,,,,,,,,,,
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,CID2315,0.0,,,,0.0,,,,,,,,,,,,
CC(=O)Nc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1,CID693499,,,,,,,,,,,,,,0.0,,,
Cn1nc(CC(=O)Nc2ccc3c(c2)CCC3)c2ccccc2c1=O,CID652384,,,,0.0,0.0,,,,,0.0,0.0,,,,,,
O=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1,CID652387,0.0,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,,
c1csc(CNc2nc3ccccc3n2CCN2CCOCC2)c1,CID652383,,,0.0,,0.0,0.0,,,,0.0,0.0,,0.0,,,,
O=C(Nn1c(C2CC2)nc2ccccc2c1=O)c1ccco1,CID652388,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c2cc(F)ccc2n1,CID664001,,,,0.0,,,,0.0,,,,,,,,,
CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,CID12005339,,,,,,,,,,,,,,,0.0,,
COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1,CID1313964,,,,,,,,,0.0,,,,,,,,
O=C(NN=C1CCCCCCC1)C(=O)NC1CCCCC1,CID3113985,,,,,,0.0,,,,,,,,,,,
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cccs1,CID5344692,,,,,,0.0,,,,,,,,,,,
c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1,CID1267511,,0.0,,,,,,,,0.0,,,,,,,0.0
COc1ccc(C)cc1Nc1nc(-c2c[nH]c3ccccc23)cs1,CID2443325,,,,,,,,,,,,,,0.0,,,
Nc1nc2ccccc2n1CCN1CCCC1,CID745063,,,0.0,0.0,,,,0.0,,,,,0.0,,0.0,0.0,
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,CID2228005,,,,0.0,,,0.0,,0.0,,,,,,,,0.0
O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(c2ccccc2)CC1,CID2228001,,,,,,0.0,,,,,0.0,0.0,,,,,
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCc2ccccc21,CID2997548,,,0.0,,,,0.0,,,0.0,,,,,,,0.0
CCC(C)NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,CID4050103,,,,,,,,,,,,,,0.0,,,
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1,CID2997545,,,0.0,,0.0,,,,0.0,,0.0,,0.0,,,,
CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1,CID2937784,,,,,0.0,,0.0,0.0,,,0.0,,0.0,,,,0.0
Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,CID2353062,,0.0,,,,,,0.0,,,,,,,,0.0,0.0
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID655655,0.0,0.0,,,0.0,,,,,0.0,,,,0.0,,0.0,
COc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1,CID655652,,,,,,,0.0,,,,,,,,,,
COc1ccc2cc(C(c3nnnn3C3CCCCC3)N3CCCCCC3)c3nnnn3c2c1,CID655651,,,,,,,,,,,0.0,,,,,,
Cn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,CID3242938,,,,,,,,,,,,,,,0.0,,
COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc5c(c4)OCCO5)cc23)c1,CID3242931,0.0,,,,0.0,,,0.0,,,0.0,,,,,,
O=C(NCc1ccco1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,CID3242937,,,0.0,,,,,,,,,,,,,,0.0
CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1,CID3242935,0.0,,,0.0,,,,,0.0,,,,,,,,
O=C(CCC1COc2ccccc2O1)N1CCCC1,CID2965119,,,0.0,,,,0.0,,0.0,,0.0,,0.0,,,,
Cc1cc(NC(=O)CCC2COc3ccccc3O2)no1,CID2965113,,,,0.0,,,0.0,,,0.0,,0.0,0.0,,,0.0,0.0
Cc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1,CID2965114,,0.0,0.0,,,,,,,0.0,,,0.0,,0.0,,0.0
CC1CCCCN1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,CID5308448,,,,,,,0.0,,,0.0,,,,,,,
CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccn1)C2=O,CID2998673,,0.0,,,,0.0,0.0,,,,,,,,,,0.0
c1ccc(CCNc2ccc3nncn3n2)cc1,CID5308442,,0.0,,,,,,,,0.0,0.0,,,,,,
O=C(/C=C/Nc1ccccc1Br)c1ccccn1,CID2260658,,,,,,,,,0.0,,0.0,0.0,,,,,0.0
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)C2/C=C/c2ccccc2)cc1,CID5346692,,,,,,0.0,,,,,,,,,,,
Cc1ccc(N(CC(=O)N2CCc3ccccc32)C2=NC(=O)CS2)cc1,CID2095664,0.0,,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0
Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1,CID2998892,,,0.0,,,,0.0,,,,,,,,,,
Cc1nccn1CC(O)Cn1c2ccccc2c2ccccc21,CID2855699,,,,,,,,,,0.0,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1,CID2952399,,,,0.0,,,,,,,,,,,,,
CC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1,CID2952393,,,0.0,,,,0.0,,0.0,,0.0,,,,,,
O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCOCC1,CID2952392,0.0,,,,,,0.0,,,,,,,,,0.0,
O=C(CS(=O)(=O)Cc1ccccc1)NCC1CCCO1,CID2952397,,,,,,,,,,,,0.0,,,,0.0,
O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1ccccc1-2,CID1300461,,,,,0.0,,0.0,,,,,,,,,,
COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC3(C)OCCCO3)o2)cc1,CID1087297,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(CCNC(=O)c2cccnc2N2CCCC2)cc1OCC,CID2964243,,,,,0.0,,0.0,,0.0,,,,0.0,,0.0,,
Cc1ccc2oc(=O)c3cnn(CC(=O)NCCc4ccsc4)c3c2c1,CID5309712,0.0,,,,,0.0,,0.0,,,,,,,,,0.0
CC1CCCCC1NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,CID5309714,0.0,,,,,,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)NCc1cccnc1,CID5309715,,,,,,,,,,0.0,,,,,,,
CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C,CID893372,,,0.0,,,,,,,,,0.0,0.0,,,,
CC(NC(=O)C(=O)NCC1CCNCC1)c1ccccc1,CID2890820,,,,,,0.0,,,,,,,,,,,
CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccn1,CID1266774,,,0.0,,,,,0.0,,,,0.0,,,,,
Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC2)cc1,CID1089297,,,,,,,0.0,,,,,,,,,,
O=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2,CID762630,,0.0,,0.0,,,,,,0.0,,,0.0,,0.0,0.0,
CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O,CID762635,,,0.0,,,0.0,,0.0,,0.0,,,,,,,0.0
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID2096970,,,,,,,,0.0,,,0.0,,,,,0.0,
CCOc1ccccc1N1C(=S)/C(=C(/[O-])Nc2ccc(C)cc2)[n+]2ccccc21,CID6074830,,,,,,0.0,,,,,,,,,,,
O=C1c2ccccc2C(=O)C1(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1,CID2835703,,,,,,0.0,,,,,,,,,,,
Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,CID976941,,0.0,0.0,0.0,,,,,0.0,,,,,,,,
CCOC(=O)c1cn2nc(N3CCCC3)sc3c(F)c(F)c(F)c(c1=O)c32,CID1046667,0.0,,,,0.0,,,0.0,,0.0,,,,,,,0.0
CC(C)c1ccc(-c2[nH]c(N3CCOCC3)nc(=O)c2C#N)cc1,CID892020,,0.0,,0.0,,,,,,,,,,,,,
COc1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1,CID5348206,,,,,,0.0,,,,,,,,,,,
C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)o3)c2c1=O,CID983895,,,,,0.0,,,,0.0,,,,,0.0,,,
CC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,CID16189079,,,,,,,,,,,,,,0.0,,,
N#CC1=C(N)C(C#N)(C#N)C(c2ccncc2)C2CC3(CC=C12)OCCO3,CID660836,,,0.0,,,,0.0,,,,,,,,,,
COC1(OC)N=C(NC(=O)Nc2ccccc2)C2(C#N)C(c3ccccc3)C12C#N,CID660831,,,0.0,,,,,,,,0.0,,,,,,
CCOC(=O)c1cc(C)n(CCc2cnc[nH]2)c1C,CID660830,,0.0,,0.0,,,,,,,0.0,,,,,,
Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],CID2356673,,,,,,,,,,,,,,,0.0,,
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccn2)c1C,CID5739108,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1ccccn1)C2,CID3242148,,,,,,,,,,,,0.0,0.0,,,,
O=C(c1noc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID3242141,0.0,,,,,,,,,,,,,,,,0.0
c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,CID1234057,0.0,0.0,0.0,,,,0.0,,,,,,,,,,
O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2COC13,CID2966480,,,,,,,,,,,,,,,,,0.0
COc1ccc(N2CCN(C(=O)CSc3nc(=O)c(C)n[nH]3)CC2)cc1,CID651479,,0.0,,0.0,,0.0,,,,,,,0.0,,,,
Cn1cccc1CC(=O)NNC(=O)Nc1cccc(Cl)c1,CID2321543,,,,,,,,,,,,,,,0.0,,
Cc1ccc(OCCc2c(C)n[nH]c2C)cc1C,CID2884690,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1NC(=O)c1ccco1,CID2365360,,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,0.0
Fc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1,CID3814069,,,,,,,,,,0.0,,,,,0.0,,
COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,CID1843055,,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCCCCC3)ccc21,CID3241416,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,,
CCN(CCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,CID3237254,0.0,,,,,,0.0,,,,,,0.0,,0.0,,
O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID4522699,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1N,CID722488,,,,,,0.0,,,,,,,,,,,
O=C(c1cccs1)N1C(=O)c2cccc3cccc1c23,CID2243529,,,,,,,,,,,,,,0.0,,,
O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CID1351222,,,,,,,,,,,,0.0,,,,,
c1ccn2c(Cc3nnc4ccccn34)nnc2c1,CID255202,,0.0,,0.0,,,,,,,,0.0,,,,,
COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)N2CCCCC2)cc1,CID2961131,,,,,,,,,0.0,,,0.0,0.0,,,,
COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC,CID3240166,,,0.0,0.0,,,,,,,,,0.0,,,,
Cc1cc(/C([O-])=C(/C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl,CID16196197,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN3CCOCC3)c2c1C,CID3240169,,,0.0,,0.0,,,,0.0,,,,,,,,
COc1ccc(-n2nc(C(=O)N3CCCCC3)c3ccccc3c2=O)cc1,CID3240168,0.0,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,
O=C(NC1CCCC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CID3236343,0.0,0.0,0.0,0.0,,0.0,,,,,0.0,,0.0,,,,
O=C(NCc1cccs1)c1ccc2c(c1)OCCO2,CID2971361,,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,
Cc1noc(C)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,CID2971368,0.0,,,,0.0,,0.0,0.0,,,,,0.0,,,0.0,0.0
Cc1noc(C)c1COC(=O)CCN1c2ccccc2Sc2ccccc21,CID2122091,0.0,,0.0,,,,,,,,,,,,,0.0,
Cc1cc(C)n2nc(C(=O)Nc3nnc(C4CC4)s3)nc2n1,CID2466243,,,,,,,,,,,0.0,,,,,,
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1,CID2621130,,0.0,0.0,0.0,0.0,,,,,0.0,0.0,0.0,,,0.0,0.0,0.0
Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2Cl)n1,CID1258518,0.0,0.0,,0.0,,,,,,,,,,,0.0,0.0,0.0
CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)CC(C)O1,CID5098531,,,,,,,,,,,0.0,,,,,0.0,
O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1,CID3237037,0.0,0.0,,,,,,,,,,0.0,0.0,,,,0.0
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID1096313,,0.0,,,,,,0.0,,,,,,,,,0.0
Cc1cc(C(=O)NC2=NCCS2)cs1,CID1245366,,,0.0,,,,,,,,,,0.0,,,,
CC12CCC(=O)N1C(C(=O)Nc1cccc3ccccc13)CS2,CID2997748,,,0.0,,,,,,,,,,,0.0,,,
Cc1nonc1CC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,CID16187888,,,,,,,,,,,,,,,0.0,,
c1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12,CID625794,0.0,,0.0,,,,0.0,0.0,,,,,0.0,0.0,,,
Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1,CID3228291,,,,,,0.0,,,,,,,,,,,
Cc1c(C2CC(=O)N(c3ccccc3)C2=O)[nH]n(-c2ccccc2)c1=O,CID660007,0.0,,,0.0,,,0.0,0.0,,,,0.0,,,,,
CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O,CID660000,,,,,,,0.0,0.0,,,0.0,,0.0,,,,
O=S1(=O)CCN2C(Cc3ccc(SC(F)F)cc3)=CSC2=N1,CID2400907,,,,,0.0,,,,,,,0.0,,,,,
COc1ccc(NC(=S)NC(=O)c2csnn2)cc1,CID1475496,,,,,,,,,,,,,,0.0,,,
CN1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1,CID658949,,0.0,0.0,,0.0,,,,,,0.0,,,,,,
O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl,CID3782482,,,,,,,,,,,,,,0.0,,,
O=C(NCCOc1ccccc1)c1cc2ccccc2o1,CID1811002,,,,,,,,0.0,,,,,,,,0.0,
Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4Cc4ccccc4)cc3s2)c(C)c1,CID1811009,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n2nc(CC(=O)NCc3ccccc3Cl)nc2n1,CID3390597,,,,,,,,,,,,,,0.0,,,
O=C1CC(C2CCCO2)C(=O)N1Cc1ccccc1,CID3128935,,,,,,,,,,0.0,,0.0,0.0,,,,
O=C(c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,CID1485570,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(Sc2c(C)nn(-c3ccccc3)c2C)n1,CID665216,0.0,0.0,,0.0,,,,,,,,,0.0,,,0.0,0.0
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CC1,CID2512422,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(CC(O)COCc2ccco2)n1,CID645784,,0.0,0.0,,,0.0,,,,,,,,,,,
O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCC2(CC1)OCCO2,CID3242493,,,,,0.0,,,,,,,,0.0,,,,0.0
CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,CID3239340,,,,0.0,0.0,,,,,,0.0,,,,,,0.0
O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,CID3239345,,,0.0,0.0,0.0,,,0.0,,,0.0,,,,,0.0,
O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O,CID6100492,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N,CID2100664,,0.0,0.0,,,,,,0.0,,,,,,,,
CC1CC(N(C(=O)C2CC2)c2ccccc2)c2ccccc2N1C(=O)C1CC1,CID654476,,,,,,,,,,,,,0.0,,,,
O=c1c2c3c(sc2nc2n1CCCC2)CCC3,CID618745,,,,,,,,,,,,,,,0.0,0.0,
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1ccc(Br)o1,CID2082313,0.0,,,,,,,,,,,,,,,,
Cc1cc(C)nc(N2C(=O)CC(C(=O)O)N=C2NCCc2c[nH]c3ccccc23)n1,CID665211,,,,0.0,,,0.0,,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccncc1,CID2089022,,,,,,,,,,0.0,,,,,,,
CCN(CC)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1,CID5337730,,,,,,0.0,,,,,,,,,,,
O=C(O)C1=CNN2C1=NC(c1cccs1)CC2C(F)(F)F,CID5310781,,,,,,,0.0,,,,,,,,,,
Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1,CID2564250,,,,,0.0,,,,0.0,,,,,,,,
COC(=O)c1ccc(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1,CID2110030,,,,,0.0,0.0,,,,,,,,,0.0,0.0,
NC(=O)c1ccccc1/N=C/c1ccccn1,CID649249,0.0,,,0.0,,,0.0,,,,,0.0,,0.0,,,0.0
O=C(NCc1ccccc1)c1cccnc1N1CCOCC1,CID1441072,,0.0,0.0,,,,,0.0,,0.0,,,0.0,,,,
c1ccc(-c2cccc(-c3ccccn3)n2)nc1,CID70848,,0.0,,0.0,,0.0,0.0,0.0,,,,,0.0,,0.0,,
NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1,CID2141470,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1,CID1307465,,,,,,,,,,,0.0,,,,,,
S=c1[nH]nc(-c2cccs2)n1Cc1ccccc1,CID2383141,,,,,,,,,,,,,,0.0,,,
c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2,CID2998021,,0.0,,,,0.0,,,,,,,0.0,,,0.0,0.0
CC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O,CID2998025,,0.0,,,,,,,,,,,,,,,
CCn1nccc1C(=O)NC1=C(C#N)CCC1,CID841930,,0.0,,,,,,,0.0,,,0.0,,,0.0,,
CCc1ccc(NC2=NC(C(=O)c3ccccc3)CC(=O)N2)cc1,CID2967683,0.0,,,,,,,,,,,,,,,0.0,
Cc1cc2oc(=O)cc(CSc3nc(N)cc(N)n3)c2cc1C(C)C,CID2486640,,,,,,,,,,0.0,,,,,,,
c1ccc(Oc2cccc(CN3CCOCC3)c2)cc1,CID782615,0.0,,,,,,0.0,,,0.0,,0.0,,,,,0.0
O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cn1,CID2085057,,,0.0,,,,,,,,,,,,,0.0,0.0
O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1,CID2358736,,,,,,,,,,,,,,0.0,,,
CC(=O)NC1(c2ccccc2)CCN(c2nc(C)cc(C)n2)CC1,CID654057,0.0,,,0.0,,0.0,,0.0,,,,,0.0,,,,
CC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1,CID654055,,,,,0.0,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1ccc2c(c1)OCO2,CID654053,,,0.0,,,,,,,,,,,,,0.0,
CC1(C)CC(=O)C=C(NCCCN2CCCC2=O)C1,CID654050,0.0,0.0,,0.0,,,0.0,,,,,,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccco2)c1C,CID16195769,,,,,,,,,,,,,,0.0,,,
CC1CCc2nn(CC(=O)NCCC3=CCCCC3)cc2C1,CID5307608,,,,,,,,,,,,,,,,,0.0
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1,CID5307609,,,,,,,,,,0.0,0.0,,,,,0.0,
C/C(N)=C(/C#N)C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,CID5742498,,,,,,0.0,,,,,,,,,,0.0,
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2c(n1/N=C/C1=CC(=O)C(=O)C=C1)Nc1ccccc1N2,CID5389708,,,,,1.0,,,,,,,,,,,,
O=C1CC(c2ccccc2)N2NC(NC(=O)c3cccs3)=NC2=N1,CID5389701,,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(CC(c1ccccc1O)N1CCCCC1)N1CCCCC1,CID2831646,,,,,,,,,,,,,,,0.0,,
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC1,CID2118554,,,,,0.0,,,,,,,,0.0,,0.0,,
Cc1[nH]c(NCC2CCCO2)nc(=O)c1CCC(C)C,CID664068,,,,0.0,,,,,,,,,0.0,,,,
O=C(Nc1ccccc1OC(=O)N1CCOCC1)N1CCOCC1,CID735658,,,,,,,,,,,,0.0,0.0,,0.0,,
O=C(Nc1cccc(OC(=O)N2CCOCC2)c1)N1CCOCC1,CID735659,,,,,,,,,,,,,0.0,,0.0,,
Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21,CID664061,,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,
CNc1ccccc1C(C)(C)c1cc(-c2ccco2)n[nH]1,CID2330618,0.0,,,,,0.0,0.0,,,0.0,,,,,,0.0,
O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID2369118,,,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,,0.0,0.0
O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12,CID3112293,,,,,,0.0,,,,,,,,,,,
O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2,CID2953357,,,,,,,,,0.0,,,,,,,,
NC(=O)c1cc2ccccc2o/c1=N\Cc1ccccc1,CID748833,,,,,,0.0,,,,0.0,,0.0,,,0.0,,
N#Cc1c(NC(=O)CSc2nc(=O)cc(N)[nH]2)sc2c1CCCCCC2,CID2192997,,,,,,,,,0.0,0.0,,,,,,,
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccccn1,CID1179390,,,,,,,,,,,,,,0.0,,,
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1,CID1252412,,0.0,0.0,,,,,,,,,,,,,,
CCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3)c3ccccc3O2)cc1,CID2850244,,,,,,,,,,,,,,,0.0,,
CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1,CID2201479,,,,,,,,,,,0.0,,,,,,
O=c1cc(O)oc2c1c(=O)n(C1CCCCC1)c1ccccc21,CID3791087,,,,,,0.0,,,,,,,,,,,
COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCc1ccco1,CID2110661,,,0.0,0.0,,,,,,,,0.0,,,,,
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12,CID978403,,,,,,,,,,,,,,0.0,,,
CC1(C)C(=O)OC(C(=O)c2ccccc2)C2(CCCCC2)C1=O,CID2914605,,,,,,,,,,,,,,0.0,,,
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,CID1535307,,,,,,,,,,,,,,0.0,,,
Cc1ccc(OCCOC(=O)c2sc(=S)n(C)c2C)cc1,CID1620936,,,,,,,,,,,,,,0.0,,,
CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,CID2233057,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)c1ccc2nc(NC3(C(F)(F)F)N=C4SCCN4C3=O)sc2c1,CID2962157,,,,,0.0,,,,,,,,,,,,
COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CCC(=O)NCc1ccco1,CID648714,,,,,,0.0,,0.0,,,,,,0.0,,,
O=C(OC1CSc2nc3ccccc3n2C1)c1ccco1,CID654961,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
Cc1cccc(C)c1NC(=O)C1(N2CCN(C(=O)c3ccco3)CC2)CCCCC1,CID3239362,,,,0.0,,,,,,,,,,,,,
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C2c3ccccc3-c3ccccc32)CC1,CID2120718,,,0.0,,,0.0,,,0.0,,,,,,,,0.0
C=CCc1cccc2cc(C(=O)NC3=C(C#N)CCC3)c(=O)oc12,CID781375,,,,,,,,,,,,,,0.0,,,
CC(=O)c1ccc(-c2nc3c4ccccc4ccn3c2C(C)=O)o1,CID869474,,,0.0,,,,0.0,,,,,,,0.0,,,
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CC3)cc1,CID1505864,,,,,,,,,,,,,,0.0,0.0,,
O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1,CID119304,,0.0,,,,,0.0,0.0,,,,,,,,,0.0
O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12,CID3811447,,,,,,0.0,,,,,,,,,,,
O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCCC1,CID2237148,0.0,0.0,,,0.0,,0.0,,,,0.0,,,,0.0,0.0,0.0
Cc1c(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,CID652066,,0.0,,,,,,,,0.0,0.0,,,,,,
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCCC1,CID3244621,,,,,,,0.0,,,,,,,,,,
CCOc1ccccc1NC(=O)CCSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl,CID3244622,,0.0,,,0.0,,,,,,,,,,,,
COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/Cc2cccs2)s1,CID1518983,,,,,0.0,,0.0,,,,,,,0.0,,,
O=C(NCC1CCCO1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,CID3243944,,,,,,,0.0,,,,,,,,,,0.0
O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,CID3243945,,,,,,,,0.0,,,,,,,,,0.0
COC(=O)c1cc(=O)n(C2CC2)/c(=N/C2CC2)s1,CID1518984,,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCN(C2CCCCC2)CC1,CID3243948,0.0,,,,,,,0.0,,0.0,,,,,,,0.0
Cc1csc(NC(=O)CNS(=O)(=O)c2cccs2)n1,CID3243949,,,,,0.0,,0.0,,,,,,,,,,
CCCC(=O)C1=C(Nc2ccncc2)CC(C)(C)C(C(=O)OC)C1=O,CID2834720,0.0,,,,,,,0.0,,,0.0,,,,,,0.0
CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2,CID3102829,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)CCC1=O,CID770964,,0.0,,0.0,,,0.0,,,,,,,,0.0,,
COc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,CID2088471,,,,,,,,,0.0,0.0,,,0.0,,,,
CC(=O)c1c(C)[nH]c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,CID2497350,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,,0.0
O=c1oc2ccccc2c2c1ncn2CCN1CCOCC1,CID740269,,,,,,0.0,,,,,0.0,0.0,,,,,
CCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2,CID748057,,,,,,,,,,0.0,,,,,,,
Cc1ccc(SCc2cc(=O)nc(N3CCN(C)CC3)[nH]2)cc1,CID2028463,,,,,,,,,,,0.0,,,,,,
Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1,CID2532000,,,,,,,,,,,0.0,,0.0,,,0.0,
CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21,CID3132975,,,,,,,,,,0.0,,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1,CID5308363,,,,0.0,,,,0.0,,,,,,,,,
O=C(NC1CCCCCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,CID5308366,0.0,,0.0,,,,,,,,,,,,,,
COC(=O)c1ccc(COc2ncnc3c(Cl)cc(Cl)cc23)o1,CID2124705,0.0,,,,,,,,,,,,,,,,
O=C(CCS(=O)NCc1ccccc1)NCc1ccccc1,CID2246003,,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,,
CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,CID3235720,,,,,,,,,,0.0,,,,,,0.0,
CCOc1cccc2cc(C(=O)Nc3nccs3)c(=O)oc12,CID3235723,,,,0.0,,,0.0,0.0,,,,,,,,,
Cc1nonc1NC(=O)OCCN1CCOC1=O,CID3235724,,,0.0,,,,,,,,,,,,,,
O=C(CCS(=O)CCC(=O)NCc1ccccc1)NCc1ccccc1,CID2246004,,,0.0,,,,0.0,,,,,0.0,,,,,
CCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OCC,CID16188445,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1,CID3191172,,,,,,0.0,,,,,,,,,,,
COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1,CID660576,0.0,,,,0.0,,0.0,,0.0,0.0,,,,,,,
COC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1,CID660577,,,,,,,,0.0,,,,0.0,0.0,,,,0.0
CC(=O)C1=C(C)NC(=O)NC1c1ccc(OC2CCCC2)cc1,CID2960141,,,0.0,0.0,,,,0.0,0.0,,,,,,,,
CC1CN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)O1,CID660571,,,0.0,,,,,0.0,,,0.0,,,,0.0,,
C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,CID5769217,,,,0.0,,,,,,,,,0.0,,,,
O=C1c2ccccc2C(=O)N1Cc1ccco1,CID758210,,,,0.0,,,0.0,,0.0,0.0,,,,,,,
O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1,CID3243752,,,,,,,0.0,,,,,,,,,,
COc1ccccc1OCc1ccc(C(=O)N2CCN3CCCC3C2)cc1,CID3242400,,,,,,,,0.0,,,,,,,,,
Cc1ccc(C)c(/N=N/c2nc3ccccc3n2C)c1,CID2849750,,,,,,0.0,,,,,,0.0,,,,,
Cc1csc(NC(=O)C2C3C=CC(O3)C2C(=O)O)n1,CID3155632,,,,,,,,,,,,0.0,,0.0,0.0,,
Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12,CID2319058,,,,,,0.0,,,0.0,,,,,0.0,,,
O=C(CCC1CCCCC1)Nc1nccs1,CID711478,,,,,,,,,,,,,,,0.0,,
CCOC(=O)Cc1nnc(NC(=O)c2ncn[nH]2)s1,CID404519,,0.0,,,,,,,,,,,,,,,
Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C,CID3206665,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)sc2c1,CID6620332,,,,,,,,,,0.0,,,,,,,
c1ccc(-n2nnc3cnccc32)cc1,CID661622,,0.0,,0.0,,,,,,,,,,,0.0,,
O=c1n(Cc2ccccc2)c2cc(Cl)cnc2n1Cc1ccccc1,CID661626,0.0,0.0,,0.0,0.0,,,,,,,,,,,,0.0
CCCN1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1,CID3243173,,,,,,,,0.0,,,,,,,,,
O=c1cc(CO)oc(C(Nc2ccccn2)c2ccsc2)c1O,CID3243179,,0.0,,,0.0,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,CID3236001,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0
O=C(CCCNS(=O)(=O)c1cccc2nsnc12)N1CCCCC1,CID3236005,0.0,,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,
CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1,CID3236007,0.0,,0.0,,,,,0.0,,,0.0,,0.0,,,0.0,
O=C(COc1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,CID2219494,,,,0.0,,,,,0.0,0.0,,,0.0,0.0,,,
S=c1nc(-c2ccccc2)[nH]c2ccccc12,CID838258,,,,,,,,,,,,,,,0.0,,
COC(=O)C1(C)CCc2cc(OC)ccc2C1=O,CID252022,,,,,,,,,,,,,,0.0,,,
CC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1,CID4301358,,,,,,,,,,,,0.0,,,,,
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,CID4030276,,,,,,0.0,,,,,,,,,,,
CCOc1ccc2[nH]cc(C(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2c1,CID3217684,,,,,,,,,0.0,,,,,,,,
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1cccs1,CID851472,,0.0,,,,,0.0,0.0,,,,,,,,,
CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,CID870631,,,,0.0,0.0,,,,,,,,,,,,
O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,CID3205310,,,,,,,,,,,,,,,0.0,,
CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCC3)C1,CID9550700,,,,,,,,,,,0.0,,,,,,
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccco1,CID656000,,,,0.0,0.0,,,,,,,,,,,,
Cc1n[nH]c(=O)nc1NCCN(C)C,CID656005,,0.0,,,,,,,,,,0.0,,,,,
O=C(NC1CC2CCC(C1)N2C(=O)NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2,CID656004,,,0.0,,,,,,0.0,,,,,,,0.0,0.0
COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,CID2911003,,,,,,0.0,,,,,,,,,,,
c1ccc(C2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1,CID1375643,,,,,,0.0,,,,,,,,,,,
CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1,CID1302140,,,,,,,,,0.0,,,,,,,,0.0
Cc1occc1-c1nnc2sc(-c3ccc(-c4ccc(Cl)cc4)o3)nn12,CID2145572,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0,
CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1,CID6202182,,,0.0,,,,,,,,,,,,,,
O=C(c1ccccc1)c1cc[n+]([O-])cc1,CID254875,,,,,,,,,0.0,,,,,,,,
CCN1C(SCC(=O)NCC2CCCO2)=NN/C1=C1\C=Nc2ccccc21,CID5741473,,,,,,,,,,,,,,,,,0.0
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,CID4869671,,,,,,,,,,,,,,0.0,,,
COc1c(C(=O)N2CCCC2)ccc2ccccc12,CID803869,,,,,,,0.0,,0.0,0.0,0.0,,,,,0.0,0.0
O=C(/C(=C\c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)cc1,CID15945204,,,,,,,,,,,,,,,0.0,,
O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCCC1,CID2829642,,,,,,0.0,,,,,,,,,,,
Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,CID3236631,,,,,,,,,,,0.0,,0.0,,,,
O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2,CID2971043,0.0,0.0,,0.0,0.0,,,,,,,0.0,0.0,,,,0.0
C/C(=N\NC(=O)CSc1nnc(C)s1)c1ccc(Cl)cc1,CID948445,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3,CID1371495,,,,,,,,,,0.0,0.0,,,,,,
O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1cccnc1,CID1909684,,,,,,,,,,,,,,,0.0,,
Cc1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,CID3959928,,,,,,,,,,,,,,,0.0,,
Cc1ccnc(-n2sc3ccccc3c2=O)n1,CID2408437,,0.0,,,,,,,,,,,0.0,,,0.0,0.0
COC1=CC=C/C(=C\Nn2c(SC)nnc2-c2ccccc2)C1=O,CID5940455,,0.0,,,,,,,,,,,0.0,,,,
Cc1nn(-c2cc(N3CCOCC3)ccc2N)c(=O)c2ccccc12,CID955836,,,0.0,0.0,,,,,,,,0.0,,,,,
Cc1nn2c3cc(N4CCOCC4)ccc3nc2c2ccccc12,CID955835,,0.0,0.0,,,,,,,,,,,,,0.0,
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O,CID3240461,,,,,,,,0.0,,0.0,,,,,,,
CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1,CID1332474,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2,CID1256896,0.0,,,0.0,,,,,,,,,,,,0.0,
C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccncc1,CID3092794,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=S)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,CID1256891,,,,,,0.0,,,,,,,,,,,
CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N,CID3125001,,,,,,,,,,,,,,,0.0,,
Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C,CID666997,,,,,,0.0,,,0.0,,,,,0.0,,,
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CC1,CID666995,,,0.0,0.0,,,,,,,,,0.0,,,,0.0
O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc2c(c1)OCCO2,CID666990,,,,,,,,0.0,,,,,,,,,
O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID1186382,,,,,,,,,,,0.0,,,,,,
CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N,CID4875518,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)NCc1ccncc1)C1CCCCC1,CID964126,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cnccn1,CID651006,,,0.0,,,,,,,,,,0.0,,,,
CCOC(=O)c1c(NC(=O)CSc2nc(=O)c(C)n[nH]2)sc2c1CCC2,CID651004,0.0,,,0.0,0.0,,0.0,,0.0,,,,,,,,
O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccco1,CID651002,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,0.0,
Cc1nc(=O)cc(CN2CCCCC2)[nH]1,CID5152343,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccco2)CC1,CID1241853,,,,,,,,,0.0,,,,,,,,
CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C)cc1,CID1206494,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1,CID2121276,,,,,,0.0,,0.0,,,,,,0.0,,0.0,
CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCCO)C1,CID2929325,,,,,,0.0,,,,,,,,,,,
O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1,CID1206498,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1nccs1,CID1248731,,0.0,,,0.0,,,,,,0.0,0.0,,,,0.0,0.0
COC(=O)c1oc2c(c1C)C1(CCC2)SCCS1,CID1248737,,,,,,,0.0,,,0.0,,,,,,,
COc1cc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)ncn1,CID5648465,,,,,,,,,,,0.0,,,,,1.0,
Clc1c(-c2nnc3n2CCC3)sc2ccccc12,CID2415229,,,0.0,,0.0,,,,,0.0,,,,,,,0.0
CCn1cc(C(=O)NC2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,CID3243811,,,,,0.0,0.0,,,,,,,,,,,0.0
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc21,CID3241663,0.0,0.0,,,0.0,0.0,,,,,,,,,,0.0,
O=C(COc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1,CID1357308,0.0,,,,,,0.0,,,,,,,,0.0,0.0,0.0
Cc1cc(NC(=O)c2cc3ccccc3o2)cc(C)c1OCC(=O)N1CCOCC1,CID1313539,,,,0.0,,,,,0.0,,,,0.0,,0.0,0.0,
CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O,CID2107430,,,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,
O=C(CSc1nc2ccccc2o1)N1CCN(C(=O)c2ccco2)CC1,CID650358,0.0,0.0,,,,,,,,,,,,,,,
Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1,CID650355,,,0.0,0.0,,,,,,,,,,,,0.0,0.0
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NC1CC1,CID648419,,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,,,,0.0,
O=C(NC1CCCCC1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,CID648415,0.0,,,,,,,,,,,,0.0,,0.0,0.0,
CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCc2ccccc2)C1=S,CID2892550,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21,CID3167769,,,,,,,,,,,0.0,0.0,,,,,
FC(F)(F)c1cc(-c2ccco2)nc(-n2nnc3ccccc32)n1,CID3238760,0.0,,,,0.0,,0.0,,,,,,,,,,
Cc1cccc(N2CCN(CCNC(=O)c3cc4c(s3)CS(=O)(=O)C4)CC2)c1C,CID3238766,,0.0,,,0.0,0.0,,,,,,,0.0,0.0,,0.0,
Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCCC4)C3)c(C)o2)c1,CID3238767,0.0,,0.0,,,0.0,,0.0,,,,,,,,,0.0
O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21,CID2089189,0.0,,0.0,,,,0.0,0.0,,,0.0,,0.0,0.0,,,
c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1,CID972347,,,,0.0,,,0.0,,,,0.0,,,,,,
Cc1c(C(=O)N2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2,CID972346,,0.0,,,,,0.0,0.0,,,,0.0,0.0,,,,
O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1,CID2089180,0.0,,0.0,,,,,,,,,,0.0,,,0.0,0.0
CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2,CID2304338,,0.0,,,,,,,,,,,0.0,,,0.0,
COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC,CID1296537,,0.0,0.0,,,,,,,0.0,,,,,,,0.0
CCOC(=O)c1cnn(CCOC(=O)C2CC2)c1NC(=O)C1CC1,CID3243818,,,,,,,,,,,,,,,0.0,,
O=C(CC1Oc2ccccc2NC1=O)NC1CC1,CID5309167,,,,,,,0.0,,,,0.0,,,,,,
CC1CC(C)CN(C(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)C1,CID5309166,,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cc1cccs1,CID5309163,0.0,0.0,,,,,,0.0,,,,,0.0,,,0.0,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1,CID5309162,,0.0,,,,,0.0,,,,,,,,,0.0,
COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1,CID5309169,,,,,,,,0.0,,,,,,,,0.0,
Cc1ccc(N2CC(C(=O)NCCCn3ccnc3)CC2=O)cc1,CID655200,,0.0,,,,,0.0,,,,,,0.0,,,,
CCCC(=O)Nc1cc(C)c(NC(=O)c2ccncc2)cn1,CID655201,,0.0,,,,,,0.0,,,,,0.0,,,,
N#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2,CID655206,,0.0,,,0.0,,,,,0.0,,0.0,0.0,,,0.0,
CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,CID654159,,,,0.0,,,,,,,,0.0,,,,,
Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21,CID654157,,,,0.0,,,,,,,,0.0,0.0,,,,0.0
O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,CID654154,,0.0,0.0,,,0.0,,,,,,,,,0.0,,
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12,CID2387645,,,,,,,,,,,0.0,,,,,,0.0
CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,CID3239893,,,,,,0.0,,,,,,,,,,,0.0
COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O,CID3239897,,,0.0,,,,,,,0.0,,,,0.0,,0.0,
Nc1nnc(SCC(=O)OCC(=O)c2ccccc2)s1,CID2474469,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccnc2C)CC1,CID16187596,,,,,,,,,,,,,,,0.0,,
COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3cccc(Cl)c3)n2)c1,CID1086372,,,,,,0.0,,,,,,,,,,,
O=C1C=C(c2ccccc2)C(O)(c2ccccc2)C1,CID227383,,,,,,0.0,,,,,,,,,0.0,,
O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O,CID727520,,,,0.0,0.0,,0.0,,,,,,,,,,
Cc1cccc(C)c1NC(=O)CCCSc1nnnn1C,CID2124490,,0.0,,,0.0,0.0,0.0,0.0,,,,,,,,0.0,
CC(=O)C1C(c2cccc(Oc3ccccc3)c2)NC(=O)NC1(O)C(F)(F)F,CID3243028,,,,,,,,,,,,,,0.0,,,0.0
N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2,CID663252,,0.0,0.0,0.0,,,,0.0,,0.0,,0.0,,,,0.0,
c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccs2)c1,CID663255,,0.0,,,0.0,0.0,,,0.0,0.0,,,,,,,
CC1=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)N(c2ccccc2)N1,CID5524676,,,,,,0.0,,,,,,,,,,,
O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,CID902249,,,,,,,,,,,,0.0,,,,,
COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)cc1OC,CID984502,,,,,,,,,,,,,,,0.0,,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21,CID3236093,,,,,,,0.0,,0.0,,0.0,,,,,,0.0
CN1C(=O)/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc21,CID5347375,,,,,,0.0,,,,,,,,,,,
CC12CC(NC(=O)N1c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)c1ccccc1O2,CID3242217,0.0,,0.0,,,0.0,,,,,,,,,,,
Cc1c(Cl)ccc2c(C(N)=O)cc(-c3ccccn3)nc12,CID2220966,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1,CID1267917,,,,0.0,0.0,,,,,,,,,0.0,,,
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCN(C)CC1,CID1267916,,,0.0,,0.0,,,0.0,,,,,0.0,,,,
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)cc1,CID2815063,0.0,0.0,0.0,,,,,,,,,,0.0,,,,
Cc1c(C(=O)N2CCCC2)nnn1-c1nonc1N,CID551154,0.0,,,,,,,,,,,,,,,0.0,
O=C(CSc1nc2ccccc2s1)Nn1cnnc1,CID660553,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,,,
O=C(Nc1ccccc1)N(CCc1ccncc1)C1CCCCC1,CID4399352,0.0,0.0,,,,,,0.0,,,,,,,,,0.0
CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,CID3943100,,,,,,,,,,,,,,0.0,,,
O=C(NCCCn1ccnc1)c1ccncc1,CID2933136,,0.0,0.0,0.0,,,0.0,,0.0,,,0.0,,,,,
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1,CID16194565,,,,,,,,,,,,,,0.0,,,
COc1cc(C(=O)NC2=NCCS2)ccc1OCc1c(C)noc1C,CID2090182,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0,
N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccsc1,CID650810,,,,,0.0,,0.0,,0.0,,,,,,,,
CCn1c(-c2cccnc2)n[nH]c1=S,CID758271,,,,,,,,,,,,0.0,,,,,
CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc(C)c1C,CID1589630,,,,,0.0,,,,0.0,,0.0,,,,,,
Cc1cc2nnc(SC3CCOC3=O)n2c2ccccc12,CID2999179,,,,,,,0.0,0.0,,,,,,,,0.0,0.0
CC(Cc1cccs1)NC(=O)NC1CCCCC1,CID2999174,,,,0.0,0.0,0.0,0.0,0.0,,,,,,,,,
COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1,CID2999173,,,0.0,0.0,,,0.0,0.0,,,,,,,,,0.0
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCC2,CID3243164,,0.0,,,0.0,,,,,,,,,,,,
Cc1c(NC(=O)CSc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C,CID2264841,,,,,,,,,0.0,0.0,0.0,,,0.0,,,
c1ccc(-n2ncc(-c3nn[nH]n3)n2)cc1,CID706621,,,,,,,,,,,,,0.0,,,,
O=C(CN1CCOCC1)Nc1ncc(Cc2ccccc2Cl)s1,CID1090745,,,,,,,,,,,,0.0,,,,,
Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)c1,CID1299857,,,,,,0.0,,,,,,,,,,,
O=C(O)C1CC(=O)n2c(nc3ccccc32)S1,CID659222,,,,,,,,,,,0.0,,,,,,
Cc1cc(=O)oc(C)c1C(=O)NC1CCCCNC1=O,CID659220,,,0.0,,0.0,,0.0,0.0,,,,,,,,,
O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1,CID3241043,,,,,0.0,0.0,,0.0,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3241040,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCOCC4)cc3C2=O)cc1C,CID1041736,,,,,,,,,0.0,,,,,0.0,,,
COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C,CID2896625,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N1CCN(C(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,CID3243053,0.0,,,,0.0,,,0.0,,,,,0.0,,,,0.0
COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccncc3)C2=O)cc1,CID1576475,,,,,,,,,,,,,,0.0,,,
[O-][n+]1onc2c3cc(-c4ccccc4)nnc3ccc21,CID6401684,,,,,,0.0,,,,,,,,,,,
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCCC3)cc2)cc1,CID1008120,,,,,,,,,,,,,,0.0,,,
C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1,CID2973742,,,,,,,,,,,,0.0,0.0,,,,
CNc1nc(NC)nc(-n2c(C(F)(F)F)nc3ccccc32)n1,CID879246,,,,,,,0.0,,,,,,,,,,
c1ccc(CN2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1,CID1191881,,,,,,,,,,,0.0,,,0.0,,,
O=C(Nc1cccnc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,CID1258926,0.0,0.0,,,0.0,,,,,,,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc21,CID989841,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(Cl)c2C)nc1,CID992744,,,,,,,,,,,,,,0.0,,,
CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1,CID2925603,,,,,,,,,,,,,,,0.0,,
N#CC(C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1,CID662959,0.0,,,,,0.0,0.0,,,,0.0,,,,,,
C=CCn1c(Cc2cccc3ccccc23)n[nH]c1=S,CID701502,,,,,,,,,,,,,,,0.0,,
CN(C)CCNC(=O)Cn1nc(C(F)F)cc1C1CC1,CID891733,0.0,,,0.0,,,,,,,,,,,,,
O=C(CN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2)NCc1cccs1,CID3228405,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCN(C)CC3)c(=O)c2c1,CID730822,,,,,,,,,0.0,,,0.0,,,,,0.0
Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1,CID730820,,,,,,,,,0.0,,,,,,,,
CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1,CID990958,,,,,,,,,,,,,,,0.0,,
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1OC,CID2942489,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1,CID975205,,,0.0,,,,,,,,,,,0.0,,,
CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1,CID5091626,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1,CID3821705,,,,,,,,,,,,,,0.0,,,
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1,CID990951,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21,CID2927717,,,,,,,0.0,,0.0,,,,0.0,,,,
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1,CID2771419,,,,,,,,,,,,,,,0.0,,
O=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21,CID2928973,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1,CID2126008,,0.0,0.0,,0.0,,,,,0.0,,,,,,0.0,
Cc1ccc(C(O)(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1,CID1899803,,,,,,,,,,,,,,0.0,,,
CC(C)(C)c1nc(CN2CCCCC2)cc(CN2CCCCC2)c1O,CID744953,,,0.0,,,,,,0.0,,0.0,,,,,,0.0
O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cc1cccs1,CID3202885,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1ccccn1,CID889116,,0.0,,0.0,,,0.0,0.0,,,,0.0,,0.0,,,
CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,CID1013698,0.0,0.0,,0.0,,0.0,,,0.0,,0.0,,,,,0.0,0.0
COc1cc2nc(-c3ccccc3)nc(N3CCCC3)c2cc1OC,CID660432,0.0,,0.0,,,,,,0.0,,0.0,,,,0.0,,0.0
O=c1c(/C=N/O)coc2ccc3ccccc3c12,CID660431,,,,,,0.0,,,,,,,0.0,,0.0,0.0,
COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C1CC1,CID660436,,,,,,,0.0,,,,,,,,,,0.0
Cc1cccc(C)c1NC(=O)CSCC(=O)c1ccc(O)c(O)c1,CID660434,,,,,,,0.0,,,,,,,,,,
Cn1nccc1C(=O)Nn1cnnc1,CID660439,,,,0.0,,,0.0,,,,,0.0,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1,CID660438,0.0,,,,,,,,0.0,,,0.0,,,,0.0,
c1cncc(CSc2ccc(-c3cccnc3)nn2)c1,CID7162436,,,,,,,,,,,,,,,0.0,,
COc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1F,CID2087805,,,,0.0,,,0.0,,,,,,,,,,
CCOC(=O)COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21,CID661782,,,0.0,,,0.0,,,,,,,,,,,
O=c1nc(-c2ccccn2)[nH]c2ccccc12,CID661780,,0.0,0.0,,,,,,,,,0.0,,,,,
COc1ccc(-c2nnc3sc(CCN4C(=O)c5ccccc5C4=O)nn23)cc1,CID661786,,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,
Cc1cc(C)n(C(=O)CNC(=O)CCc2ccccc2)n1,CID661785,,0.0,,0.0,,,,0.0,,,,,,,,,
CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2Oc2ccccc2)cc1,CID2122677,,,,,,,,,,,,,,,0.0,,
CC(C)C(CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccco1,CID662873,,,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,,,0.0
Oc1c(CN2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12,CID1093278,0.0,,,,,,0.0,,,,,,,,,0.0,
c1cc(-c2nnc3sc(C4CCCCC4)nn23)ccn1,CID662875,,0.0,0.0,,0.0,,0.0,,,,,,,,,,
O=c1ccn(Cc2ccncc2)c(O)c1Cc1ccc(Cl)cc1,CID1475069,,,,,,,,,,,,,,0.0,,,
N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1,CID4266988,,,,,,,,,,,,0.0,,,,,
COc1ccc(CN2C(=O)/C(=C/c3ccncc3)SC2=S)cc1,CID2178291,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(-c2ccccc2)n1C,CID982784,,,,0.0,,,0.0,,,,,0.0,,,0.0,,0.0
Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1,CID2507361,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(-c2ccco2)o1)NCC(=O)c1ccccc1,CID570879,0.0,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,0.0
Cc1noc(C)c1COc1ccc(CC(=O)NC2CCCCCC2)cc1,CID2557173,,,,,,,,,,,,,,,0.0,,
Brc1cccc(-c2nnc3sc(CNCc4ccco4)cn23)c1,CID4092171,0.0,,,,,,0.0,,,,,,,,,0.0,
O=C(CSc1nc2cccnc2n1Cc1ccccc1)N1CCCC1,CID3214172,,,,,,0.0,,,,,0.0,,,,,,
CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccco1,CID2983201,,,,,,,,,,,,0.0,,,,,
CC1=C(C)C(=O)N(CCC(=O)O)C1=O,CID2202857,,,0.0,,,,,0.0,,,,,,,,,
N#CC(C(=O)COC(=O)Cc1c[nH]c2ccccc12)=C1Nc2ccccc2N1,CID5638194,,0.0,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc2ccccc2c1,CID3000131,0.0,0.0,,,,0.0,,,,,,0.0,,,,,0.0
Cc1cccc(C)c1NC(=O)C(=O)NCCOc1ccc(Cl)cc1,CID3127041,,,,,,,,,,,,,,,0.0,,
COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)c1,CID12005891,,,,,,,,,,,,,,,0.0,,
COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2,CID667338,,,,,0.0,0.0,0.0,,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)CC2CSc3nc(N)cc(=O)n32)cc1,CID667334,,,0.0,,0.0,,0.0,,,0.0,0.0,,0.0,,,,
O=C(Nc1ccccc1Oc1ccccc1)C1CC1,CID887988,,,,,,,,,,,0.0,,,,,,0.0
Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,CID2083491,0.0,,,,,,,,0.0,0.0,,,0.0,,,,
COc1ccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1,CID3772586,,,,,,,,,,,,,,,0.0,,
Cn1c(C(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc2sccc21,CID3244950,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1nc(CCNS(=O)(=O)c2cccs2)cs1,CID3237366,,,,,0.0,,0.0,,,,,,,,,,
COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1,CID3241747,,,0.0,,,,0.0,,,0.0,,,,,,,
O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCCC1,CID4578555,0.0,,,,0.0,,,,,,,,,,0.0,,
CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3ccco3)c(C#N)c(=O)n12,CID1234435,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1,CID1483198,,,,,,0.0,,,,,,,,0.0,,,
Cc1ccc(C(=O)NCCCN2CCOCC2)cc1N1CCCC1=O,CID3242767,,,,,,,,0.0,,0.0,,,,,,,
Cc1ccc(S(=O)CCCS(=O)c2ccc(C)cc2)cc1,CID1483197,,,,,,0.0,,,,,,,,,,,
Cc1ccc(SCc2ccc(C(=O)N3CCCCC3)cc2)cc1,CID961997,,,,,,,,,,,,,,0.0,,,
Cc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1,CID961999,,,,,,,,,,,,,,0.0,,,
O=C(COc1nncc2ccccc12)NCCC1=CCCCC1,CID2124093,,0.0,,0.0,0.0,,0.0,0.0,0.0,,,,,,,,
Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)NCc2cccnc2)cc1,CID1053382,0.0,,,,,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,0.0
COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccncc4)c(=O)c32)cc1,CID666656,0.0,,0.0,,,,,0.0,0.0,,,,,,,0.0,0.0
O=c1ccn(CCc2cnc[nH]2)c(O)c1Cc1ccccc1,CID1481972,,,,,,,,,,,,,,,0.0,,
O=C1c2cnccc2CN1Cc1ccccc1,CID6622480,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(C2CC(O)(C(C)(C)O)NO2)cc1,CID548071,,,,0.0,0.0,,,0.0,,0.0,,,,,,,0.0
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1308918,,,,,,,,,0.0,,0.0,,,,,,
O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1,CID667124,0.0,,,,,,,,,,,,0.0,,,,
Nc1ccc(C(=O)N2CCCC2)cc1CS(=O)(=O)c1ccc(Cl)cc1,CID1486841,,,,,,,,,,,,,,,0.0,,
COc1ccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1,CID4263247,,,,,,,,,,,,,,0.0,,,
CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O,CID540540,,0.0,0.0,,,,,,,,0.0,,,,,,
CCCCC(OC(=O)c1cc2occc2n1C)C(=O)NCC1CCCO1,CID646348,,,,,0.0,,0.0,0.0,,0.0,,,,,,,0.0
Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCC2,CID646343,,0.0,,,0.0,,0.0,,,,,,0.0,,,,0.0
CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1,CID646347,,0.0,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccn1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,CID646346,,,0.0,,,,,,,0.0,,,,,,,
CN1C=C(C(F)(F)F)C=C/C1=C(\C#N)c1nnc2n1CCCCC2,CID2321124,0.0,,,,0.0,,,,,,,,,,,,
Cc1ccc(Cn2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,CID1784164,,0.0,,0.0,,,,0.0,,,,,0.0,,,,
Cc1cc(=O)oc(C)c1C(=O)NCC1COc2ccccc2O1,CID3242769,,,,,,0.0,,,,,,,,,,0.0,0.0
CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccccn1,CID665545,,,0.0,0.0,,,,0.0,,,,,,,,,
CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1,CID3262567,,,,,,,,,,,,,,,0.0,,
NS(=O)(=O)c1ccc(CCNc2ncnc3sccc23)cc1,CID2098617,0.0,,,0.0,,,,,0.0,0.0,,,,,,,
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCO2,CID652003,,,,0.0,0.0,,,,0.0,,,,0.0,,0.0,,
O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1)NC1CCCC1,CID648183,,,,0.0,,,,,,,,,,,,0.0,0.0
CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID6181907,,,,,,,,,,0.0,,,,,0.0,,
COc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1,CID648189,0.0,,,,0.0,,,,,,0.0,,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C,CID6181903,,,,,,,,,,,,,,,0.0,,
CN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCS(=O)(=O)C1,CID4834245,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)o1,CID2571603,0.0,,,,,,,,,,,,0.0,,,,
Cc1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)no1,CID2905937,0.0,,,,0.0,,0.0,,,,,,,,,,
Clc1ccc(-c2csc(N3CCSCC3)n2)cc1,CID626588,,,,,,,,,,,,,,0.0,0.0,,
CCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCC1,CID3238883,0.0,,,,0.0,0.0,0.0,,,,,,,,,0.0,0.0
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1,CID3238882,,0.0,,,,0.0,,,0.0,0.0,,,,,,0.0,0.0
CN(C(=O)CCc1nc2ccccc2s1)c1ccccc1,CID882278,,,,,,,,,,,,0.0,,0.0,0.0,,
CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2o1,CID666816,0.0,0.0,,,,,,0.0,,,0.0,,0.0,0.0,,,
COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,CID2529659,,,,,0.0,,,0.0,0.0,,,,,,,,
O=S(=O)(NCc1ccccc1)c1cccc2nonc12,CID756486,,0.0,0.0,,,,,0.0,0.0,0.0,,0.0,,,,0.0,0.0
CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2,CID2956806,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nccs1)c1cccc(NC(=O)c2ccco2)c1,CID746004,,,,,,,,,,,0.0,,,0.0,,,
O=C(Nc1nccs1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,CID746003,,,,,,0.0,,,,,,,,,,,
COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC,CID1103367,,,,,,0.0,,,,,,0.0,,,,,
Cc1c([N+](=O)[O-])c(C(=O)N2CCCC2)nn1C,CID844675,,,,,,,,,,,,,,0.0,,,
O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1,CID2950407,,,0.0,,,,0.0,,,0.0,,,,,,,
CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1,CID2950400,,,,,,,,,,,,0.0,,0.0,,,
CC(C)CC(=O)Nc1ccnc(-c2ccncc2)n1,CID1488507,,,,,,,,,,,,,,0.0,,,
O=C(c1ccco1)N1CCN(C(=O)C2CCCO2)CC1,CID2963308,,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,
CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1,CID708255,,,,,0.0,,0.0,,,,,,,,,,
O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1,CID644725,,0.0,0.0,,0.0,,,,,,,,0.0,,,,0.0
Cc1nc(N)sc1-c1nnc(SCC(=O)Nc2nccs2)n1C,CID2946603,,0.0,,,0.0,,,,,,,0.0,,,,,
Cc1cc(NC(=O)CN2CCc3ccccc3C2)nc2c1c(=O)oc1ccccc12,CID5310540,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc(C)c1C,CID2907601,,,,,,0.0,,,,,,,,,0.0,,
CCN(CCNS(=O)(=O)c1ccc2[nH]c(=O)sc2c1)c1ccccc1,CID5308117,0.0,,,,,,,,,,,,0.0,,,,
CN(c1nnc(N)s1)C1CCCCC1,CID5308115,,0.0,0.0,0.0,,,,,,,,,0.0,,,,
CC1=C(C(=O)Nc2ccccc2)C(c2ccccn2)N2NC(CCCO)=NC2=N1,CID5308119,,0.0,,,,,0.0,,,,,,,,,0.0,
c1ccc(NCCCNc2ccccc2)cc1,CID66916,0.0,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,
CCOc1ccccc1OCCC(=O)OCC(=O)c1ccc[nH]1,CID2413343,,,,,,,,,,,,,,,0.0,,
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID3240327,,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,
Cc1c(NC(=O)OCCSc2nc(N(C)C)nc(N(C)C)n2)sc(=S)n1C,CID2287490,,,,,0.0,,,,,,,,,,,,
CCc1ccc(OCC(=O)NC2=CC(=O)/C(=C3/Nc4ccccc4O3)C=C2)cc1,CID5922605,,,,,,0.0,,0.0,,,,,,,,,0.0
CCN(CC)c1ccc(C2NCC(c3ccc([N+](=O)[O-])cc3)O2)cc1,CID2802261,,,,,,,,,,0.0,,,,,,,
Cc1cc(NS(=O)(=O)Cc2ccccc2)cc(C)c1OCC(=O)N1CCOCC1,CID1287099,,,,,,,,0.0,,0.0,0.0,,,,,0.0,0.0
N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2,CID845507,,,,,,,0.0,,,,0.0,,,0.0,,,0.0
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1,CID1211053,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1,CID2951754,,,,,,,,,0.0,,0.0,,,,,,
CSc1ncc2c(n1)-c1cc(C)ccc1SC2,CID1488852,,,,,,0.0,,,,,,,,,,,
c1ccc2c(CNC3CCCCCC3)c[nH]c2c1,CID5070929,,,,,,,,,,,,,,0.0,,,
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3,CID645675,,,0.0,,,,,0.0,,,,,,,,,0.0
O=C(Cn1nnc(-c2ccncc2)n1)NCCc1ccccc1,CID645676,,,0.0,0.0,,,,,,,0.0,,,,,,
O=c1oc2ccccc2n1CSC1=NCCS1,CID645679,,,0.0,,,0.0,0.0,,,0.0,,,,0.0,,,
Cn1c(-n2c(-c3ccco3)nc3ccccc3c2=O)nc2ccccc21,CID659799,,0.0,,,,,0.0,,,,,,0.0,,,,
O=C(C1CCCCC1)N1CCCn2c1nc1ccccc12,CID659794,0.0,,0.0,,,,,0.0,,,,,,,,0.0,0.0
Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc(N2CCOCC2)n1,CID659795,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,
Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12,CID658448,,0.0,0.0,0.0,,,,,,,,0.0,,,0.0,,
CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CS1,CID658440,,0.0,,,0.0,,,,,,,0.0,,,,,0.0
C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(C)=O,CID5317013,,,,,,,,,,,,,,,0.0,,
COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2s1,CID1713063,,,,0.0,,,,,,,0.0,0.0,0.0,,,,0.0
Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1,CID650678,,0.0,,,,,,,0.0,,,,,,,,
CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1,CID5309241,0.0,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCc2ccccc21)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5309242,,,,,,,,0.0,,,,,,,,0.0,
CCOC(=O)N1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1,CID5309247,0.0,,,,,,,,,,,,0.0,,,0.0,
CC(=O)Oc1cc2c(C(=O)NCc3ccncc3)c(C)oc2c2ccccc12,CID1382525,,0.0,0.0,0.0,,,,,0.0,,,,0.0,,,,
O=C(NNC(=O)C1CCCCC1)c1ccc(Br)cc1,CID875188,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2c(c1)OCCO2)c1cnc2n(c1=O)CCS2,CID4130088,,0.0,,,,,,,,0.0,0.0,,,,,,0.0
Cc1c(CNCCCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1,CID16188030,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCCC(=O)N/N=C/c2cccs2)cc1,CID763499,,,,,,,,,,,,,,0.0,,,
CC(=O)n1c2ccccc2c2c1c1ccccc1n2C,CID762542,,,0.0,,,0.0,,0.0,,0.0,,,,,,,
CCCn1nc(-c2nnc(-c3ccc(C)c(C)c3)o2)c2ccccc2c1=O,CID2526594,,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,,,,,
Cn1c(=O)c2[nH]c(-c3cccnc3)nc2n(C)c1=O,CID100380,,0.0,,0.0,,,,,0.0,,,0.0,,,0.0,,
O=C(COc1cccc2ccccc12)NCc1cccnc1,CID873340,,,,,,0.0,,,,,,,,,,,
O=C(c1ccccc1)N1CCCOC1c1ccccc1,CID653321,,,,,,,,0.0,,0.0,,,,,,,
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccsc1,CID1849186,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1cnccn1)c1ccc2c(c1)CCCC2,CID653324,,,,,,,,,,,,,0.0,,,,
Cc1cc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)no1,CID653326,,0.0,0.0,,,0.0,,,,0.0,0.0,,0.0,,,,0.0
O=C(CNC1CCCCCC1)Nc1ccc(S(=O)(=O)NC2CC2)cc1,CID653328,,,,,0.0,,,0.0,,,,,,,0.0,,
CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(C)N1OC(=O)c1ccco1,CID565831,,,,0.0,,,,,0.0,,,,,,,,
O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2,CID2998104,,,,,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0,
O=C(Nc1nnc(C2CCCO2)s1)c1cccs1,CID2958417,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C,CID2998103,,0.0,,,,,,,0.0,,,,0.0,,,,
CSc1nnc(-c2sccc2-n2cccc2)o1,CID1484950,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1,CID2998108,,,0.0,,,,,,0.0,,0.0,,,,,,
NC(=O)NC(Cc1ccccc1)C(=O)NCC1(N2CCCCC2)CCCCC1,CID2998109,,,,,,,,,,,,,,,,0.0,
COc1ccc(OC)c(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2)c1,CID1434012,,,,,,,,,,0.0,,,,,0.0,,
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCCOc2ccccc2)cc1,CID2241857,,,,,,0.0,,,,,,,,,,,
O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccnc1,CID3929515,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC,CID3878398,,,,,,,,,,,,,,0.0,,,
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1,CID2219625,,,,,0.0,,,,,,0.0,,0.0,,,,0.0
CCn1[nH]c(=O)/c(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Cl)cc1,CID1265007,0.0,0.0,0.0,,,,,,,,,,,,,0.0,
CCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1,CID831041,,,,,,0.0,,,,,,0.0,,,,,
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1,CID982232,,,,,0.0,,,0.0,,,,,0.0,,,,0.0
CC1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)OC(OCc2ccc(CO)cc2)C1,CID16195876,,,,,,,,,,,,,,0.0,,,
CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21,CID742063,,,,,,,,,,,,,,,0.0,,
O=C(c1cc(C2CC2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID5307265,0.0,,,,,,,,,,,,,,,,
N#Cc1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCC2,CID5307260,,0.0,,,,,,,,,,,,,,,
CC1CCCC(NC(=O)Cn2cc3c(n2)CCCCC3)C1C,CID5307263,,0.0,,,,,,0.0,,,,,,,,,
Cn1c(=O)cc(OCC(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21,CID5307268,0.0,,,,,,,,,,,,,,,,
COC(=O)c1ccc2c(=O)n3c(nc2c1)SCC(c1ccccc1)=N3,CID5307269,,,0.0,,,0.0,,,,,0.0,,,,,0.0,
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,CID4847,,,0.0,0.0,,,,,,,,,,,,,
c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1,CID704968,,,0.0,,,,,,0.0,,,,0.0,0.0,,,0.0
C1CCN(Cc2nnnn2C2CCCC2)CC1,CID861294,,,,,,,,,,,,0.0,,,,,
COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1,CID1242547,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)cc1,CID3245551,,,,,0.0,,,,,,,,,,,,
O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2,CID3245552,,,0.0,,,,,,0.0,,,,0.0,,,0.0,0.0
O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccs1,CID2048153,,,,,,,,,,,,,,0.0,,,
N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2,CID658859,,,0.0,,0.0,,,,,,,0.0,,,,,
CCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1,CID2888568,,,,,,0.0,,,,,,,,,,,
Cc1[nH]nc(N2CCCCC2)c1[N+](=O)[O-],CID2829292,,,,,,,,,0.0,,,,,0.0,,,
CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1,CID3244206,,,,,,,,,,,,,0.0,,,,
Cc1nc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2n1C1CCCC1,CID3244207,,,0.0,,,,,,,,,,,,0.0,,0.0
c1ccc(COCCN2CCN(CCOCc3ccccc3)CC2)cc1,CID2973061,,,,,,,,,0.0,,,,,,,,
COc1ccc(OCCCC(=O)Oc2ccc(OC)cc2)cc1,CID1637858,,,,,,,,,0.0,,,,,,,,
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl,CID2182451,,,,,,,,,,,,,,,0.0,,
CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1,CID2586514,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,
CC1(C)CC(=O)C(=CNCCN2CCOCC2)C(=O)C1,CID2246736,,,,,,,,,,,,,0.0,,,,
CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N(C)C)n2)nn1,CID2978782,,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,,
O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(=O)[nH]c2ccccc12,CID2453148,,,,,,,,,,,0.0,,,,,,
c1ccc(-c2[nH]ncc2-c2nc3ccccc3[nH]2)cc1,CID2328352,,,,,,,,,,,,0.0,,,,0.0,
COc1ccccc1CC(=O)Nc1c[nH]c(=O)[nH]c1=O,CID787796,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1,CID4616015,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)C1CC1)c1c[nH]c2ccccc12,CID665108,,,,,,,0.0,,0.0,,,,,,,0.0,
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1,CID2125090,,,,,,,,,,,,,,0.0,0.0,,
CCCn1nc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O,CID2125096,,,,,,,0.0,,,,0.0,,0.0,,,,
Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12,CID704147,,0.0,,,0.0,,,,,,0.0,,0.0,,,,
CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(NS(C)(=O)=O)cc1,CID3132056,,,,,,0.0,,,,,,,,,,,
CCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1,CID2595057,,0.0,0.0,,0.0,,,,,0.0,,,,,,,
COc1ccc2c(c1)c(CC(=O)Nc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,CID990853,,,,,,,,,,,,0.0,,,,,
Cc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1C,CID7207341,,,,,,,,,,,,,,0.0,,,
CCn1nnnc1SCCSc1nnnn1CC,CID2217831,,0.0,,,0.0,,,,,,,,,,,,
Cc1csc(C(C#N)C(=O)c2ccncc2)n1,CID664967,,,,,,,,,0.0,,,,,,,,
CC1=C(C(=O)N2CCC3(CC2)OCCO3)C2(CCC(C)CC2)OC1=O,CID3240838,,,,0.0,,,,,,,,,,,,0.0,
Cc1ccc(OCCN2C(=O)CSC2=O)cc1,CID3240837,,,,0.0,,,0.0,,,,,,0.0,,,,
Cc1cccc(-n2nnc(C(=O)NCc3ccccn3)c2N)c1,CID3240831,,0.0,,,,,,,,,,,,,,,0.0
Cc1cnc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)cn1,CID2540948,,,,0.0,,,,,,,,,,,,,0.0
CCOc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1,CID951892,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccon1)c1ccc(Cl)s1,CID1246248,,0.0,,0.0,,,,,,0.0,,,,,,,0.0
Cc1cc(C(=O)NNC2CC(=O)N(c3ccc4ccccc4c3)C2=O)c(C)o1,CID4997142,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1,CID753204,,,,,,,,,,,,0.0,,,,,
O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCCC1,CID2935465,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1,CID2347537,,,,,,,,,,,,0.0,,,,,
CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc(Cl)cc1,CID2242999,,,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cc(-c2ccccn2)nc2ccccc12,CID2436329,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccncc1,CID1240571,,,,,,0.0,,,,,,,,,,,
COc1ccc(CCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1OC,CID2973841,,,,,0.0,,,,,,,,,,,,
c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,CID2973848,0.0,,,,,,,,,0.0,0.0,,0.0,,,,
O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc(Cl)cc2)C1,CID4310073,,,,,,,,,0.0,,,,,,,,
COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1,CID3245924,,,0.0,,,,,,0.0,,,,,,,,
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,CID3245925,,,,,,,,,0.0,,0.0,,,,,0.0,
Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O,CID1509062,,0.0,,,0.0,,,,,,0.0,,,,,,
O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F,CID1724454,,,,,,,,,,,,,,,0.0,,
CN1CCc2cc3c(c4c2C1CC41CCC(=NO)CC1)OCO3,CID654361,,0.0,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1,CID654363,,,,,,0.0,,,,0.0,,,,,,,
CC1=C(C(=O)OCC(C)C)C23C(=O)c4ccccc4C2(O1)OC(N)=C3C#N,CID654364,,,,,,,,,,,,,,,,,0.0
CCn1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,CID654366,0.0,,,0.0,,0.0,,,0.0,,0.0,,0.0,,,,
Cc1nc(-n2cc(F)c(=O)[nH]c2=O)c2nc(C)oc2n1,CID654367,,,,0.0,,,,,,,,,,,,,
Cn1c(=O)c2c(ncn2CC(=O)N2CCc3ccccc3C2)n(C)c1=O,CID1116253,,0.0,0.0,,,,,,,,,,,,,,
O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1,CID5203279,,,,,,,,,,,,,,0.0,0.0,,
CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccccc1,CID544948,,,,,,,,,0.0,,,,,,,,0.0
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C,CID2103678,0.0,,,,0.0,0.0,0.0,,0.0,,,,,,,0.0,
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1,CID1248960,0.0,,,0.0,0.0,,0.0,,0.0,,,0.0,,,,,0.0
O=C(COC(=O)CCc1nc2ccccc2s1)NC(=O)NCc1ccco1,CID2085720,,,,,,,,,,,,,,0.0,,,
Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1,CID15944791,,,,,,,,,,,,,,,0.0,,
CCCn1c(SCC(=O)NC(=O)NCc2ccco2)n[nH]c1=O,CID2576680,,,,0.0,,,,,,,,,,,,,
Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1,CID3115024,,,,,,,,,,,,,,0.0,,,
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O,CID123664,,,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccccc2)cc1,CID367471,,,,,,0.0,,,,,,,,,,,
Cc1occc1-c1nc(-c2ccccn2)no1,CID808904,,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,,,0.0,,
COc1ccc(/C=C/C(=O)C2(O)CCCCC2)cc1OC,CID714899,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1,CID1248344,0.0,,,0.0,,,0.0,,0.0,,,0.0,0.0,,0.0,,
C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1,CID3696766,,,,,,,,,,,,,,0.0,,,
CCC(C)c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,CID2955459,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,CID2201691,,,,,,,,,0.0,,,0.0,,0.0,0.0,,
CCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1,CID1489420,,,,,,,,,,,,0.0,,,,,
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCC1CCCO1,CID2950951,,0.0,,0.0,0.0,,,0.0,,,0.0,,0.0,,,0.0,0.0
CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(C2CCCCC2)CC1,CID653001,,,,,,,,,,,0.0,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccco1,CID653002,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,,
COC(=O)c1ccccc1NC(=O)c1ccc(COc2cccc3ccccc23)o1,CID1314869,,,,,,,,,,0.0,,,,,,,
O=C1CC(c2ccc(Cl)cc2)N2CCNC2=C1C(=O)Nc1ccccc1,CID3649585,,,,,,,,,,,,,,,0.0,,
Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1,CID1293420,,,,,,0.0,,,,,,0.0,,,0.0,,
COC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1,CID3847682,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1ccc(NC(=O)CC2OCCN(CC)C2=O)cc1,CID2956109,,0.0,,,,,,,,,,,0.0,,,,
CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(CCCC1=O)N2,CID2998695,,,,,,0.0,,,,,,,0.0,,0.0,,
O=C(CSc1ccccc1C(=O)NCCCN1CCCC1=O)NCc1ccco1,CID2998697,,,,0.0,0.0,,,0.0,,,,,,,,,
O=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1,CID2998691,,,,,,0.0,0.0,,,,,,,,,,
Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1,CID2999528,,,,,0.0,,0.0,,,0.0,0.0,,,,,,
Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccn2)n1,CID2999524,,,0.0,,,,,,,,,,,0.0,,,
CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1,CID7183690,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(C(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1,CID2999526,,,0.0,,,,,0.0,,,,,,,,,
Cc1c(NC(=O)CN2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C,CID2999521,0.0,0.0,0.0,,,,0.0,,,,0.0,,0.0,,,,
CC(C)(C)c1cnnn1-c1ccc(-c2csc(N)n2)cc1,CID2999520,,,,0.0,,,0.0,0.0,,,,,,,,0.0,
COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCCC2)cc1,CID2999523,,,0.0,,0.0,,,,,,,,0.0,,,,
N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCCC2,CID972733,,0.0,,0.0,0.0,,0.0,,0.0,,,,,,,,
CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccc2c(c1)OCCO2,CID644483,,,0.0,0.0,,,,0.0,,,,,,,,0.0,
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,CID1005079,,,,,,0.0,,,,,,,,,,,
O=C(Cn1ncc2ccccc21)N1CCC2(CC1)OCCO2,CID3236949,,,,,,,0.0,,,,,,,,,0.0,
O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CCCO1,CID3239495,,,,,,,,,,,,,,,0.0,,0.0
COc1ccc(-c2nc(N3CCOCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1,CID3239490,,,,,,,0.0,,,0.0,,,,,,,
Cn1nc(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,CID3241256,,,,,0.0,,,,,,,,,,,,
O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3241257,0.0,,,,,,0.0,0.0,0.0,,0.0,,0.0,,,,0.0
Cc1ccc(-n2c(SCc3nnc4n3CCC4)nnc2-c2ccccc2)cc1,CID2408857,0.0,,,,0.0,,,,,,,,,,,,
O=C(Nc1nc2ccccc2[nH]1)C1CCCO1,CID3751734,,0.0,,,,,,0.0,,,,,,,,,
COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,CID4177293,,,,,,0.0,,,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccco2)cc1,CID2975271,,0.0,,,,,,0.0,0.0,0.0,,,,,,0.0,
Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1,CID1491025,,,,,,,,,,,,,,,0.0,,
CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1,CID1491023,,,,,,,,,,,,,,,0.0,,
O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(Cl)cc12,CID683499,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)no1,CID2483463,,,,,,,,,,,,,,,0.0,,
Brc1cccc(-c2nnc3n2CCC3)c1,CID680765,,,,,,,,,,,,0.0,,,,0.0,0.0
Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(=O)o1,CID2079291,,,,,0.0,,0.0,,0.0,,,0.0,0.0,,,0.0,
Cc1cccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)c1,CID5344804,,,,,,0.0,,,,,,,,,,,
Cc1nc(SCC(=O)NC(C)(C)C)c2c(-c3cccs3)csc2n1,CID2444212,,,,,,,,,,,,,,0.0,0.0,,
Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)n1,CID651464,,,,,0.0,,0.0,,,,,0.0,,0.0,,,0.0
CCn1nnc(-c2ccccc2NC(=O)c2ccc(-n3cnnn3)cc2)n1,CID651467,,,,,0.0,,,,,,,,,,,,
COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,CID5308096,,,,,,,0.0,,,,,0.0,,,,0.0,
Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)sc2c1,CID5308097,,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1cccnc1)O2,CID5308094,,,,0.0,,,,,,,,,,,0.0,,
CN1C(=O)C(C2(C#N)CCCCC2)C(=O)N(C)C1=O,CID2193777,,,,,,,0.0,,,,,,,,,,
CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)C(C#N)=C(N)O1,CID2839950,,,,,,,,,,,0.0,,,,,,
O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1,CID2997774,,,0.0,,,0.0,,,,,0.0,,,,,,
COc1ccc(CCN2C(=O)CC(N3CCOCC3)C2=O)cc1,CID2997772,,,,,,,,,,,,,0.0,,,,
CC1CCCC(NC(=O)COC(=O)Cc2cn3ccsc3n2)C1C,CID2997771,,,,,,0.0,,0.0,,,,,,,,,
COc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12,CID2346073,0.0,,,,0.0,,,,,,0.0,,,,,0.0,
C/C(=N\NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O,CID1010001,,,,,,0.0,,,,,0.0,,,,,,
O=S(=O)(c1ccc(Oc2ccc(Br)cc2F)nc1)N1CCCCC1,CID2526250,0.0,,,,,,,,0.0,,0.0,,,,0.0,0.0,0.0
O=C(NC1CCN(C(=S)NCc2ccco2)CC1)NC12CC3CC(CC(C3)C1)C2,CID3221010,,,,,,0.0,,,,,,,,,,,
CN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1,CID3825054,,,,0.0,0.0,,,,,,,,,,,,
COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c1,CID3220888,,,,,,,,,0.0,,,0.0,,,,,
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2)ccc1OC(=O)c1cccs1,CID3910042,,,,,,0.0,,,,,,,,,,,
COc1ccccc1N/C=c1/c(C)c(C#N)c2nc3ccccc3n2c1=O,CID5769126,,,,,,,,,,,,,,0.0,,,
O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID650732,,,,,,,,,,0.0,,,,,,0.0,
Cc1cccc(NC(=O)Nc2cccc(C)n2)n1,CID650730,,0.0,,,,,,,,,,0.0,0.0,0.0,0.0,0.0,
O=C(COC(=O)CCC(=O)Nc1nccs1)NCc1ccco1,CID650736,,,,,,,,,0.0,0.0,0.0,,,0.0,,0.0,0.0
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,CID650735,,0.0,0.0,,0.0,,,,0.0,,0.0,,0.0,,,0.0,
CC1CCN(C(=O)CSc2nncn2-c2ccccn2)CC1,CID648833,,0.0,,0.0,,,0.0,,,,,,,,,0.0,
COc1ccc2c3c(cccc13)OCC2=O,CID648834,,,,0.0,,0.0,,,0.0,0.0,,,0.0,,,0.0,
O=S1(=O)C=C(N2CCOCC2)c2ccccc21,CID797507,,,,,,,,,,,,,0.0,,,,
CC(C)(C)OC(=O)N1CCNc2ccccc2C1,CID2771826,,,,,,,,,,,,0.0,,,,,0.0
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)s1,CID1126080,,,,,,0.0,,,,,,,,,,,
CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,CID3238308,0.0,,,0.0,,,,,,,,,,0.0,0.0,,
O=C(O)c1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1,CID3238300,,,,0.0,,,,,,,,0.0,0.0,,,,
O=C(NCc1cccnc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,CID3238302,,0.0,,0.0,,,,,,,,,0.0,0.0,,,
Cc1c(C(=O)N2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12,CID3238305,,,,0.0,,,,0.0,,,,,,,,0.0,0.0
N#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1,CID2087459,,,,,0.0,,,,0.0,,,,0.0,,,0.0,
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1,CID2087452,,,,,,,,,,,,,,,0.0,,
CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1nc(=O)c2ccccc2[nH]1,CID2087454,,,,,,,,,0.0,,,,,,,,
C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1,CID2000803,,,,0.0,,,,0.0,,,,,,,,,
O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1,CID9551128,,,,,,,,,,,0.0,,,,,,
CC12CCC(C(=O)N(c3ccccn3)c3ccccn3)(OC1=O)C2(C)C,CID661156,,,0.0,0.0,0.0,,,0.0,,,,,,,,,
COc1ccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,CID801159,,,,,,,0.0,,,,,,0.0,,,,
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1cccs1,CID5389228,,,0.0,,,,,,,,,,0.0,,,,
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccc2c(c1)OCO2,CID5389227,,,,,,,,0.0,,,,,,,,,
O=C1C=CC=C/C1=C1/CC(c2ccccc2)n2c(nc3ccccc32)N1,CID5389224,,,,,,,,0.0,,,,,,,,,0.0
COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(OC)c(OC)c2)cc1,CID5389220,,,,,,,,,,,0.0,,,,,,
CCCc1cc(=O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)[nH]1,CID4399554,,0.0,,,0.0,0.0,,,,,,,,,,0.0,0.0
O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(Cl)cc1,CID4399556,,,0.0,,,,0.0,,,0.0,0.0,,,,,,
O=C(CSc1nc(-c2ccccc2)cs1)Nc1cccc([N+](=O)[O-])c1,CID2574351,,,,,,,,,,,,,,0.0,,,
S=c1nc(-c2ccccc2)n(CCCn2ccnc2)c2c1CCCC2,CID4301423,0.0,0.0,,,,,,,,,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1,CID2117827,,,,,,0.0,,,,,,,,,,,
Cn1c(N)c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,CID2367137,,,,0.0,,,0.0,0.0,,,,,0.0,,,,
O=C1CN(C(=O)OCc2ccccc2)c2ccccc2N1,CID2367131,,,0.0,,0.0,,,,,0.0,,0.0,0.0,,,,
O=C(NCc1ccco1)c1cc(C(=O)C2CCCCC2)c[nH]1,CID1482729,,,,,,,,,,,,0.0,,,0.0,,
COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,CID2300455,,,,,,,,,0.0,0.0,,,,,,,
CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21,CID647712,,,0.0,,,,,,,,,,,,,,
Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1,CID2480772,,,,,,,,,0.0,0.0,,,,,,,
O=C(CC12CC3CC(C1)CC(CC(=O)NC1=NCCS1)(C3)C2)NC1=NCCS1,CID2953651,,,,,0.0,,,,,,,,,,,,
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,CID2901562,,,0.0,,0.0,,,,,,0.0,,,,,,0.0
Cc1c(C(=S)NC(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,CID2489490,,,,,,,,,,,,,,,0.0,,
CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCC1CCCC1,CID2506246,0.0,,0.0,,0.0,0.0,,,,,,,,,,0.0,
O=C1c2ccc3c4c(ccc(c24)C(=O)N1Cc1ccco1)CC3,CID2883175,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCOCC3)c(C)[nH]2)cc1,CID1237743,,,0.0,,,,,,0.0,,,,0.0,,,,0.0
Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1C,CID9550258,,,,,,,,,,,,0.0,,,,,
O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3240446,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,,
O=C(c1cc2c(=O)oc3ccccc3c2s1)N1CCOCC1,CID3236556,,,,,,,,,0.0,,0.0,0.0,0.0,,,,
O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O,CID3236555,,,,0.0,,0.0,0.0,,,,,,,0.0,,0.0,
C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1,CID768478,,,,,,,,0.0,,0.0,,,,,0.0,,
O=C(NCc1ccco1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,CID3237681,0.0,,0.0,,,,,,,,,,0.0,,,0.0,0.0
N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1,CID2471330,,,,,,,,,,,,,,0.0,,,
CC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)C2CC=CCC2C1=O,CID16196413,,,,,,,,,,,,,,0.0,,,
O=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1,CID2960858,,,,,,0.0,,,0.0,,0.0,,,,,,
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1,CID3284377,,0.0,,,,,,,,,,,,,,0.0,
O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCCO1,CID4180949,,,,,,,,,,,0.0,,,,,,
Cc1nn(C)c(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1,CID992755,,,,0.0,0.0,0.0,,0.0,,,0.0,,0.0,,0.0,,
O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccn1,CID2882495,,,0.0,0.0,,,0.0,,,,0.0,,0.0,,,0.0,0.0
Cc1noc(C)c1CSc1nnc2ccccn12,CID2424821,,,,,,,,,,0.0,,,,,0.0,,
Cc1ccc(-c2nnc(-c3ccc(NC(=O)Cc4cccs4)cc3)o2)cc1,CID1026551,,,,,,0.0,,,,,,,,,,,
CCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1,CID2116799,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1,CID3245458,0.0,,,,,,,,,,,,,,,0.0,
Cc1c(NC(=O)OCCNC(=O)Nc2ccccc2)sc(=S)n1C,CID3245455,,0.0,,,0.0,0.0,,,,,,,,,,,
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1,CID2312275,,0.0,0.0,,,,,0.0,,,,,,,0.0,,
Cc1cn(C2CC3OCC3O2)c(=O)[nH]c1=O,CID264088,,0.0,,0.0,,,,0.0,,,,,,,,,
OC(c1ccccc1)(c1ccccc1)C1CCNCC1,CID15723,,,,,,,,,,0.0,,,,,,,
O=C(Nc1nonc1NC(=O)C1CCCCC1)C1CCCCC1,CID927111,,,,,,,,0.0,,,0.0,,0.0,,0.0,,
COc1ccc(C2CC2/C(C)=N/OC(=O)c2cccs2)cc1,CID2765698,,,,,,,,,,,,,,0.0,,,
CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,CID3244504,,0.0,,,,,,,,,,,,,,,
CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(C3CCCC3)CC2)c1C,CID3244507,0.0,,0.0,0.0,,,,0.0,,,,,,,,,0.0
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccn1)c1cc2ccccc2o1,CID661937,,,,,,0.0,,,,,,,,,,,
Cc1nc(N)ncc1C(=O)Nc1ccccc1,CID1487911,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1,CID2092983,0.0,,,0.0,0.0,,,,0.0,,,,,0.0,,,
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2CCCN2CCOCC2)cc1,CID2208886,,,,,,,,,,,,,,0.0,0.0,,
CC(c1ccccc1)N1CNc2c(c(=O)n(C)c(=O)n2C)C1,CID2926550,,,,,,,,0.0,,,,,,,,0.0,
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2)CC1,CID1190372,,,,,,0.0,,,0.0,,0.0,,,,,,
O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCCC1,CID2102837,,,0.0,0.0,,,,0.0,,,,,0.0,,,,
COc1ccnc(Oc2ccc3ccccc3c2)c1C#N,CID1484357,,,,,,,,,,,,,,0.0,,,
CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2,CID3240355,,,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,0.0
O=C(C1CC1c1ccccc1)N1CCOCC1,CID2838073,,,0.0,,,0.0,,,,0.0,,,0.0,,,,
O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1cccs1,CID3211212,,,,,,,,,,0.0,0.0,,,,,,
COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCCC2,CID1951290,,,,,,,,,,,,0.0,,,0.0,,
CCN(CC)CCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,CID5771249,,,,,,0.0,,,,,,,,,,,
C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,CID6105983,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc(C)c(C)c32)cc1,CID3170568,,,,,,0.0,,,,,,,,,,,
O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cccs2)CC1,CID2550616,,,,,,,,,0.0,0.0,,,,,0.0,,
Cc1ccnc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,CID3240970,0.0,0.0,,,,0.0,,,,,0.0,,,,0.0,0.0,0.0
CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2,CID3240971,,,0.0,,,,0.0,0.0,,,,,,,,0.0,0.0
CC(=O)NCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O,CID3240972,,,,0.0,,,,,0.0,,,,,,,0.0,0.0
O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCCCCCC1,CID3240977,,,,0.0,0.0,,,,,,0.0,,,,,,
CC1C(c2ccccc2)N(C)CCC12NC(=O)NC2=O,CID576494,,0.0,,,,,,0.0,,0.0,,,,,0.0,,0.0
Cc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)n1,CID2966860,,,,,,0.0,,,,,,,,,,,
CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1,CID1121903,,,,,,,,,,,,,,,0.0,,
COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)c1,CID4199403,,,,,,,,,,,,,,0.0,,,
CN1c2ccccc2C(=O)/C(=C(/O)Nc2ccccc2)S1(=O)=O,CID11958845,,,,,,,,,,,,,,,0.0,,
O=C1NN=C(c2ccccc2)/C1=C/Nc1ccccc1Cl,CID11958846,,,,,,,,,,,,0.0,,,,,
O=C(Oc1ccc2c(c1)OCO2)c1ccncc1,CID2669338,,,,,,0.0,0.0,,0.0,0.0,0.0,,,,0.0,0.0,
O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCc2ccncc2)c1,CID1489198,,,,,,,,,,,,,,,0.0,,
CCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1,CID2956983,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1cc(C(=O)N/N=C/c2ccccc2Br)no1,CID842250,,,,,,,,,,,,0.0,,0.0,0.0,,
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1,CID2423140,,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,0.0,
CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1sccc1C#N,CID2559734,,,,,,,,,,,,,,0.0,,,
CC(=O)c1cnc2[nH]c3ccccc3n2c1=O,CID1482423,,,,,,,,,,,,,,,0.0,,
COc1ccc(Cc2nc(-c3cccs3)no2)cc1OC,CID718697,0.0,,,,,0.0,,0.0,,,,,,0.0,0.0,,0.0
Cc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,CID1473436,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)no1,CID1247515,0.0,,,,,,,,,,,0.0,0.0,,,,
O=C(NCC1CCCO1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,CID2947923,,,,,,,,,,,,,,,,,0.0
O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1,CID661148,,0.0,0.0,,0.0,,,0.0,,,,,,,,,
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cccs1,CID661147,0.0,0.0,,,0.0,,0.0,,0.0,,,,,0.0,,,0.0
COc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1F,CID2084354,,,,,,,,0.0,,0.0,,,,,,,
O=C(NCCCN1CCCC1=O)NC1CCCCC1,CID3226716,,,,,,,,,,0.0,,0.0,,,,,
O=C1c2ccccc2C(O)(Cc2ccccc2)N1Cc1ccco1,CID655753,0.0,,0.0,,,,,0.0,,,,,0.0,,,,
O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccncc1)c1ccco1,CID655756,,,,,,,,,0.0,,0.0,,,,,,
O=C1Nc2cc3c(cc2Sc2ccccc21)OCCO3,CID2342150,,,,,0.0,,0.0,,,,,,,0.0,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccsc1,CID2945513,,,0.0,,0.0,,,,,,,,,,,,
CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)N2NN=NC2=N1,CID5771272,,,,,,,,,,,,,,,,,0.0
COc1ccccc1NC(=O)C1=C(C)N=C2N=C(c3ccc(N(C)C)cc3)NN2C1c1ccncc1,CID5771273,,,,,,,,,,0.0,,,,,,,
N#CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCCC1,CID766970,,,,,,,,,,,,0.0,,,,,
COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccco2)cc1,CID2235222,,,,,,,0.0,,,,0.0,0.0,0.0,,,,
COc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(OC)cc2)cc1,CID2165562,,,,,0.0,,0.0,,,0.0,,,,,0.0,,
CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12,CID2219007,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,0.0,
Cc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1,CID4671173,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc2ccccc2c1,CID662419,0.0,,0.0,,0.0,,,,,,0.0,,0.0,,,0.0,
O=C(CC1NCCNC1=O)OCCCc1ccccc1,CID3161685,,,,,0.0,0.0,0.0,,,,,,,,,,
CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21,CID1249916,,,,,,,,0.0,,,,,0.0,,,0.0,
CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1,CID662412,0.0,,0.0,,,,0.0,,,,,0.0,,0.0,,,0.0
Cc1sc2ncnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c2c1C,CID1735487,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1,CID662414,,,,,,0.0,0.0,,,0.0,,,,,,,0.0
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1,CID653596,,,0.0,,0.0,,0.0,,,,0.0,,,,,0.0,
O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)NC1CCCC1,CID653595,0.0,,,,0.0,,,,,,,,,,,,
COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1,CID653593,0.0,,,,,,,0.0,,,,,0.0,,,0.0,
CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2OC)cc1,CID653590,0.0,,,,,,,,,0.0,,,,,,0.0,
CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1,CID653599,,,,,,0.0,0.0,,,,,,,,,,
CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,CID1985403,,,,,,0.0,,,,,,,,,,,
O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1,CID663160,0.0,,,,,,,,,,,,,,,,
Cn1c(/C(C#N)=C/Nc2ccccn2)nc2ccccc21,CID663161,,0.0,,,,0.0,,,,,,0.0,0.0,,,,
O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1,CID1116359,,,,,,0.0,,,,,,,,,,,
O=C(N1CCOCC1)N1CCCC(c2nc(-c3cccs3)no2)C1,CID654489,,,,,,,,,,,,,,,,,0.0
O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCc2ccccc21,CID5143677,,,,,,0.0,,,,,,,,,,,
COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC,CID3719993,,,,,,0.0,,,,,,,,,,,
CC12CCC(c3nnc(SCC(=O)Nc4cccc5ccccc45)nc31)C2(C)C,CID6411150,,,,,,0.0,,,,,,,,,,,
CC(Sc1nnc2c(n1)C1(C)CCC2C1(C)C)C(=O)Nc1ccccc1,CID6411156,,,,,,,,,,,,0.0,,,,,
CC1CCN(C(=O)Cn2c(SCC(=O)Nc3nccs3)nc3ccccc32)CC1,CID651393,0.0,0.0,,,0.0,,0.0,,0.0,,,,0.0,,,,
CN1C(=O)C(/N=N/c2ccccc2C(=O)O)N(C)C1=S,CID3535600,,,,,,,,,,,,,,,0.0,,
CN1C(=O)N(C)C2C1N(C)S(=O)(=O)N2C,CID654887,,,,,,,0.0,,,,,,,,,,
Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2,CID1265297,0.0,,,,,,0.0,,0.0,,0.0,,,,,,
O=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,CID3220716,,,,,,,,,,0.0,0.0,,,,,,
Cc1nc(Nc2ccncc2)c2oc3ccccc3c2n1,CID663838,,0.0,,,,,0.0,,,,,0.0,0.0,0.0,,0.0,
CCCOc1ccc(N2C(=O)CC(NCCCN3CCC(C(N)=O)CC3)C2=O)cc1,CID2951393,,,0.0,,,,,,,,,0.0,,,,0.0,
CC1=C(C)CC(C(=O)NCC(=O)c2ccccc2)C(C(=O)O)C1,CID2912635,,,,,,,,,,0.0,,0.0,,,,,
CC(=O)OC(C(=O)NCCc1ccccc1)c1cccnc1,CID646182,,,,,0.0,,,,,0.0,,,0.0,,,,
Cc1cc(C)c2cc(C(O)c3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,CID646181,,,0.0,0.0,,,,0.0,,,,,,,,,
O=C(NNC(=O)C1COc2ccccc2O1)c1ccccc1,CID2969261,,,,,,,,,,,,0.0,,,,,
CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nccs1,CID2878090,,,,,,0.0,0.0,0.0,,,,0.0,,,,,
CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,CID2672826,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1,CID902178,,,,,,,,,,,,,,0.0,,,
COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2,CID663831,,,0.0,,,,,,,0.0,,,,,,,
O=C1C=Cc2ccccc2/C1=C/Nc1ccccc1-c1nc2ccccc2[nH]1,CID6504850,,,,,,,,,,,,,,0.0,,,
COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1,CID3238061,,,,,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,,
CCOC(=O)N1CCC(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1,CID3238066,,,,,0.0,,,,,,,,,,,,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2ccccc2[nH]1,CID2574922,,,,,,0.0,,,,,,0.0,,,,,
O=C(N/N=C/c1ccco1)c1ccc(NC(=O)c2ccccc2Cl)cc1,CID16195301,,,,,,,,,,,,,,0.0,,,
O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1ccc2c(c1)OCO2,CID1088996,,,,,0.0,0.0,,0.0,,0.0,,,,,,,
COc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1,CID1388911,,,,,,,,,,,,,,,0.0,,
COc1cc(-c2nnc(CSc3nc4ccccc4s3)o2)cc(OC)c1OC,CID2997828,,,0.0,,,,0.0,,,0.0,,,,,,,
Cc1ccccc1OCCN1C(=O)NC2(CCc3ccccc32)C1=O,CID2997829,,,,,0.0,,,0.0,,,,,,,,,0.0
CCn1cc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(=O)c2ccc(C)nc21,CID2997822,,,0.0,,0.0,,0.0,0.0,,,,,,,,,
CC1CC1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,CID2997823,0.0,,,,,,,,0.0,,0.0,0.0,,,,,0.0
CC(C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,CID2997820,,,,,,,0.0,0.0,,,,,,,,,
Cc1nnc(NCc2ccco2)c2ccccc12,CID2997821,,,,,,,,,,0.0,,,0.0,,,0.0,
Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,CID2997826,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,,,0.0
COc1ccc(Nc2nc(OC)nc(N3CCOCC3)n2)cc1,CID1158973,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1,CID646726,,,,,,,0.0,0.0,0.0,,,,,,,,0.0
CC(C)CC1NC2(C(=O)N(C)c3ccccc32)C2C(=O)N(C(C)C)C(=O)C12,CID5042024,,,,0.0,,,,0.0,,,,,,,,,
NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,CID1213859,,,,,,,0.0,,,0.0,,,0.0,,,0.0,
O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCOCC1,CID971322,,,,,,,,,,,,,0.0,,,,
O=S(=O)(NCC1CCCO1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID647232,,,,,0.0,,0.0,,,,,,0.0,,,,
Nc1nnc(CC(=O)N2CCCCC2)s1,CID647233,,0.0,,,,,,0.0,,,,0.0,,,0.0,,
O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1,CID825614,,,,,,,,,0.0,0.0,,0.0,,,,,
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,CID2104232,0.0,,,,,,,,0.0,,,,,,,,
CC1(C)CC(=O)C=C(Nc2ccc3c(c2)OCCO3)C1,CID1226983,,,,,,,,,,0.0,0.0,,,,,0.0,
O=C(NCCCN1CCOCC1)c1ccccc1-c1ccccc1,CID2199608,,,,0.0,,,,,0.0,,,0.0,,,,,0.0
COC(=O)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1,CID1252123,,,,,,,,0.0,0.0,,,,,,,,0.0
N=c1sc2ccccc2n1-c1ccccc1,CID736970,,,,,0.0,,,,,,,,,,,,0.0
CC1(C)NC(C)(C)C(O)(C(N)=O)C1=O,CID3242028,,,,0.0,0.0,,,,,,,0.0,,,,,
O=Cc1ccc(-c2nc3ccccc3s2)o1,CID727559,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,CID3242023,,,,,,,,0.0,,,,,,,,,
Cc1cc(C)cc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c1,CID3770988,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1,CID790204,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1CC1CCCO1,CID2999688,,,0.0,,,,0.0,0.0,,,,,,,,,
Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1,CID2999681,,,,0.0,,,,,,,,,,,,,
N#CC1(c2nc3ccccc3[nH]2)CC1c1ccc2c(c1)OCO2,CID2999682,0.0,0.0,,,,,,,,,,,,,,,
COc1ccc(CNCC(O)COCc2cccs2)cc1,CID2999683,,,,0.0,0.0,,,0.0,,,,,0.0,,,,
Cc1cc(NC(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)no1,CID2999686,0.0,0.0,,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,,,0.0
COc1ccc(C2(C(=O)NCCN3CCOCC3)CCOCC2)cc1,CID972671,,,0.0,0.0,,,,,0.0,,,,,,,,
COc1ccc(-c2cc(=O)nc(NCc3ccccc3)[nH]2)cc1,CID972670,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,,
CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C)(C)C,CID644764,,,,,,,,,,0.0,,,,,,,0.0
CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C2CCCCC2)CC1,CID644767,,,0.0,,,,,,,,,,,,0.0,0.0,
O=S(=O)(c1cccc(-c2nnc(-c3ccc(Br)cc3)o2)c1)N1CCCCCC1,CID1216983,,,,,,,,,,,,,,,,,0.0
CCn1c(NC(=S)Nc2ccccc2)nc2ccccc21,CID699795,,,,,,0.0,,,,,,,,,,,
O=C(CC1CCCC1)Nc1nnc(C2CC2)s1,CID2669903,0.0,0.0,,,0.0,0.0,,,,,,,0.0,,,,0.0
Cc1ncc(CO)c2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc12,CID4618046,,,,,,,,0.0,,,,,0.0,,,,0.0
CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21,CID3241594,,0.0,,,0.0,0.0,,0.0,,,,0.0,0.0,,,,0.0
O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1,CID3241597,,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,,0.0,0.0,,
Cc1nc2c3ccccc3nc(=O)n2[nH]1,CID3237117,,,,,,,,0.0,,,0.0,0.0,,,,,
COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)c1,CID1485173,,,,,,,,,,,,0.0,,,,,
O=S(=O)(c1ccc2oc(-c3ccncc3)nc2c1)c1ccc2oc(-c3ccncc3)nc2c1,CID3241590,0.0,,,,,,0.0,0.0,,,,,,,,0.0,
CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,CID3241593,0.0,,,,0.0,,,0.0,,,,,0.0,,,,0.0
N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1,CID2998554,,,0.0,0.0,,,0.0,,,,,,0.0,0.0,,0.0,
CCOc1cc2c(cc1/C=C(/C#N)c1ccc(C(=O)O)cc1)OCO2,CID2237758,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,CID650894,,,,,,0.0,,,,,,,,,,,
COc1ccc(NC(=O)CNS(=O)(=O)c2cccc3nonc23)c(OC)c1,CID3244074,,,0.0,,,,,,,,,,,,,,0.0
Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1,CID3244076,,,,,,0.0,,,,,,,,,,,0.0
O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1,CID3244071,,,,0.0,0.0,,,,,,,,,,,0.0,0.0
O=S(=O)(NCCOc1ccccc1)c1ccc2ccccc2c1,CID2302638,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3ccccc3Cl)n2)cc1,CID16192047,,,,,,,,,,,,,,,0.0,,
CN(C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)C1CCCCC1,CID16192041,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCC(NCCNC(=O)c2cccs2)CC1,CID647412,,0.0,,,0.0,,,,,,,,,,,0.0,
CCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,CID1172269,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1,CID2999601,,0.0,,0.0,,,,,0.0,,,,,,,,
COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1,CID1792263,,,,,,0.0,,,,,,0.0,,,0.0,,
O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,CID2999604,0.0,,,,0.0,,,0.0,,,,,,,,0.0,0.0
O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O,CID1356336,,,,,,,,,1.0,0.0,,,,0.0,,,
COC(=O)C1CCN(C(=O)COC(=O)CCc2nc(=O)c3ccccc3[nH]2)CC1,CID5139646,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N2CCOCC2)c1C,CID647414,,,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,
C=C(C)c1cccc(C(C)(C)NC(=O)NCC2CCCO2)c1,CID2788461,,0.0,,,0.0,,,,,,,,,,,,0.0
c1ccc(C2(Cn3ccc4ccccc43)OCCO2)cc1,CID2057313,,0.0,,0.0,,,,0.0,,0.0,,,,,0.0,,
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(CN2CCOCC2)cc1,CID5389928,,,,,,0.0,,,,,,,,,,,
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccccc1N1CCCC1,CID5389925,,,,0.0,,,,0.0,,,,,,,,,0.0
Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3,CID5389927,,,,,,,,,,,0.0,,,,,,
CC(=O)N1CCN(c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1,CID5389926,,,0.0,,,,,,,,,,,,,,
O=C(CN1CCOCC1)NCc1ccccc1,CID2958814,,,,0.0,,,0.0,,,,,0.0,,,,,
Cc1[nH]c(NCc2ccco2)nc(=O)c1CCC(C)C,CID943967,,,0.0,0.0,,,0.0,,,,,0.0,,,,0.0,
CCc1ccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,CID2889841,,,,,,0.0,,,,,,,,,,,
CC(CCc1ccccc1)Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-],CID2889843,,,,,,0.0,,,,,,,,,,,
COc1ccc(CNc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc1,CID3241289,,,0.0,,0.0,,,,,,,,,,,0.0,
CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1,CID3242808,,0.0,,,,,0.0,0.0,,,,,,,,0.0,
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21,CID3242806,0.0,,,,,,,,0.0,,,,,,,0.0,0.0
COc1ccc(C2C(C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C)cc1OC,CID3242807,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
c1ccc(C2(c3ccccc3)OCC(Cn3cncn3)O2)cc1,CID3242800,,0.0,,,,,,,,,,,,,,,
CC1(C)CC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc2S1(=O)=O,CID5308535,,0.0,,,,,,,,,,,,,,,
OC(CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)CCN2,CID5308534,0.0,,,,,,,0.0,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccnc1,CID5308539,0.0,,,,,0.0,,,,,,,,,,,0.0
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2,CID5308538,,,,,,0.0,,0.0,,,0.0,,0.0,,,,
C(#Cc1ccc(C#CCN2CCOCC2)cc1)CN1CCOCC1,CID686775,,,,0.0,,,,,0.0,,,,0.0,,0.0,,
COc1ccc(O)c(-c2cn[nH]c2-c2cccs2)c1,CID674305,,,,,0.0,,,0.0,,,0.0,0.0,,,,,
O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCCC1,CID3000216,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,0.0
c1cn(CCCNC2=NCCCCC2)cn1,CID3000213,,,,,,,,,,,,,0.0,,,,
N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CC2)c1=O,CID3000211,0.0,,,,,,,,0.0,,0.0,0.0,,,,0.0,
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccco1,CID747441,,,,,,,,,0.0,,,0.0,,,,,
Cc1cc(C(=O)N/N=C2\CC(=O)c3ccccc32)c(C)n1-c1ccccc1,CID4464486,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1,CID889442,,0.0,0.0,,,,,0.0,,,,0.0,,,,,
CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1,CID655262,,,,,,,,,,,,0.0,0.0,,,,0.0
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCC2)o1,CID3304199,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(SCc2cccs2)nc1=O,CID718023,,0.0,0.0,,,,,,,,,,,,,,
O=C(c1ccc(Nc2cccc(C(F)(F)F)c2)nc1)N1CCCC1,CID655263,0.0,,,,0.0,,0.0,,,,,,,,,,0.0
Cc1nc2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(C)c1Cc1cccc(Cl)c1,CID3243607,,,,,,,0.0,,,,,,,,,,
COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1,CID2354514,,,,,,,,,,,,,,0.0,0.0,,
CC1=CC(NC2CCCCC2)=N/C(=C2/C=CC=CC2=O)N1,CID5933386,,,,,,0.0,,,,,0.0,,,,,,
COc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1,CID3206295,,,,,,,,,,,0.0,0.0,,,,,
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1,CID2882108,,,,,0.0,,0.0,,,,,,,,,,
Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,CID1256693,,,,,,,0.0,,,,,,0.0,,,,
COC(=O)CSc1n[nH]c(-c2ccncc2)n1,CID715405,,0.0,0.0,0.0,,,,,,0.0,0.0,0.0,,,,0.0,
CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)NCc1ccccc1,CID1251844,,0.0,,0.0,,,,,,,,,,,,,
Cc1csc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,CID1312649,,,0.0,,0.0,,,,,0.0,,,0.0,,,,
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,CID3239590,,,,0.0,,,,,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccs1,CID2675234,,,,,,,,,,,,,,0.0,,,
O=C1OC(c2ccccc2)=C/C1=C/c1cccs1,CID2251647,,,,,,,,,,,,,,0.0,,,
Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCC3)c(=O)c21,CID3239597,,,,,0.0,,,0.0,0.0,0.0,,0.0,,,,,
O=C(COC(=O)c1ccccn1)NC12CC3CC(CC(C3)C1)C2,CID4397610,,,,,,,,,,0.0,,,,,,,
O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccc(Cl)cc1,CID2932787,,0.0,,,,,,,,,,,,,,,
Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,CID4878783,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c2c1C(c1c(C)[nH]c(C#N)c1C)C(C#N)=C(N)O2,CID3236869,,0.0,,,,,,,,,0.0,,0.0,,,0.0,
O=C1C2=C(CCCC2)C(=O)N1c1cccc(OCCBr)c1,CID1745119,,,,,,,,,,,,,,,0.0,,
O=C(NC(=O)c1ccc(Cl)c(Cl)c1)OC1CCS(=O)(=O)C1,CID3239599,,,,,,,0.0,,,,,,,,,,
O=C(CCCC(=O)N1CCCc2ccccc21)N1CCCc2ccccc21,CID1011182,,,,,,0.0,,,,,,,,,,,
COc1cc(CN(C)Cc2cc(=O)n3ccsc3n2)ccc1OC(F)F,CID2502748,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1,CID2986868,,,0.0,0.0,,,,,,,,0.0,,,,,0.0
Cc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2)n1,CID660944,0.0,,,0.0,,,,,,,0.0,,,,0.0,,
Cn1c(CC(O)(c2ccccc2)c2ccccc2)nc2ccccc21,CID914536,,,,,,0.0,,,,,,,,,,,
O=C(CNC1CCCCC1)N1CCc2ccccc2C1,CID2369619,,,,,,,,,,,,0.0,,,,,
Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1,CID11958785,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCCCCC1)c1ccco1,CID790432,,,,,,,,,,0.0,0.0,,0.0,,,0.0,
CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O,CID2216534,,,,,,,,,0.0,,,,,,,,
COc1cccc2c(=O)n(CC(=O)N3CCCCCC3)ccc12,CID2145342,,,,0.0,,,,,0.0,,,,0.0,,,,0.0
COc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1,CID990659,,,,,,0.0,,,,,,,,,,,
O=C(CCSc1ccccc1)NC1CCCC1,CID875577,,,,0.0,0.0,,0.0,,,0.0,0.0,,,,0.0,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1C(=O)c1ccc(Cl)cc1,CID2334569,,,,,,,,,,,,,0.0,,,,
O=C(c1ccccc1)c1ccccc1C(=O)N1CCCC1,CID208220,0.0,,,,,,,,,,,,,,,,
Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCC(N4CCCCC4)CC3)sc21,CID3241518,0.0,,,,0.0,,,,,,0.0,,,,,,
Cc1[nH]nc(N2CCCCCC2)c1[N+](=O)[O-],CID2865926,,,,,,,,,0.0,,,0.0,,,0.0,,
COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12,CID2159334,,,,0.0,,,0.0,,,,,,,,,,
Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12,CID1506964,0.0,,,0.0,0.0,,0.0,,,,,,,0.0,,,
Cc1nnc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)s1,CID2945819,,,,,0.0,,,,,,,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C=C(C)C(N3Nc4ccccc4N3)=CC2=O)cc1,CID9567398,,,0.0,,,,0.0,,,,,,,,,,
O=C(Cn1nnc(-c2cccs2)n1)NCc1cccs1,CID859226,,,,,,,,,,,,,,,0.0,,
CCN1CCN(C(=O)Cc2coc3cc(C)cc(C)c23)CC1,CID2243457,,,,,0.0,,0.0,,,0.0,,,,,,,0.0
Cc1ccccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,CID1316871,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(c1)c(C(O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C,CID3704812,,,,,,0.0,,,,,,,,,,,
Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1,CID3240096,,0.0,,,0.0,0.0,,,,,,,,,,,0.0
c1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1,CID3229279,,,,,,,,,,0.0,,,,,,,
COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(C)on1,CID1294300,,,,0.0,,,,,0.0,,,,,0.0,,0.0,0.0
CCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21,CID2122383,,,0.0,,,,,,,,,,0.0,,,,
O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1,CID2122382,,,,,,,,,,,,,,0.0,0.0,,
CCN1N=C(c2cc(Cl)sc2Cl)CSC1=O,CID823231,,,,,,,,,0.0,,,,,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID649506,,,,,0.0,,,0.0,,,0.0,,,,,0.0,0.0
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)CC1,CID649504,,,0.0,,,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,CID649505,,,,,0.0,,,,,,,,0.0,,,,0.0
c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1,CID2199997,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CC2CCC1C2,CID2947228,,,,,,,,0.0,,,,,,,,,
CC1CCCC(C(=O)O)N1C(=O)CCSC(=O)c1ccccc1,CID660171,,,,0.0,,,,0.0,,,,0.0,0.0,,0.0,,
CCN1CCN(C(c2ccc(OC)cc2)C(O)C(=O)c2c[nH]c3ccccc23)CC1,CID3920049,,,,,,,,,,,0.0,,,,,,
Cc1cc2ncn(C(=O)c3ccc4c(c3)OCO4)c2cc1C,CID660175,0.0,,0.0,,0.0,,,,0.0,,,,,,,0.0,
COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2Cc2ccco2)cc1,CID646858,,,,,,,,,,,0.0,,,0.0,,,
Clc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21,CID646850,0.0,0.0,0.0,,,,,,,,,,,,,,
Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2,CID646853,,,,,,0.0,,0.0,,,,,0.0,,,,
CC(C)(C)n1nnnc1C(c1cccs1)N1CCCC2(CCCCC2)C1,CID646852,0.0,,0.0,,,,,,,,,0.0,,,,0.0,
CCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C,CID646857,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,,0.0,,,,0.0
O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccnc1,CID2957285,,,,,,,,,0.0,0.0,,,,,,,
COc1ccc(CNC(=O)CCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1,CID5093553,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1,CID3782571,,,,,,,,,,,,,,0.0,,,
COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1,CID944930,,,,,,,,,,,,,,0.0,,,
C=CCN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21,CID5886258,,,,,,,,,,,,0.0,,,,,
Cc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)o1,CID721180,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCCCn1ccnc1,CID2964769,0.0,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,,,,0.0,0.0
COc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1,CID5766646,,,,,,,,,,,,,,,0.0,,
O=C(NCCc1csc(-c2cccnc2)n1)c1cccs1,CID5310012,,,,,,,,,,,,,0.0,,,,
Cn1c(=O)c2c(SCc3ccccn3)nc(C3CC3)nc2n(C)c1=O,CID5310011,,0.0,,,,,,0.0,,,,,,0.0,,,
Cc1c(C(=O)NCc2ccco2)sc2nc(-c3ccccc3)cn12,CID5310014,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,CID650140,,,,,,,0.0,,,,0.0,,0.0,,,0.0,
O=C(NCc1ccco1)C1CCCN1C(=O)NCc1ccccc1,CID650144,,,,,,,,,,,,0.0,,,,,
COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)c2ccccc12,CID2945487,0.0,,,,,,,0.0,0.0,,,0.0,0.0,0.0,,,
O=C(Cc1cccs1)Nc1nnc(SCC(=O)NC2CCCCC2)s1,CID650149,,,0.0,,0.0,,,,0.0,0.0,,0.0,,,,,
CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1,CID2945485,,,,,0.0,,,,,,,,0.0,,,,
Cc1ccc2c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)coc2c1,CID2546993,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1,CID2271538,,,,,,,,,,,,0.0,,,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID2963220,0.0,,0.0,,0.0,,,,0.0,,,,,,,0.0,
Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1,CID3434869,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccccc1)c1ccc(-c2ccccc2F)o1,CID1250015,,,,0.0,,,,0.0,,,0.0,,,,,,
C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C,CID1732491,,,,0.0,0.0,,,,,0.0,,,,,,,
Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12,CID658776,,,,,,,,,0.0,,0.0,,,,,,
Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccco2)n1,CID658775,,0.0,,0.0,,,,,,,0.0,,,,,,
O=C(CCSCCC(=O)N1CCCC1)N1CCCC1,CID2167108,,,,,,,,0.0,,,,,,,,,0.0
O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1,CID3235649,,,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,,,
CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N,CID3235640,0.0,,,0.0,,,,,,,0.0,,,,,,
CCOC(=O)Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1,CID3235641,,0.0,,,,,,,,,,,,,,0.0,
CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1,CID3235647,,,,,,,,0.0,,,,,0.0,,,,
O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCN(c2ccccc2)CC1,CID3235645,,,,,,,,0.0,0.0,,,,,,0.0,,0.0
O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]1,CID653417,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,
O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1ccc2c(c1)OCO2,CID653419,0.0,,0.0,,0.0,,,0.0,,,,,,0.0,,0.0,0.0
O=C(c1cc2c(s1)CCC2)N1C(=O)c2ccccc2S1(=O)=O,CID2353746,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,
Cc1c(NC(=O)CCC2CCCCC2)c(=O)n(-c2ccccc2)n1C,CID903148,,0.0,0.0,,,,,,,,,,0.0,,,,0.0
O=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1,CID844356,,,,,,,,,,,,0.0,,,,,
Cc1cc(=O)n(Cc2ccc(OC(C)C)cc2)c(=S)[nH]1,CID3157629,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1cccs1,CID3220531,,,,,,,,,,,,,,,0.0,,
Cc1cccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)c1,CID2849650,,,,,,,,,,,,,,0.0,,,
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12,CID2997981,,,,0.0,0.0,,,,,,,0.0,,,,,0.0
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1,CID2997980,,,,,,,,,0.0,,,,,,,,
O=C(NCCCn1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,CID2997983,,,,0.0,,,,,0.0,,,,0.0,,,,0.0
CCOC(=O)C1CCN(C(=O)COC(=O)CCOc2ccc(C)cc2)CC1,CID2997984,,,,0.0,,,,,,,,,0.0,,,,
Cc1sc2ncnc(OCC(=O)NCC3CCCO3)c2c1C,CID2997987,,,,0.0,,0.0,,,0.0,,,,,,,0.0,0.0
CC1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1,CID2997988,,,,,0.0,,,,0.0,,0.0,,,,,,
O=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2,CID646028,,,,,,,,,,0.0,,,,,,0.0,
COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)NC2CCCC2)cc1OC,CID646029,,,,,,,,,0.0,,,,,,,,
c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1,CID788565,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2,CID646021,,,,,,,,,,,,,,,0.0,0.0,
CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1,CID663466,,,0.0,,,,,,,,,,,,,0.0,
CN1CCN(NC(=O)CSc2ccc(Cl)cc2Cl)CC1,CID2350217,,,,,,,,,,,,,,,0.0,,
O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1,CID6263663,,,,,,,,,,,,,,,0.0,,
O=C(CCS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,CID2925292,,,,,,,,,0.0,,,,,,,,
O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1,CID847892,,,,,0.0,,0.0,,,,,0.0,0.0,,,,
CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21,CID5307112,,,,,,0.0,,0.0,,,0.0,,,,,0.0,
O=C(COc1ccc2ccccc2c1Br)NCc1ccccn1,CID1300205,,,,,,,,,,,,,,0.0,0.0,,
c1ccc2c(c1)nc1n2CCN1CCNC1CCCCC1,CID761901,,,,,,,,0.0,,,,,,,,0.0,
CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCC2)c1C,CID5309974,,,,,,,,,,0.0,,,0.0,,,0.0,
O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,CID5309973,,,,,,0.0,,,,,,,,,,,
Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)n1,CID5309971,,0.0,,,,,0.0,,0.0,,,,,,,,
Cc1ccc(NC(=O)N2CCC(c3nc4n(Cc5cccc(Cl)c5)[nH]nc-4c(=O)n3)CC2)cc1,CID656270,,,0.0,,,,,,,,,,,,,0.0,
CC(OC1=CC(=O)CCC1)C(=O)c1ccccc1,CID2831734,,,,0.0,,,,,0.0,,,,0.0,0.0,,,
O=C1C2C3C=CC(C3)C2C(=O)N1n1cnnc1,CID659812,0.0,,,,,,0.0,,,,,,,,,,
COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1,CID1848366,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,CID659818,0.0,,,,0.0,,,,0.0,,,,,,,,0.0
Cc1nc2sc3c(c2c(=O)o1)CCC3,CID650991,,,,,0.0,,,,,,,,,,0.0,,
Cc1cccc(C)c1Nc1nnc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1,CID3248736,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc2ncccn12)N1CCCCCC1,CID647378,,0.0,,,,,0.0,,,,,0.0,,,,,
O=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1,CID647372,,0.0,,,,,,0.0,,,,,,,,,
COc1nc(OC)nc(N2CCC(C(=O)NCC3CCCCC3)CC2)n1,CID647371,0.0,,0.0,0.0,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2,CID647374,,,,,,,0.0,0.0,,,,,0.0,,0.0,,
O=C(c1ccc(C(=O)N2CCCCCC2)cc1)N1CCCCCC1,CID730688,,,,,,,,,0.0,,,,,,,,
C=CCN(CC=C)c1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl,CID2405593,,,,,,,,,,,,,,,0.0,,
NC1=C/C(=C2\Nc3ccccc3S2)C(=O)C=C1,CID6098117,,,,,,,,,,,0.0,,,,,,0.0
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1,CID2963778,0.0,,,,,,,,0.0,,,,,,,,
c1ccc(-c2nc(-c3ccco3)cs2)nc1,CID2562136,,,,,,,,,,,,,0.0,,,,
CC1(C)CC(=O)C(=CNCc2ccccn2)C(=O)C1,CID747673,,,,0.0,,,,,,,,,0.0,,,,
c1ccc2cc3[nH]c(CN4CCCCC4)nc3cc2c1,CID768081,,,,,,0.0,,0.0,,,,,,,,,
Cc1cc2cc(CNC(=O)C3CCCC3)ccc2n1C,CID4610985,,,,0.0,0.0,,,0.0,,,,,,,,0.0,
COc1ccc2c(c1)CCc1c(C(=O)NC3CCCCC3)noc1-2,CID3245662,0.0,,,,0.0,,,,,,,,,,,,
c1cncc(Nc2nc(-c3cccnc3)cs2)c1,CID2215784,,0.0,,,,,,,,,,,,,,,0.0
O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2,CID3244137,,,,0.0,0.0,,,0.0,,,,,0.0,,,,
Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1,CID683651,,,,,,,,,,,,,,0.0,,,
CC1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21,CID6296662,,,,,,0.0,,,,0.0,,,,,,,
Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)n(C)c1=O,CID2121550,,,,,,,,,,,,,,,,0.0,
COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)cc4)c2=O)C(=O)CCC3)cc1,CID1090156,,,,,,,,,0.0,,,,,,,,
N/C(=N\OC(=O)c1cccnc1)c1ccccc1Cl,CID16189242,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1OC)C(=O)NC(C)=C(C(=O)OC(C)(C)C)C2O,CID2962022,,,,,0.0,,0.0,,,,,,,,,,
CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2c(C)nn1-c1cccc(Cl)c1,CID2962025,0.0,0.0,,,0.0,,0.0,,,,,,,,,0.0,
CCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1,CID4256066,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccco3)CC2)cc1,CID1420420,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccc1)Nc1nnc(/C=C/c2ccccc2)s1,CID5342012,,,,,,0.0,,,,,,,,,,,
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C31CCCC1,CID1420427,,,,,,0.0,,,,,,,,,0.0,,
Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,CID5307976,,,,,,0.0,,,0.0,,,,0.0,,,,
CN(Cc1ccccc1)c1nnc(N)s1,CID5307972,,0.0,,,,,,,,,,,,,,,
Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1,CID5308209,0.0,,0.0,,,,,,,0.0,,,,,,,
Cc1ccc(NC(=O)N(Cc2ccccc2)C(C)C2CC2)cc1,CID561509,,,,,,0.0,,,,,,,,,,,
O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,CID684082,,,,,,0.0,,,0.0,,,,,,,,
Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1,CID668468,,,,,,,,,,0.0,,,,,,,
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)oc1ccccc12,CID2228240,,,,,,,,0.0,,,0.0,,,0.0,,,
CCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,CID3242587,,,,,,,,,,0.0,,,,,,,
CN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1,CID3240700,,,,,,,,,,0.0,,,,,,,
CCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,CID3240706,0.0,,,,,,,0.0,,,,,,,,,
Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21,CID3242584,,,,,,,,0.0,,,0.0,,,,,,
Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3,CID5389516,,,,,,,0.0,0.0,,,,,0.0,,,,
Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1,CID849399,,0.0,0.0,,,,,,,,,,,,0.0,,
O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12,CID2922157,,,,0.0,,,,,,0.0,,0.0,0.0,,,,0.0
O=C(c1cccc(S(=O)(=O)NCCOc2ccccc2)c1)N1CCN(c2ncccn2)CC1,CID2961307,,,,,,,,,,,,,0.0,,,0.0,
COc1ccc(-c2cc(=O)c(C(=O)c3ccc(C)cc3)n[nH]2)cc1,CID1507586,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(=O)cc23)cc1,CID1034658,,,,,,,,,0.0,,0.0,,,,,,
N#Cc1c(SCc2ccccc2)nc(N2CCOCC2)c2c1CCCC2,CID2871813,0.0,,,,0.0,,0.0,0.0,,,,,,,,0.0,
O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2,CID984185,,,,0.0,0.0,,,,,,,,0.0,0.0,0.0,0.0,
Cc1noc(C)c1CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,CID984181,,0.0,0.0,0.0,0.0,,,,,,,,,,,,
C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1,CID948166,,,,,,0.0,,,0.0,,,,,0.0,,,
Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1Cc1cccs1,CID2126294,,,0.0,,,,,,,,,,,,,,
Cc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1,CID786193,,,,,,,,,,,,,,,0.0,,
CC1Cc2ccccc2N1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12,CID5767451,,,,,,,,0.0,,0.0,,,,0.0,,,
Cc1nc2ccccc2c2nc(NC(=O)Cc3ccccc3)nn12,CID845433,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,0.0,,
CC1CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1,CID2937307,,,,,0.0,,0.0,,,,,,,,,,
c1cc2c(cc1CN1CCOCC1)OCO2,CID783010,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc(-c2noc(=O)n2CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1,CID1435047,,,,,,0.0,,,,,0.0,,,,,,
O=S(=O)(NC1CCCC1)c1ccc(Br)s1,CID893383,,,,,,,,,0.0,,,0.0,,,,,
CCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1cc(C)ccn1,CID3208516,,,,,,,,,,,,,,,0.0,,
Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3C(=O)O)CC2)cc1,CID982175,,,,,,,,,,,,,,,0.0,,
CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCc3ccccc3C2)CC1,CID9551542,,,,,,,,,,0.0,,,,,,,
CCCN1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,CID9551543,,,,,,0.0,,,,,0.0,,,,,,
N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1,CID661535,,,,,,,0.0,,,,0.0,,,,,,
COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12,CID661537,,,0.0,,,,,0.0,,,,,,,,,0.0
O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCOCC1,CID661533,,,,,,,,,,,,,,,0.0,,
COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccncc1,CID662048,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
CSc1nc(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N,CID662044,0.0,0.0,0.0,,0.0,,,,,,,,,,,,
COC(=O)c1cc(Br)c(=O)n(-c2cc(C)on2)c1,CID662040,0.0,,,,,,,,0.0,,0.0,0.0,,,,,0.0
CC1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1,CID2531536,,,,,,0.0,,,,,,0.0,,,,,
CC(NC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccc2c(c1)OCCO2,CID4112244,,,,,,,,,,,,,0.0,,,,
CC(C/C=N/NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1,CID4049441,,,,,,,,,,,,0.0,,,,,
S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,CID972391,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1,CID2214213,0.0,0.0,,0.0,0.0,,,,0.0,0.0,,,0.0,0.0,,,
Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1,CID2214214,,,,,,,,,,,0.0,,,,,,
Cc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,CID5707079,,,,,,,,,,,,,,,0.0,,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C,CID2195956,,0.0,,0.0,,0.0,,,,,0.0,,,,,,0.0
O=C(O)CC(C(=O)OCCOc1ccccc1)N1CCOCC1,CID661719,,,,,,,,0.0,,,,,,,,,
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1,CID6293266,,,,,,,,,,,,,,,0.0,,
CC12COC3(C(=O)Nc4ccc(Cl)cn4)CC1CCC32C,CID2898129,,0.0,,0.0,,,,,,,,,0.0,0.0,,,0.0
CCc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,CID3241587,,,1.0,0.0,0.0,0.0,,0.0,,,,,,,,,0.0
Cc1cc(C)n(C(=O)c2cc3ccccc3c(=O)o2)n1,CID3237165,,,,,,,,0.0,,,,,0.0,,,,
Cc1ccc2c(c1)N(CC(=O)NC1CCCc3ccccc31)C(=O)CO2,CID3241580,,0.0,,,0.0,0.0,,,,,,0.0,,,,,
N#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccco1,CID2941936,0.0,0.0,,0.0,0.0,,,,,,,,,,,,
CC(/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)=C\c1ccco1,CID1764598,,,,,,,,,,,,0.0,,,,,
CCOc1ncccc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,CID2577001,,0.0,0.0,,,,,0.0,0.0,0.0,,,,,,,
CC(C)N1C(=O)CC(Nc2cccc3cccc(N)c23)C1=O,CID3931031,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,CID2098196,,0.0,,,,,,0.0,0.0,,,,,,0.0,0.0,
Cc1cc(C)nc(NCCCN2CCOCC2)n1,CID1646798,,0.0,,0.0,,,0.0,,,,,0.0,0.0,0.0,,,
O=C(Nc1cnccn1)c1cccnc1,CID1246866,,0.0,,0.0,,,,,,,,0.0,,,,,
Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1,CID4246039,,,,,,,,,,,,,,,0.0,,
Cc1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,CID2926136,,,,,,0.0,,,,,,,,,0.0,,
CC1(c2ccccc2)CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32,CID2981210,,,,,,,,,0.0,,,,,,,,
O=C(c1cccs1)N1CCN=C1SCc1ccccc1,CID3243391,,,,0.0,0.0,,0.0,,0.0,,,,,,,0.0,0.0
OC1(Cc2ccn[nH]2)CCCCC1,CID657539,,0.0,,0.0,,,,0.0,,,,0.0,0.0,,,0.0,
CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(N3CCCCC3)CC2)c1C,CID3238226,0.0,,,,,,,,,,,,,,,,0.0
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,CID2999154,,,,,,0.0,,,,,,,,,,0.0,
CCN(CC)S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,CID3243876,,,,,0.0,,,0.0,,,,,,,,,
O=C(Cn1nnc2ccccc21)OCc1ccccc1,CID854230,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2cc(N3CCCC3)n3ncnc3n2)cc1,CID644951,,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCN2CCOCC2)cc1,CID2274183,,,,,,0.0,,,,,,,,,,,
CN1C(=O)/C(=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)c2ccccc21,CID2274189,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C,CID2079383,0.0,,0.0,,,,0.0,0.0,,,,0.0,,,,0.0,
COc1ccc(-c2ccnc(SCC(=O)Nc3ccccn3)n2)cc1,CID3228888,,,,,,,,,0.0,,0.0,,,,,,
CCn1nnc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)n1,CID1091686,,0.0,,0.0,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccccc2)cc1,CID2187295,,0.0,,,0.0,,,0.0,,,0.0,,0.0,0.0,,0.0,
O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1C1CCCCC1,CID2947183,,0.0,,,,,,,,,,0.0,,,,0.0,
Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1,CID2999158,0.0,,,,,,,,0.0,0.0,,,0.0,,,,
N#Cc1ccsc1NC(=O)c1ccccn1,CID2525612,,,,,,,,,,0.0,,,0.0,,,,0.0
O=C(O)C1C2C=CC(C2)C1C(=O)NCCC1=CCCCC1,CID2862533,,,0.0,,,,,,,0.0,,,,,,,
Cc1cc(C)nc(SCc2nc3ccccc3n2C)n1,CID647603,0.0,,,0.0,,,0.0,,,0.0,,,0.0,,,0.0,
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2,CID2999032,0.0,,,,0.0,0.0,,,,,,0.0,,,,0.0,0.0
CC(=O)c1c(C)[nH]c(C(=O)OC2CCOC2=O)c1C,CID2999031,,,,,,,,0.0,,,,,,0.0,,,0.0
Cc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4)CC3)n2)o1,CID647607,,0.0,,,,,,,,,,,,,,,
O=C(Nc1nnc(CC(=O)N2CCCC2)s1)c1cnccn1,CID647605,,0.0,,,0.0,,0.0,,,,,,0.0,,,,
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C1COc2ccccc2O1,CID2999034,0.0,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0
Cc1c(C(=O)Nc2ccccc2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3,CID2999039,,,,,,0.0,0.0,,,,,,,,,0.0,
COc1nc(Cl)cn(-c2ccc(C)cc2)c1=O,CID849392,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1,CID459731,,0.0,,,,,,,,,,0.0,0.0,,0.0,0.0,
c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1,CID2100018,,,,,,,,,,,,,,0.0,,,
Cc1noc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C,CID613860,,0.0,,,,,,,,,0.0,,,,,,0.0
CSC1=C(C#N)C(=C2C=CC(=O)C=C2)C2=C(CCC2)N1,CID5428487,,,,0.0,,,,,,,,,,,0.0,,
C(=N/CCCN1CCOCC1)\c1ccc2c(c1)OCO2,CID1811671,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-n2nnc(-c3nccs3)n2)cc1,CID16066501,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1,CID5310198,,,,,,0.0,,,,,,,,,,,
O=c1nc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)[nH]c2ccccc12,CID1250933,0.0,,0.0,,,,,,,,,,0.0,,,0.0,
CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12,CID661714,,,,,,,,0.0,,,,0.0,,,,,
COc1ccc(Cl)cc1C(=O)CSc1nnnn1C1CCCC1,CID651176,0.0,,,0.0,0.0,,,,,,0.0,0.0,,,,,0.0
O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1,CID874891,,,,,,0.0,,,,,,,,,,,
O=C(CCC1(C(=O)O)CCC(=O)NC1)NCc1ccccc1,CID653992,,,,0.0,,,,0.0,,,,,0.0,0.0,0.0,,0.0
CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12,CID653996,,,,,0.0,,,,,,,,,,,,
CCOc1cc(S(=O)(=O)NCc2ccco2)c(OCC)cc1-n1cnnn1,CID653997,,,,,,0.0,,0.0,,0.0,,,,,,,0.0
Cn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1,CID16192036,,,,,,,,,,,,,,,0.0,,
COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc4c3OCCO4)C2)cc1,CID2937022,,,,,0.0,,,0.0,,,0.0,,,,,,
O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1,CID1643484,,,,,,,,,,,,,,,0.0,,
CCOc1ccc2c(c1)cc(CN(C(=O)CC)C1CCCCC1)c1nnnn12,CID655598,,,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1cccc(OC(=O)N2CCCCC2)c1)N1CCCCC1,CID655599,0.0,0.0,0.0,0.0,,,,,,,,,,,,,
O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,CID2204270,0.0,,0.0,,,,,,0.0,,0.0,0.0,,,,,0.0
COc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,CID3889772,,,,,,0.0,,,,,,,,,,,
CCn1c(C)nc2cc(C(=O)NNC(=O)Nc3ccc(Cl)cc3)ccc21,CID2324818,,,,,,,,,,,,,,0.0,,,
CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1,CID3150745,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nccs1)c1ccc(NC(=O)C2CCCCC2)cc1,CID879321,,,,,,0.0,,,,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1,CID659349,,,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1,CID659348,0.0,,0.0,,,,,,0.0,0.0,0.0,,,0.0,,0.0,
CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1,CID659343,,,0.0,,,,,,,,,,,,,,
Cc1cc(=O)oc(C)c1C(=O)N1CCN(C)CC1,CID659345,,,,0.0,,,,0.0,,0.0,0.0,,,,,,
Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)NCc1ccccc1,CID1355814,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)[nH]c(=O)c2c1C,CID2571429,,,,,0.0,,0.0,,,,0.0,,0.0,,,,
O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O,CID936498,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)c1c(NC(=O)C2=NC3=NC(C)CC(C(F)F)N3N2)sc2c1CCCC2,CID5767414,,0.0,,,,,,,,0.0,,,,,,,
Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCOCC1,CID5307481,,,,,,,,,,,,,,,,,0.0
CC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(CC(=O)N2CCOCC2)C1=O,CID655332,,,,,,,0.0,,,,,,,,,,
CCOC(=O)c1sc(C)c(C(=O)NC2CCCCC2)c1N,CID767205,,,,,,,,,,,,,,,0.0,,
CSC1=NCCN1C(=O)c1ccco1,CID4590313,,,,,0.0,0.0,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]1)NC1CCCCC1,CID5308905,,0.0,,,,,,,,,,,,,,0.0,
Cc1cc(N2CCCC2)n2nc(C)nc2n1,CID5308906,,0.0,,0.0,,,,,,,,,,,,,
Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1,CID4880179,,,,,,,,,,,,,,,0.0,,
COCCN1Cc2cccc(C(=O)NCc3cccnc3)c2C1=O,CID5308909,0.0,,,,,,,,,,0.0,,,,,,
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cnn1-c1ccccc1,CID5389304,,,,0.0,,,,,,,,,,,,,
CN(C(=O)C1=CC2=NC(c3ccco3)CC(C(F)(F)F)N2N1)c1ccccc1,CID5768188,,,,,,,,,,0.0,,,,,,0.0,
Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4c(c3)OCO4)C2)n1,CID649292,,,0.0,,0.0,,,,,,,,,,0.0,,
CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2,CID649297,0.0,,,,,,,,,0.0,,,,,,0.0,
COC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,CID649294,,0.0,,,,,,,0.0,,,,,,,,
Cc1nc2ccccc2c(=O)n1C1CCCCCC1,CID649295,0.0,0.0,,,,,,,0.0,0.0,0.0,,0.0,,,0.0,0.0
O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2,CID2382077,,,,,,,,,,,,0.0,,,,,
O=C(c1cccs1)N1C2CCC1CC(O)(c1cccnc1)C2,CID649299,,0.0,,,,,,,0.0,,,,,0.0,,,
CC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,CID107645,,,,,0.0,,,,,,,,,,,,
O=C(Nc1ccc2c(c1)nc1n2CCOC1)C1CCCCC1,CID665977,,0.0,,0.0,0.0,0.0,,,,,,,,,0.0,,
O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,CID2897417,,,,,,,,,,0.0,,,,,,,0.0
O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccncc1,CID155097,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2ccccc2C(NNC(=O)c2cccnc2)=N1,CID748264,,,,,,,,,0.0,0.0,0.0,,,,,,
O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccco1,CID1084669,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,CID1077698,,,,,,,,,,,0.0,,,,,,
N/C(=N\C(=O)c1ccccc1)N1CCOCC1,CID2932350,,,,,,,,,,,,0.0,,,,,
O=C(C1=CC(c2csc3ccccc23)CC(OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,CID16195762,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C,CID1339511,,,,,,,,,,,,0.0,,,,,
O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1,CID2932359,0.0,,,,,,,,0.0,,,0.0,,,,,
O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1,CID1932841,,,,,,,,,,0.0,,,0.0,,,,
Cc1ccc(-c2nc(Nc3ccccc3)n[nH]2)cc1,CID2951125,,,0.0,,,,,,,,,,0.0,,,,0.0
O=C(CNC(=O)c1cccs1)NCCN1CCN(Cc2ccccc2)CC1,CID3245188,,0.0,,,,0.0,,0.0,,,,,,,,,
O=C(NC1CCCCC1)c1cc(-c2ccco2)on1,CID3245181,0.0,0.0,,,,,,0.0,,,,,,,,,
O=S(c1ccc2ccccc2c1)c1cnns1,CID1478834,,,,,,0.0,,,,,,,,0.0,0.0,,
COc1ccc(S(=O)(=O)NCCC(=O)NCc2cccs2)cc1,CID3243759,,,,,0.0,0.0,,,0.0,,,,,,,,
Cc1ccc(CNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)o1,CID3243754,,,,,0.0,,,0.0,0.0,,,0.0,,,,,
COc1ccc(-n2nnc3c(SCc4ccccc4)ncnc32)cc1,CID3242402,0.0,,,,0.0,,0.0,0.0,,,0.0,,0.0,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,CID3242403,,,0.0,,,,,0.0,0.0,,,,,,,,0.0
COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC,CID3242406,,,,,,,,,,,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1,CID3242404,,0.0,,,,,,,,,,,,,,,
Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(C)CC4)C3)sc2n1,CID3242405,,0.0,,,,,,,,,,,,,,,
Cn1ncc(C#N)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,CID2962189,,,,0.0,,,,,,,,,0.0,,,,
c1ccc2c(-c3nn[nH]n3)cccc2c1,CID561201,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,CID4422234,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)OCc1ccccc1,CID2876217,,,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,
CCC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc43)ccc21,CID3237835,,,,,0.0,,,,,,0.0,,0.0,,,,
CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2,CID3237834,,,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,,,
Cc1ccc2c(c1)c1c3n2CCCNC3CCC1,CID2838744,,,,,,0.0,,,,,,0.0,,,,,
Clc1ncc(CN2CCN(Cc3ccccc3)CC2)s1,CID1479744,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)CSc2nc(=O)c(C)n[nH]2)no1,CID700581,,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,,
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1306797,,,0.0,,0.0,,,,,,,,,,,0.0,
CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,CID9550960,,,,,,0.0,,,,,0.0,,,,0.0,,
COc1ccc(C2=C(C#N)C(=O)OC2)cc1,CID2764477,,,,,,0.0,,,,,,,,,0.0,,
O=C(Cn1cc2c(n1)CCCC2)N1CCOCC1,CID5309073,,,0.0,,,0.0,,,,,,,0.0,,,,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,CID5308290,,,0.0,,,,,,,,,,,0.0,,,
Cc1ccc(C)c2c1cc(C)c1nnc(SCc3ccccn3)n12,CID859476,,,,,,,,,,,,,,0.0,,,
c1ccc(-c2cc(CSc3nc4ccccc4[nH]3)on2)cc1,CID1836620,,0.0,,,0.0,,0.0,,,,,,0.0,,,0.0,
CCOC(=O)N1CCC(NC(=O)Cn2ncc3c2-c2cc(C)ccc2OC3)CC1,CID5308296,0.0,,,0.0,,0.0,,,,,0.0,,,,,,
CCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1,CID943273,,,,,,,,,0.0,,,,,,,,
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1,CID3235975,,0.0,,,,,,0.0,,,0.0,,,,,,
Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)O)cc1,CID2517507,,,,,,,,,,,,,,0.0,,,
Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID1245284,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,,
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1,CID4100897,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C2COc3ccccc3O2)csc1N,CID2960346,,,,,0.0,,,,,,,,,,,,
O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCN(c2ccccc2)CC1,CID2966758,0.0,,,,,,,,,,0.0,,,,,,
Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCC1,CID672156,,,,,,,,,,,,,,,0.0,,
CCc1cccc2c(=O)c(C(=O)NCCN3CCOCC3)c[nH]c12,CID645279,,,,0.0,,,0.0,,,,,0.0,,,,0.0,
Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)no1,CID645272,,,,,,,0.0,0.0,0.0,0.0,,,0.0,,,,0.0
O=C1/C(=C\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C(=O)N1c1cccc(Cl)c1,CID5996778,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1,CID1320686,,,,,,,,,,,,,,0.0,,,
O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1,CID2978862,,,,,,,,0.0,,,,,,,,,1.0
N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O,CID1893077,,,,,,,0.0,,,,,,,,0.0,,0.0
O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21,CID2550345,0.0,,,,,0.0,0.0,0.0,,,,0.0,,,,,
CCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1,CID1096298,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,0.0,
CC(=O)N1CCN(CC(O)COc2ccc(OCc3ccccc3)cc2)CC1,CID2942933,,,0.0,0.0,,,0.0,,,,,0.0,,,,,0.0
COc1ccc(OCCOC(=O)c2cccs2)cc1,CID2095591,,,,,,,0.0,,,,,,,,,,
O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2N1,CID3236453,,,,,,,,,,,,,0.0,,,,
Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1,CID2313814,,,,0.0,,0.0,,,,,,,,,,,
Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1,CID893486,,0.0,,0.0,,,,,,,,,,,,,
CCOC(=O)/C=C1\Nc2ccccc2SC1=O,CID5541361,,,0.0,,,,,,,,,,,,,,
CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccnc3)nc2o1,CID2349735,,,,,,,,,0.0,,,,,,,,
CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1,CID2951126,,,,,,0.0,,,,,,0.0,,,,,
Cn1c(O)c(-c2ccccc2)c(=O)c2c1CC(C)(C)CC2=O,CID824918,,,,,,,,,,,,,,,0.0,,
Brc1cnc(N2CCCC2)nc1N1CCOCC1,CID889680,0.0,,,,,,0.0,,0.0,,0.0,,,,0.0,,0.0
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccco3)C2)cc1,CID2978514,,,,,,,,,,,0.0,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,CID2977625,0.0,0.0,,0.0,,,0.0,,0.0,,,,,,,,
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)NC2=S)cc1,CID1737582,,,,,,0.0,,,,,,,,,,,
Cc1cc2cc(CNC(=O)Cc3cccs3)ccc2n1C,CID5080692,,,,,0.0,,,0.0,,0.0,,,0.0,,,,
O=c1c2ccc(-c3nnc4n3-c3ccccc3SC4)cc2nc2n1CCCCC2,CID2100786,0.0,,,,0.0,,,,,,,,,,,0.0,
O=C(NCC1OCCc2ccccc21)c1ccco1,CID583866,,,0.0,,,,0.0,,0.0,,,,0.0,,,,
Cc1ccc(-n2cc(CNC(C)Cc3cnccn3)c(-c3cccc(C)c3)n2)cc1,CID16190294,,,,,,,,,,,,,,,0.0,,
O=C(c1cnsn1)N1CCC(CO)(Cc2cccc(F)c2)CC1,CID16190290,,,,,,,,,,,,,,,0.0,,
O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1,CID1202032,,,,,,,,,,0.0,,0.0,,,,,
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(Cl)cc2)cc1,CID1119933,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2,CID3160406,,,,,,,,,,,,0.0,,,,,
O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCC1,CID1477753,,,,,,,,,0.0,,,,,,,,
Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1,CID3160408,,,,,,,,,,,,,,0.0,,,
COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,CID3508056,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21,CID998899,,,0.0,,,,,,0.0,,,,,,,,
O=C1C=CC(=CNNc2ncc(Br)cn2)C=C1,CID5338781,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1,CID1285689,,,,0.0,0.0,,,,,,,0.0,,,,,0.0
O=S(=O)(N1CCCCC1)n1nnc2ccccc21,CID2216937,,0.0,,,,,,0.0,,,,,0.0,,,,
CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,CID2216933,,0.0,,,,,0.0,0.0,,,0.0,0.0,0.0,,,,0.0
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnco3)cc2)cc1,CID2372906,0.0,0.0,,,0.0,,,0.0,,,,,0.0,,,,
Cc1nc(C(=O)Nc2ccccc2Cl)cc2c1[nH]c1ccccc12,CID5405507,,,,,,0.0,,,,,,,,,,,
c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1,CID662253,0.0,0.0,,,0.0,,,,,,0.0,0.0,,,0.0,0.0,
CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12,CID2091082,,,0.0,,,,0.0,,,,0.0,,0.0,,,,
O=C1NCCN1CCNS(=O)(=O)c1ccc2ccccc2c1,CID715061,,0.0,,,,0.0,,,,,,0.0,,,,0.0,
Cc1ccc(CN2CCc3c(OCc4ccc(F)cc4)cccc3C2=O)cc1,CID2152064,,,,,,,,,,,,,,,0.0,,
O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1cccs1,CID2962322,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1COc2ccccc2O1,CID2898863,,,,,,,,,0.0,0.0,,,0.0,0.0,,0.0,
O=C(c1oc2ccccc2c1N1CCCCC1)N1CCCCC1,CID779278,0.0,,,,,,,0.0,,,,0.0,0.0,,0.0,,
COc1ccc(N2CCN(CCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)cc1,CID667202,0.0,,,,,,,,,,,,0.0,0.0,,,
Cc1cc2cc(CNC(=O)c3cc4ccccc4o3)ccc2n1C,CID3244822,0.0,,0.0,,0.0,0.0,,,,,,,0.0,,,0.0,0.0
Cc1ccc2c(c1)NC(=O)C(N1CCOCC1)(C(F)(F)F)O2,CID3244826,,,,,,,,,,,,,,,,,0.0
O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1,CID693067,,,,,,,,,0.0,,,,0.0,,,,
Clc1ccc(Cc2noc(-c3cccs3)n2)cc1,CID873063,,0.0,0.0,,0.0,,,,,0.0,,,0.0,,,,0.0
C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1,CID4036655,,,,,,,,,,,,,,0.0,,,
COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1,CID649900,0.0,,,,,,0.0,0.0,,,,,,,,,0.0
Cc1c(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(=O)n(-c2ccccc2)n1C,CID2909267,,0.0,,,0.0,,,,,,,,0.0,,,,0.0
CN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1,CID5206725,,,,,,0.0,,,,,,,,,,,
Nc1nc(NCc2ccco2)nn1-c1ccccc1,CID884997,0.0,,,0.0,,,,0.0,,,,,,,,0.0,
CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCc1cccs1,CID2477283,,,,,,,,,,,,,,,0.0,,
COn1c(SCc2cccnc2)nc2ccccc2c1=O,CID664784,,0.0,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0
Cn1ncc2c1ncn1nc(COc3ccc4ccccc4c3)nc21,CID664782,,,0.0,0.0,,0.0,,0.0,,,0.0,,,,,,
CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2,CID2231071,,,0.0,,,,,,,,,,,,,0.0,0.0
O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1,CID1301366,,,,,,0.0,,,,0.0,,,,,,,
O=C(N/N=C/c1ccccc1Cl)c1n[nH]c2c1CCCC2,CID687699,,,,,,,,,,,,,,0.0,0.0,,
O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)NCc1ccco1,CID1179211,,,,,,,0.0,,0.0,0.0,,,0.0,,,,
CC(=O)CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21,CID2918701,,,0.0,,,,,,,,0.0,,0.0,,,,
CCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,CID2570645,,,,,0.0,,,,,,,,,,,0.0,
Cc1ccc2c(CC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)coc2c1,CID2570643,,0.0,0.0,,,,,,,,,,,,,0.0,0.0
N#Cc1nc(-c2ccco2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID663839,0.0,,,,,,,,,,0.0,,0.0,,,,
Cc1c(NC(=O)CC2CC(C)OC2=O)c(=O)n(-c2ccccc2)n1C,CID663833,,,,,0.0,,,0.0,,,,,,,,0.0,
CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O,CID2906351,,,,,,,,0.0,0.0,,,,,0.0,,,
CCN1CCN(c2ccc(NC(=O)c3cccc4ncccc34)cc2)CC1,CID644850,0.0,0.0,0.0,,,,,0.0,,,0.0,0.0,0.0,,,0.0,
O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1,CID644856,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,,0.0,,0.0,,,
O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1,CID4279066,,,,,,,,,,0.0,,,,,,,
COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1OC,CID2274265,,,,,,0.0,,,,,,,,,,,
CCC(=O)Nc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCCCC3)n2)cc1,CID648698,0.0,,,0.0,,,,,,0.0,,0.0,0.0,,,,
Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1,CID648690,,0.0,,0.0,,,,,,0.0,,,,,,,0.0
Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,CID2851670,,0.0,,,,,,,,,,,,,,,0.0
CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c3c(C)c(C)sc3n2)n1,CID1611638,,,,,,,,,,,,0.0,,,,,
CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21,CID11957287,,,,,,0.0,,,,,,,,,,,
Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,CID11957289,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1ccc(/C=N/n2cnc3ccccc32)s1,CID936916,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc(NC(=O)CCN2CCOCC2)c(C(=O)OCC)c1C,CID1182906,,,0.0,,,,,0.0,0.0,,,,0.0,,,0.0,
Cc1cc(C)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1,CID653814,,,,,,,0.0,,,0.0,,,,,0.0,,
Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n2ncnc2n1,CID653813,,,,0.0,,,,,,,,,,,,,
O=C(O)c1ccc2c(c1)nnn2C1CCCCC1,CID653819,,,,,,,,,,,,,0.0,0.0,0.0,,
COc1ccc2c(c1)OC(c1ccc3c(c1)OCO3)C(OC(=O)Nc1cc(OC)c(OC)c(OC)c1)C2=O,CID9548110,,,,,,,,,,,,,,,0.0,,
CC1(C)Cc2nc3oc4c(=S)nc[nH]c4c3cc2CO1,CID666925,,,,,,,0.0,,,,,,0.0,,,,
O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2,CID1225103,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1,CID3239664,,,0.0,,,,,,,0.0,,,,,,,
CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)c1ccccn1,CID3239666,,,,,0.0,,0.0,0.0,0.0,,,,,,,,
O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2,CID3239667,0.0,,,,,,,,,,,,,,,0.0,
CCOc1ccc(-c2nc(=O)o[nH]2)cc1,CID3239661,,,,,,,,0.0,,,,,0.0,,,,
O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccccn1,CID3239662,0.0,,,,,,,,,0.0,,,,,,,
O=C(N1CCCCC1)C1(c2ccccc2)CCOCC1,CID649168,,,,,,0.0,,,,,,,,,,,
O=C1C(=CNCCCN2CCCC2=O)C(=O)c2ccccc21,CID649160,0.0,0.0,,0.0,,0.0,,,,,,,,,,,
COc1ccc(C2CCN(Cc3cccnc3)CC2O)cc1,CID649162,0.0,,,0.0,,,,,0.0,,,,,,,,
O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2oc1=O,CID649164,,,,,,,,,0.0,0.0,,,,,,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1,CID2867567,,,0.0,0.0,,0.0,,,,0.0,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,CID2956931,,,,,0.0,,0.0,,,,,,,,,,
CSc1ccc(/C=N/NC(=O)c2sccc2C)cc1,CID841409,,,,,,,,,,,,,,0.0,,,
COc1cccc(OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1,CID663418,,0.0,0.0,,,,,,,,,,,,0.0,,
O=C(CCSCCC(=O)NCc1ccco1)NCc1ccco1,CID557197,,,,,,,0.0,,,,,,0.0,,,0.0,
CC(C)(C)n1nnnc1CN1CCC(NC(=O)NC2CCCCC2)CC1,CID655419,,0.0,0.0,,,,,,,,,,,,,0.0,
O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1,CID655414,,,,,,,,,,0.0,,,,,,,0.0
COc1cccc2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c(=O)oc12,CID655411,,,0.0,,,,,,0.0,,,,0.0,,,,
c1ccc2cc3[nH]c(CN4CCOCC4)nc3cc2c1,CID655413,,,,0.0,,,0.0,,,,,0.0,,,,,
Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID655412,,0.0,,,0.0,,,,,,,,,,,0.0,0.0
O=C(Cc1coc2ccc3ccccc3c12)Nc1nccs1,CID2129759,,,,,,,,,,,,0.0,,,,,
COc1nc(N)nc(CC(=O)C2CC2)n1,CID3237888,,0.0,,,,,,,0.0,0.0,,,0.0,,0.0,,
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,CID16559,,,0.0,,,,,0.0,,,,0.0,0.0,,,,
CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C,CID3237882,0.0,,0.0,,0.0,,,,0.0,,,,,,,,
CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O,CID3237886,,,0.0,,,,,0.0,,,,,,,,,
Cc1csc2nc(CNC(=O)C3CCCCC3)cn12,CID5310431,,,0.0,,,,0.0,,,,,,,,,,
Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O,CID5310432,,,,0.0,,,,0.0,,,,,,,,,
CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,CID5310439,,0.0,,,,,,,,,,,,,,,
CC(NC(=O)C1CCCCC1)C(c1cccs1)N1CCOCC1,CID5310438,,,,0.0,,,,,,,,,,,,,
CN(CC(=O)N1CCCCC1)S(=O)(=O)c1cccc2cccnc12,CID5308207,,0.0,,,,,,,,,,,,,,,
O=C(CN1CCOc2ccccc21)NC1CC1,CID4668364,,,,,,,,,,,0.0,,0.0,,,,
O=C1CN(C(=O)COC(=O)Cc2ccsc2)c2ccccc2N1,CID2104995,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,
Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC1CCCO1,CID3894146,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)C/C(=N/c2ccc3[nH]c(=O)[nH]c3c2)C1,CID727357,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,
COC1=CC=C/C(=C\NNC(=O)C(=O)N2CCCC2)C1=O,CID5335142,,,,,,0.0,,,,,,,,,0.0,,
CCN(CCNC(=O)Cn1cc2c(n1)CCCC2)c1ccccc1,CID5307529,,0.0,,,,,,,,,,,,0.0,,,
CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1,CID5307523,,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,CID5307527,,,,,,,,,,0.0,,0.0,,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccnc2)C1,CID5307526,,,,,,,,,,,0.0,,0.0,,,0.0,
CC(=O)NC1(c2ccccc2)CCN(Cc2nnnn2C(C)(C)C)CC1,CID654768,,0.0,,,,,,,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)N2CCOCC(=O)NCCOCCNC(=O)COCC2)cc1,CID654766,,,0.0,,,,0.0,,,,,,,,,,0.0
O=C(NC1CCCC1)c1cccc(NC(=O)c2ccco2)c1,CID1262877,,,,,,,,,0.0,0.0,,0.0,,,,,
COC1=CC=C/C(=C\NNc2nc(N3CCCC3)nc(N3CCCC3)n2)C1=O,CID5792239,,,,,,,,,0.0,,,,,,,,
O=C(CSc1cccc2cccnc12)N1CCCC1,CID975656,,,,0.0,,,,,,,,,,,0.0,0.0,
Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2cccnc2)cc1,CID3245218,0.0,,,,0.0,,,0.0,,,,,,,,,
CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,CID5185617,,,,,,,,,,,,,,0.0,,,
Cc1nc(CC(=O)Nc2nc(-c3ccccc3)cs2)cs1,CID2573186,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,,,
Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1,CID2064352,,0.0,,0.0,,,,,0.0,,,0.0,,,,0.0,
Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1,CID938501,,,,0.0,,,0.0,,,,,,,,,,
Cc1cc(C)n(C(=O)CCCCCCCC(=O)n2nc(C)cc2C)n1,CID2393832,,,,,,,,,0.0,0.0,,,,0.0,,,
O=C(CCSCc1cccc(Cl)c1)NCCc1ccc(Cl)cc1,CID4083155,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(c1)sc1ncc(NC(=O)c3ccccc3)c(=O)n12,CID2224046,0.0,,,0.0,,,0.0,,,,0.0,0.0,,,,,
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccs1,CID5170075,,,,,,,0.0,,,,0.0,,,,,,
COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,CID1367688,,,,,,,,,,,,,,0.0,,,
O=C(N1CCOCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,CID1302021,,,0.0,,,,,0.0,,,,,0.0,,,,
CN(C)S(=O)(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,CID1302022,0.0,0.0,,,,,,,,,,,,,,,0.0
COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O,CID1079729,,,,,0.0,,0.0,,,0.0,0.0,,,0.0,,,
Cc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,CID987668,,,,,,,,,,,,0.0,,,,,
O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1,CID2938885,0.0,,,,,,,0.0,0.0,,,,,0.0,,,
O=c1c2c([nH]c3ccccc13)C(=C1CCCC1)CC2,CID685883,,,0.0,,,0.0,0.0,0.0,,1.0,0.0,,0.0,,,0.0,
COc1ccc(C(CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1,CID2998211,,0.0,,,,,,,,,,,0.0,,,,0.0
Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)noc3C)c2C)cc1,CID2998213,,,0.0,,0.0,,,,0.0,,,,,,,,
O=c1ccc(=O)n2n1CC(O)C2,CID2998214,,0.0,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1,CID2998216,,,,,,,,0.0,0.0,,0.0,,,,,0.0,
C/N=c1\scc(-c2ccc(Br)cc2)n1C,CID824460,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID1164175,,,,,,,,,,,,,,0.0,0.0,,
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1,CID657666,,,,0.0,,,,,,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)C1=COCCO1,CID2318867,0.0,,0.0,0.0,,,,,,,,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccco2)cc1,CID1287570,,,,,,,,,,,,,,0.0,,,
O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2,CID661716,,,0.0,,,,,,0.0,,,0.0,,,,,
S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1,CID4193436,,,,,,,,,,0.0,0.0,,,,,,
CCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)sc(C)c1C,CID2921003,,,,,0.0,,,,,,,,0.0,,,,
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12,CID661695,,,,,,,,,,,,,0.0,,,,
O=C1NC(c2ccc(Cl)cc2)=COc2ccccc21,CID1478113,,,,,,,,,,,,,,0.0,,,
CCN1CCCC1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C,CID3243658,,,,,,,0.0,,,,,,,,,,0.0
O=C(Cc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1,CID1452648,,,,,,,,,,,,,,,0.0,,
COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,CID3243650,,,,,,0.0,,,,,,,,,0.0,,
CSc1nsc(SC)c1NC(=O)OCC1CCCO1,CID3243652,,,,,0.0,,,,,,,,0.0,,,,
O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,CID3243654,,,,,,,,,,,,,,,,0.0,0.0
CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,CID2896464,,,,,,,,,,0.0,,,,0.0,,,
NC(=O)C1CCN(C2OC(=O)c3ccccc32)CC1,CID662257,0.0,0.0,,,0.0,,0.0,,,,,,,,,,
CCc1nc(N)c(C#N)c(-c2ccncc2)c1C,CID662252,,,,0.0,,,,,,,,,0.0,0.0,,,
Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc1,CID3242304,,0.0,,,,,,0.0,,,,,,,,,
O=C1OC(c2ccccc2)=C/C1=C/N1CCCCC1,CID3242307,0.0,,,,,0.0,,0.0,,,,,,,,,
O=C(O)C1CCCN1C(=O)c1cncc(Br)c1,CID2849233,0.0,,,,,,,,0.0,,,,,,,,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21,CID3242300,,,,,,,,,0.0,,,,,,,0.0,0.0
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC,CID3102518,,,,,,0.0,,,,,,,,0.0,,,
CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O,CID2828497,,,,,,,,,,0.0,,,,,,,
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1,CID2367926,,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,,
O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCCc2ccccc21,CID2394755,,,,,,,,,,0.0,0.0,,,,0.0,,
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccs1,CID1091676,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,,,
O=C(CN1CCN(c2ncccn2)CC1)N1CCc2ccccc21,CID2351747,,,,,,,,,,,,,,,0.0,,
c1ccc2c(-c3nc(C4CCCCC4)no3)cc(-c3ccncc3)nc2c1,CID3236759,,0.0,0.0,0.0,,,0.0,,,,,,,,,,
COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1,CID656020,,,0.0,,,,,,,0.0,0.0,,,,,,
O=C(NCCN1CCCC1=O)Nc1ccccc1,CID741243,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,,
O=C(NCc1ccco1)c1ccc(CN2CCOCC2)cc1,CID800496,,,,,,,0.0,,0.0,,0.0,0.0,,,,,
CC1(C)CC(=O)C(=CNc2ccncc2)C(=O)C1,CID741249,,,,0.0,,,0.0,0.0,,,,0.0,,,,,0.0
Cc1ccc2c(c1)N(CCC(=O)NCC1COc3ccccc3O1)C(=O)CO2,CID3241652,,,,,,,,0.0,,,,0.0,,,,,
Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1,CID3241653,,,,,,,,,0.0,,,,,,,,
CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccccn1,CID3237419,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)CCC2,CID3241655,,,,,,,,,,0.0,,,0.0,,,,0.0
CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1,CID3237414,,,,,,,,,,0.0,0.0,,0.0,,,,
O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1,CID2881340,,,,,,,,0.0,,,,0.0,,,,,
O=C1Nc2ccccc2C(O)(C(=O)N2CCCCC2)N1c1ccccc1,CID2828274,,,,,0.0,0.0,,,0.0,,,,,,,,
O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1,CID5360356,,,,0.0,,,,,,,,,,,,,
CC(=O)N1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1,CID16188973,,,,,,,,,,,,,,0.0,,,
CC(C)(C)CN1CCNC(=O)C1CC(=O)NCc1cccc(-n2cccn2)c1,CID16188976,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C,CID774300,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
O=C(N/N=C/c1ccc2c(c1)OCO2)C1COc2ccccc2O1,CID2837216,,,,,,0.0,,,,,,,,,,,
NC(=O)C1CCN(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1,CID2399286,,,,,,,,,,,,,,,0.0,,
O=C(c1cccnc1Cl)N1CCOCC1,CID2063428,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,CID2926746,,,,,,,,0.0,,,,,,,,,
O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2,CID4197881,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,CID4609482,,,,,,0.0,,,,,,,,,,,
Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,CID990970,0.0,,,0.0,0.0,,,,,,0.0,,,0.0,,,0.0
CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1,CID2375556,,,,,,,,,,,,,,,0.0,,
Nc1oc2cc(=O)ccc-2cc1C(=O)Nc1nc2ccccc2s1,CID839689,,,,,,,,,,,,,,0.0,,,
S=C(NCc1ccccc1)NCC1COc2ccccc2O1,CID2877823,,,,,,,,,,,,0.0,,,0.0,,
CC12CCC(C(=O)NC3CCCC3)(CC1=O)C2(C)C,CID2974492,,,,,,,,0.0,,,,,,,,,
O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCOCC2)cc1,CID1737283,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1,CID5099069,,,,,,,,,,,,,,,0.0,,
O=C(Cn1c(-c2cncs2)nc2ccccc21)NCCc1ccccc1,CID611858,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,,0.0,0.0
CC1(C)NC(=O)N(CCOCCOc2cccc(Oc3ccccc3)c2)C1=O,CID2216018,,0.0,,,,,,,0.0,,,,0.0,,,,
O=C1c2ccncc2C(=O)N1CNc1ccc(Cl)cc1,CID2133503,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,CID1219643,,,,,0.0,,,,,0.0,,,,,,,
CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)CN3CCCC3=O)C2)cc1,CID16191048,,,,,,,,,,,,,,,0.0,,
O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1,CID1244298,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,,0.0,0.0
O=C1CCCCN1CCc1c[nH]c2ccccc12,CID824899,,,,,,,,,,0.0,,,,,,,
C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(C)o1,CID3098286,,,,,,,,,,,,0.0,,,,,
COc1ccc(OCCC(=O)N2CCCCC2)cc1,CID974861,,,,,,,0.0,,0.0,,0.0,,,,,,
COc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1,CID2125161,,,,,,0.0,,,,,,,,,,,
N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2,CID838555,,,,,,,,,0.0,0.0,,,,,,,
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2,CID713725,,,,,,,,,0.0,,,,,,,,
CCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2CCCO2)cc1OC,CID3236913,,,,,0.0,,0.0,,0.0,,,,0.0,,,,
Brc1cnc(N2CCCCC2)nc1N1CCOCC1,CID890559,,,,,,,,,0.0,,0.0,0.0,,0.0,0.0,,
Cn1c(CCN2CCCCC2)nc2cc(NC(=O)NC3CCCCC3)ccc21,CID665905,,,,0.0,,0.0,,,0.0,,0.0,,,,,0.0,
Clc1cccc(Cl)c1Cn1cnc(NCc2ccco2)c2ncnc1-2,CID665906,0.0,0.0,,,,,,,,,,0.0,0.0,,,,
CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1,CID2234251,,,,,,,,,0.0,,,,,,,,
S=c1sc2c(N3CCN(Cc4ccccc4)CC3)ncnc2n1-c1ccccc1,CID1068343,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2onc(C)c12,CID2088732,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,CID618980,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C2CC2)C1,CID16190312,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,CID4321955,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1,CID1503192,0.0,0.0,0.0,,,,0.0,,,,0.0,,,0.0,,,
CC1(C)Cc2nc3sc4c(N5CCCC5)nnnc4c3cc2CO1,CID817283,,,,,,,,,,,,,,0.0,,,
Cc1cc2c(cc1C)-c1nnc(-c3ccc4ccccc4n3)n1C(C)(C)C2,CID1394787,,,,,,0.0,,,,0.0,,,,,0.0,,
c1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1,CID1111827,,,,,0.0,,,,,,,,,,,,
O=c1oc2c(CN3CCOCC3)c(O)ccc2c2ccccc12,CID5392010,,,,,,,,,,,,0.0,,,,,
COC(=O)c1sccc1NC(=O)c1ccc2c(c1)OCO2,CID670450,,,,,0.0,,,,0.0,,,,,,,0.0,
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1,CID2124214,,0.0,,0.0,,,0.0,,,,,,0.0,,,,
C=CCn1c(C)cc(C(=O)COC(=O)COc2ccccc2C#N)c1C,CID2124211,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,0.0,
N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,CID1112346,,,,,,,,,,,,0.0,,,,,
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)no1,CID1093288,,,,0.0,,,,0.0,0.0,,,,,,,,
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1)N1CCCCC1,CID647891,,,,,0.0,,,,0.0,,,,,,,,
Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,CID666459,,,,,,,,,,,,,,,,0.0,
Cn1cccc1CNCCc1ccccc1F,CID666453,,0.0,,,,0.0,0.0,,,,,0.0,,,,,0.0
Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,CID12005840,,,,,,,,,,,,,,,0.0,,
O=C(CCNc1n[nH]c(=O)[nH]c1=O)N1CCOCC1,CID655160,,,,0.0,,,,,0.0,,,,,,,,
O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1,CID2402962,0.0,0.0,,,0.0,,,,,,,,,,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,CID3239916,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,,,,,,
O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1,CID837064,,,0.0,0.0,0.0,,,,,,0.0,0.0,,,,,
Cn1c2c([n+]([O-])c1-c1ccccc1)/C(=N/O)CCC2,CID872551,,,,,,0.0,,,,,,0.0,,0.0,,,
COc1ccc(Cl)cc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,CID1296211,,,,,,0.0,,,,,,0.0,,,,,
CCCCOc1ccc(C(O)(CCC)CCN2CCOCC2)cc1,CID648977,,,0.0,,,,,,,,,,,,,,
CCc1c(C)n2[nH]c(C)cc2nc1=O,CID648970,,,,,,,0.0,,,,,0.0,,,,,
O=C1CC(C(=O)N(CC2CCCO2)C(C(=O)NC2CCCCC2)c2ccncc2)CS1,CID648972,,,,0.0,,,0.0,0.0,0.0,,,,0.0,0.0,,,
Cc1nn(C)c(C)c1NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1,CID648973,0.0,,,,,,,,,,,,0.0,,,0.0,0.0
CCCCn1nc2cc(C(=O)NCC3CCCO3)ccc2c1OCC,CID11958463,,,,,,0.0,,,,,,,,,,,
CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1,CID5916190,,,,,,,,,,,,,,,0.0,,
COc1nn(C(C)C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-],CID4113351,,,,,,,,,,,,,,0.0,,,
CC12CCC(C(=O)O)(c3nc(C#N)c(C#N)nc31)C2(C)C,CID663351,,,0.0,,,,,,,,,,,,,,
O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2,CID2940291,0.0,,0.0,0.0,,,,,,,,,,,,,
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,CID5983,,,,,,,,0.0,,,,,,,,,
CCOc1cc2[nH]c(=O)n(CCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC,CID4109606,,,,,,,,,,,0.0,,,,,,
Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C,CID654217,,0.0,,,,0.0,,,,,,0.0,0.0,,,,
Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1C,CID654212,0.0,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,0.0,
Cc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1,CID2148794,,,,,,,,,,,,0.0,,0.0,,,
CCOc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)noc2C)cc1,CID5309468,0.0,,0.0,,,0.0,,,,,,,,,,0.0,
Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,CID2555775,,,,,,,,,,,,,,,0.0,,
CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C2(CCC(C)CC2)OC1=O,CID5309464,,,,,,,,0.0,,,,,,,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCCN4CCOCC4)C3)ccc21,CID5309467,,,,,,,,0.0,,0.0,,,0.0,,0.0,,
Cc1cccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1C,CID5309461,0.0,,,,,,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(C2CCCC2)CC1,CID5309463,,,0.0,,,,,,,,,,,,,0.0,
CC(C)(C)C(=O)C(Oc1cccc2nonc12)n1cncn1,CID663979,,0.0,,0.0,,,,,,,,,,,,,
O=C(NC1(C(F)(F)F)NC(=O)N(CC2CCCCC2)C1=O)c1ccco1,CID663976,,,0.0,,0.0,,,,0.0,,,,,,,,0.0
N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCN1CCOCC1,CID663974,,0.0,,,,,,0.0,,,0.0,,,0.0,,,0.0
O=C(O)C1C2C=CC(C2)C1C(=O)OCc1ccccc1,CID2919352,,,,,,,0.0,,,0.0,,,,,,,0.0
O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1,CID719993,0.0,0.0,,,,,,,,,,0.0,0.0,,,,
COc1ccc2c(c1)-c1nc(N/C=C3\C(=O)C=Cc4ccccc43)sc1CC2,CID5445832,,,,,,,,,,,,,,,0.0,,
CCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O,CID2089613,,,,,,,,0.0,,,,,,,0.0,,
O=C(Nn1cnnc1)c1ccccc1-c1ccccc1,CID976233,,0.0,0.0,,,,,,,,,0.0,0.0,,0.0,,
Cn1c(=O)c([N+](=O)[O-])c(Oc2ccccc2)c2ccccc21,CID779355,,,,,,,,,,,,,,,0.0,,
O=C(CSCc1ccc(Br)cc1)N1CCCC1,CID848427,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(=O)NC(C)(C)C)n1C1CCCCC1,CID848422,,,,,,,,,,,,,,0.0,,,
Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1,CID653135,0.0,0.0,0.0,,,,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCCn1nnc(-c2ccc(N3CCOCC3)cc2)n1,CID653136,,,0.0,,,,0.0,,,0.0,,,,,,,
CC(C(=O)NCc1cccnc1)N1C(=O)c2ccccc2C1=O,CID653138,,0.0,0.0,,0.0,,,0.0,,,,,0.0,,,,
N=c1nc(N2CCCCC2)cc(N)n1O,CID4201,,0.0,,,,,0.0,,,,,,0.0,,,0.0,
CCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2,CID4057541,,,,,,0.0,,,,0.0,0.0,,,,,,
CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,CID3238875,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)s1,CID2334463,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,0.0,,
C/C(=C\c1ccco1)C1Nc2cccc3cccc(c23)N1,CID1990994,0.0,,,,,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,
O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1,CID648156,,,0.0,,,,,,,0.0,0.0,,,,,,
O=C(CCN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccccn2)CC1,CID3242672,,0.0,,,,,,0.0,,0.0,,,0.0,,,,
CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12,CID3242679,,,,,0.0,,,,,,0.0,,,,,,0.0
COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O,CID3242678,,,,,0.0,,,0.0,,,0.0,,,0.0,,0.0,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC,CID2998154,,,,,,,,,,0.0,,,,,,,
S=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1,CID891086,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,0.0,
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccccc34)C2=O)c1,CID5349584,,,,,,0.0,,,,,,,,,,,
O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1,CID2999411,,,,,,,,,,,,,,,0.0,,
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,CID2999413,,,,,0.0,,,1.0,,,,,,,,,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,CID2999412,,,,,,,0.0,,,,0.0,,,,,,
COC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(C)=O)C(F)(F)F,CID2967098,,,,,,,,,0.0,,,,,,,,
COc1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC,CID1071294,,,0.0,0.0,,,,0.0,0.0,,,,,,,,
O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,CID2999416,,,0.0,,,,0.0,,0.0,,,0.0,,,,,
CCOc1c(Br)cc(C2NS(=O)(=O)N=C3CCCCCN32)cc1OC,CID2999419,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
Cc1ccccc1NC(=O)NCCCN1CCCC1,CID2967096,,,,,,,,,,,,0.0,,,,,
OC(Cn1cncn1)(c1ccccc1)c1ccccc1,CID156749,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)n(C(=O)c2ccncc2)n1,CID645025,,0.0,,,,,,,0.0,,,,0.0,,,,
Nc1c(C(=O)NC2CCCC2)sc2nc(-c3cccs3)ccc12,CID645027,,,,,0.0,,,,,,,,,,,,
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CC1,CID3244700,,0.0,,,0.0,0.0,,,,,0.0,,,,,0.0,
CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C,CID3241329,0.0,,,,0.0,,,,,,,0.0,,,,,
Cc1nn2c(nc1=O)SCC(c1ccccc1)=N2,CID975999,,,,,,,,0.0,,,,,,,0.0,0.0,
O=C(c1cccs1)N1CCN=C1SCc1cccnc1,CID3241322,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,,
O=C(O)CC(C(=O)NCc1ccccc1)C1CCCO1,CID659185,,,,0.0,,,,,,0.0,,,,0.0,,,0.0
CC(=O)Nc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,CID1303248,,,,,,,,,,,0.0,,,,,,
O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1,CID2059324,0.0,,,,,0.0,,,,,,0.0,,0.0,0.0,,0.0
Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1,CID2532198,,0.0,0.0,,0.0,,,0.0,,0.0,0.0,,,,,,
O=C(COc1ccc2ccccc2c1)NNC(=O)Cc1cccc2ccccc12,CID1103489,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cc1cccs1)NCCn1ccc2ccccc21,CID5095670,,0.0,,,,,,0.0,,,,,,,,,
Cn1c(NNC(=O)C(c2ccccc2)c2ccccc2)cc(=O)n(C)c1=O,CID2145336,,,,,,,,,,,,,,,0.0,,
O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1,CID645682,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,CID645684,,,,,,,,0.0,,,,0.0,,,,,
O=C(/C=C/c1cccs1)Nc1cccnc1,CID879707,,,,,,,,,,,,,,,0.0,,
Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1Cc1ccco1,CID645688,,,,,0.0,,,,,,,,,,,,0.0
O=C(c1cc(N2CCCCC2)nc2ccccc12)N1CCOCC1,CID659727,,0.0,,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,,,
Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CCc5ccccc5C4)C3)sc2n1,CID3237961,,,0.0,,,,0.0,,,,,,,,,0.0,
CN(C(=O)C1CCCO1)c1nnc(-c2ccccn2)s1,CID651516,,0.0,,0.0,,0.0,,,,,0.0,,,,,0.0,
O=C(CCC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccccn1,CID651517,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,,0.0
COc1ccc(-c2cc3ccccc3n2CC(O)CN2CCOCC2)cc1,CID651513,,,,,,,,,0.0,,,,,,,,0.0
COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2,CID658239,,,,0.0,,,,,,,,,,,,,
O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12,CID658236,0.0,,0.0,,,,,,,,0.0,0.0,,,,,
CCC1(COC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)COC1,CID658235,,,,,,,,,,,,,,,,,0.0
O=c1[nH]nc2n1CCCCC2,CID658233,,0.0,,0.0,,,,,,,,,,,,,
COc1cccc(Cn2c(OCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)c1,CID658230,,,,,,,,,,,,,0.0,,,,
O=C(/C=C/N1CCOCC1)c1cc2ccccc2o1,CID771491,,,,,,,,,,,,,0.0,,,0.0,
CCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccs2)cc1,CID3828582,,,,,,,,,,,,,,0.0,,,
O=C(Cc1c[nH]c2ccccc12)N1CCc2ccccc21,CID2090020,,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,0.0,
O=C(NCCc1ccccc1)C(=O)NC1CCCCC1,CID2058099,,,,,,,,,,0.0,,0.0,,,,,
COC1=CC(=O)OC(/C=C/c2ccccc2)C1,CID16048558,,,,,,,,0.0,,,,,,,,,
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1,CID5756168,,,,,,,,,,,,,,,0.0,,
CC1CC(C(F)(F)F)N2NC=NC2=N1,CID5389132,,,,0.0,,,,,,,,,,,,,
O=C(/C=C/c1ccco1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,CID5349608,,,,,,0.0,,,,,,,,,,,
Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c2c1,CID2221204,,,,,,0.0,,,,,,,,,,,
Cc1cccn2c(=O)c(/C=C3\SC(=S)NC3=O)c(NCCCn3ccnc3)nc12,CID5349604,,,,,,0.0,,,,,,,,,,,
CN1CCN(CC2=c3oc(=O)/c(=C4/C=CC=CN4)cc3C=CC2=O)CC1,CID5349605,,,,,,0.0,,,,,,,,,,,
CC(C)(C)N1C(=O)NC(=O)/C(=C\c2cccs2)C1=O,CID886551,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O,CID940040,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1,CID2477465,,,,,,,,,,,,,,,0.0,,
Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C1CCCCC1,CID2566440,,,,0.0,,,0.0,,,,0.0,,,,,0.0,
c1ccc(Nc2nn[nH]n2)cc1,CID141040,,,0.0,,,,,,,,,,0.0,,,,
CN(Cc1cn(C)nc1-c1ccccc1F)C1CCOC1,CID16189951,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc3[nH]ccc3c2)CC1,CID16189957,,,,,,,,,,,,,,,0.0,,
O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1,CID2120919,,,,,0.0,,0.0,0.0,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc3nc4ccccc4c(=O)n3c2)CC1,CID9551237,,,,,,0.0,,,,,0.0,,,,,,
CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,CID9551234,,,,,,0.0,,,,,0.0,,,,,,
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1,CID1367795,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(CCOC(=O)C2C(C=C(Cl)Cl)C2(C)C)n1,CID661024,0.0,,,,,,,,,,,,,,,0.0,
Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2,CID3162309,,,,,0.0,,0.0,,,,,,,,,,
CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12,CID2931007,,,,,0.0,0.0,,,,,,,0.0,,,,
CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,CID2999869,,,,,0.0,0.0,,0.0,0.0,0.0,0.0,,,,,0.0,
O=C(CCOc1ccccc1)NCC(c1ccco1)N1CCCCC1,CID2999864,0.0,,0.0,,,,,,0.0,,,0.0,,0.0,,,0.0
CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O,CID2999865,,0.0,,,0.0,,,,,,,,,,,,
CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)N2NC=NC2=N1,CID5771332,,,0.0,,,,,,,,,,,,,,
COc1ccccc1NC(=O)C1=C(C)N=C2N=C(c3cccs3)NN2C1c1cccc(O)c1,CID5771336,0.0,,,,,,,,,,,,,,,,
Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(Cl)cc1C,CID1500196,,,,,,,,,,,,0.0,0.0,,,0.0,0.0
COc1ccccc1N1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,CID4966309,,,,,,,,,,,,,,,0.0,,
N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,CID662595,,0.0,0.0,0.0,,,,,,,,,,,,,
O=CN1Cc2[nH]c3ccccc3c2N(c2ccc(Cl)cc2)C1=O,CID662593,0.0,,0.0,,,,,,,0.0,0.0,,,,,,0.0
Cc1cc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)no1,CID662591,,,,,,,0.0,,,0.0,,,,,,,0.0
O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1,CID3237599,0.0,,,,,,,,0.0,,,0.0,,,,0.0,
O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,CID2982211,,,,,,,,,,,,0.0,,,,,0.0
Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21,CID3237595,0.0,,0.0,0.0,,,,,0.0,,0.0,,,,,,0.0
Cc1ccc(CN2CCOc3ccccc3C2=O)cc1,CID3782109,,,,,,,,,,,,,,,0.0,,
Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccco3)ccc21,CID667071,0.0,,,,,,,,,,,0.0,,,,,0.0
Cc1c(NC(=O)CSc2ccccn2)c(=O)n(-c2ccccc2)n1C,CID1128182,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,,
COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O,CID1304554,,,,,,,,,,,,,0.0,,,,
O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1,CID3244472,,,,,,,,,,,,0.0,,,,,
O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1,CID16192446,,,,,,,,,,,,,,0.0,,,
O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1,CID1267852,,,,,,,,,,,0.0,,,,0.0,,
COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1,CID2962749,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)cnn1-c1ccccc1Cl,CID1235027,0.0,,,,,,,,,,,,,,,,
CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=O,CID2266300,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1,CID3216657,,,,,,,,,,0.0,,,,,,,
O=C1CC(N2CCOCC2)C(=O)N1c1ccc2c(c1)OCO2,CID2981742,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1,CID1482363,,,,,,,,,0.0,,,,,,,,
Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n[nH]1,CID1473355,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,CID2887841,,,,,,,,,,,,0.0,,,,,
O=C(O)C1CCCCC1C(=O)Nc1ccccc1Nc1ccccc1,CID2884537,,0.0,,,,,0.0,0.0,,,0.0,,,,,,
O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1,CID4134012,,,,,,,,,,0.0,,,,,,,
CCCCOc1nccc2c1n(C)c(=O)n2C,CID661802,,,,,,,0.0,,,,,,,,,,
Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,CID4238834,,,,,,0.0,,,,,0.0,,,,0.0,,
C=CCn1c(SC2CCOC2=O)nc2sc(C)c(C)c2c1=O,CID2908166,,,,,,,,,0.0,0.0,,,,,0.0,,
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1,CID2833023,,,,,,,0.0,,,,,,,,,0.0,
Cc1cccc(N2C(=O)C3CC=CCC3C2=O)n1,CID2875528,,,,,,0.0,,,,,,,,,,,
O=C(CCn1c(=O)oc2ccccc21)N1CCCCCC1,CID3163752,,,,,,,0.0,,,,,,,,,,
O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH]1,CID231587,,0.0,,0.0,,0.0,,,,,,0.0,,,,,
CCn1ccc(C(=O)NC2=NCCS2)n1,CID841677,,,,,,,,,,,,,,,0.0,,
CCCc1nc2c(o1)CC(CC(C)SCC)CC2=O,CID3806600,,,,,,0.0,,,,,,,,,,,
CC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,CID665009,,0.0,,,,,,,,,,0.0,,,,,0.0
COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2,CID665008,,,0.0,,,,,,,0.0,,,,0.0,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOc1ccccc1,CID665000,0.0,,,0.0,,,,0.0,,,,,,,,,
CC(C)=C(NC(=O)c1ccco1)C(=O)NCCc1nc2ccccc2[nH]1,CID665002,,0.0,,,,,0.0,,0.0,,,,,,,0.0,
O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1,CID2415029,,,,,0.0,,,,0.0,,,,,0.0,,,
O=C1CC(c2cccs2)Cc2nc(NCC3CCCO3)ncc21,CID665903,,0.0,,0.0,,,,,,,,,,,,,
O=C(COc1ccc2ccccc2c1Br)N1CCOCC1,CID1010736,,,,,,,,,0.0,,0.0,,,,,,0.0
COC(=O)c1ccc(COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)o1,CID1321373,,,,,,,,,,,,,0.0,,0.0,,
CC(=O)c1nc(N2C(=O)C3CC=C(C)CC3C2=O)sc1C,CID2957415,,,,0.0,,,,,,,,,,,,,
c1ccc2nc3c(nc2c1)CCc1nonc1-3,CID872553,,,0.0,,,,,0.0,,0.0,,,,,,,
COc1ccc2cc(C(N)=O)/c(=N/c3ccccc3)oc2c1,CID3965509,,,,,,,,,,,,,,0.0,,,
CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1,CID1442646,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cnc2N)CC1,CID3244974,,,,,,,0.0,,,,,,,,,0.0,
COc1cc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)ccc1-n1cnnn1,CID652576,,,,,,,,,,,0.0,,,,,,0.0
COc1ccc2[nH]c(=O)c(CN(C(=O)NC3CCCCC3)C3CCCCC3)cc2c1,CID652573,,0.0,,,,,,,,,,,,,,,0.0
Cc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21,CID652572,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,0.0,
Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1,CID2349317,,,,,,,,,,,,,,,,,0.0
CCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCc1ccco1,CID654935,,,,,,,,0.0,,,0.0,,,,,,
Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,CID1246770,,,,0.0,0.0,,,,0.0,,,,,,,0.0,0.0
O=C(NC(=O)c1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1,CID1177287,0.0,,0.0,0.0,,,0.0,,,,,,0.0,,,,
O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)N1CCN(c2ccccc2F)CC1,CID647915,,0.0,,,,,,,,,,,,,,0.0,
O=C(O)C1=C(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCC1,CID647918,,,,,,,,,,,,,0.0,,,,
COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(Br)cc3)C2)cc1,CID3117639,,,,,,,,,0.0,,0.0,,,,,,
O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2,CID2342022,,,,,,,,,0.0,,,,,,,,
CC(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)OCO2,CID837290,,,,,,,,,,,,,,,0.0,,
CC1=NN(C(=O)CCc2ccccc2)C(c2ccccc2)C1,CID2992078,,,,,,,,,,,,,,0.0,,,
Cc1sc2ncnc(NCCCN3CCCC3=O)c2c1C,CID2576098,,,,,,,,,,,,,,0.0,,,
C1=NC2=NC(c3cccnc3)CC(c3cccs3)N2N1,CID5740594,,,0.0,,,,,,,,,,,,,,
CSc1nnc2c(n1)OC(c1ccsc1)N(C(C)=O)c1ccccc1-2,CID5310802,,,0.0,,,,,,,0.0,,,,,,,
O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccnc2)C1,CID5308670,,0.0,0.0,,,,0.0,0.0,,,,,,,,,
Cc1nc2c3ccccc3n(CC#N)c(=O)n2n1,CID5308671,,0.0,0.0,,,,,,,,,0.0,,,,,
O=C(O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2,CID647028,,,,,,,,0.0,0.0,,,,,,,,
O=C(Nc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1)c1ccco1,CID3240556,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,,,
Cc1onc(COc2ccccc2O)c1Br,CID653289,,,,,,,,,,,,,,,,,0.0
Cn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O,CID653281,,0.0,,0.0,,,,,,,,0.0,,,0.0,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cnccn2)CC1,CID653286,0.0,,0.0,,,,,,,,,,,,,,
O=[N+]([O-])c1ccccc1CNC(Cc1ccccc1)c1ccccc1,CID2851831,,,,,,,,,,,0.0,,,0.0,,,
Cc1nc(SCn2nnc3ccccc3c2=O)c2c(C)c(C)sc2n1,CID2320396,,,,,,0.0,0.0,,,,,,,,,,
O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(c2ncccn2)CC1,CID1316259,0.0,,0.0,,,,,0.0,,,,,,,,,
CCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)n[nH]c1=O,CID2576673,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,0.0,
CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,CID902000,,,,,,,,,0.0,,0.0,0.0,,,,,
O=S(=O)(Cc1ccccc1)N1CCc2ccccc21,CID870979,,,0.0,0.0,,,,,,0.0,,,,,,,
CC1(C)CC(=O)C=C(NC2CCCCCC2)C1,CID2856644,,,,,,,0.0,0.0,,0.0,0.0,,0.0,,,,0.0
O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,CID2334948,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1,CID808336,,,,0.0,,,,,,0.0,,,,,,0.0,
COc1cc(C(=O)OCc2ccc(C)cc2)cc(NC(=O)c2cccs2)c1OC,CID2105072,,,,,,,,,,,,,,0.0,,,
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID5309581,0.0,,0.0,,,,0.0,,,,,,,,0.0,,
CC1CCCCC1NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,CID5309586,0.0,,,,,,,,,,,,0.0,,,,
CCOC(=O)C1CCN(c2c(NCCN3CCCCC3C)c(=O)c2=O)CC1,CID5309585,,,,,,,,,,,,,0.0,,,,
COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC1CCCC1)C2c1ccc(N(C)C)cc1,CID2956779,,,,,0.0,,,,,,,,0.0,,,0.0,
O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CC1,CID646292,,,,0.0,,,,,,0.0,0.0,,,0.0,,0.0,
Cc1cc(NC(=O)CCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)c2ccccc2C)no1,CID646297,,,,,,,0.0,,,,,,,,,,
Cc1nc2ccc(NC(=O)N3CCC(c4ccccc4)C3)cc2nc1C,CID646298,0.0,0.0,0.0,0.0,,,0.0,,,,,0.0,,,,,
C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1cccnc1,CID5186548,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2475598,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1,CID1005641,,,,,,,,,,,,0.0,,,,,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,CID5307382,,0.0,,,,,,,,0.0,,,,,,,0.0
O=C(NCc1cccs1)C(Cc1ccccc1)n1cccc1,CID5307384,0.0,,,,,,,,,,,,,,,,0.0
Cc1nc2nc(C)c(CCC(=O)N3CCOCC3)c(C)n2n1,CID3243462,,,,,,,,0.0,,,,,,,,,
CCN1CCCC1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,CID3243467,,,,,,,0.0,,0.0,,,,,,,0.0,
COc1cc(C(=O)NCCC(=O)NC2CCCCCCC2)cc(OC)c1OC,CID3243464,,0.0,,,,,,0.0,0.0,,,,,,0.0,,
O=C(NCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,CID3243468,,,,,0.0,0.0,0.0,0.0,,,,,,,,,0.0
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,CID2115687,,,,,,,,,,,,,,,0.0,,
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/NCCCn1ccnc1,CID5389486,,,,0.0,,,,,,0.0,,,,,,,
COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21,CID3241824,,,,,0.0,,,,0.0,0.0,,,,,,,
Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12,CID3241823,,,,,,,,,0.0,0.0,,0.0,,,,0.0,
CCN(C(=O)CSc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1,CID2998648,0.0,,0.0,,0.0,0.0,,,,,,,,,,,
CN1CCCN(CC(O)COCc2cccs2)CC1,CID2998646,,,,0.0,,,,,,,,,0.0,,,,
COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21,CID2766147,,,,0.0,,,,0.0,,0.0,,,,,,,
CCn1c(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)nc2ccccc21,CID655821,,,,,,,,0.0,,,,,,,,,
CC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,CID647123,0.0,0.0,,,,,,,,0.0,0.0,,0.0,0.0,0.0,,
COc1ccc(CCNC(=O)Cn2c(=O)cnc3ccccc32)cc1,CID2096187,,,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1,CID647127,,,0.0,0.0,,,,0.0,,,,,,,,,
O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc2ccccc2c1,CID2123919,,,,,,,,,,1.0,,,,,,,
O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccccn1,CID1510654,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccn1,CID683283,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccnc1,CID4204380,,0.0,,,,,,,,,,,,,,,
O=C(CC1CCCCC1)OCn1nnc2ccccc2c1=O,CID3242731,,,,,,,,0.0,0.0,,,,,,,,
O=C(NCc1ccco1)c1cccn2c(=O)c3sccc3nc12,CID3242736,,0.0,,,,,,,,,,,,,,,
CCOc1ccc(CCNC(=O)C(CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC,CID3242737,0.0,,,,0.0,0.0,0.0,,,,,,,,,,
O=C(c1cnc2ccccn2c1=O)N1CCCc2ccccc21,CID3242739,,0.0,0.0,,,,,,0.0,,,,,,0.0,,
Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ncn[nH]1,CID2531739,,0.0,,,0.0,,,,,,0.0,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1,CID3237020,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(CCc1nc(-c2ccccc2F)no1)Nc1ccc(Oc2ccccc2)cc1,CID3241283,,0.0,,,,,,0.0,,,,0.0,,,,,
O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc2ccccc2c1,CID3157932,,,,,,,,,,,0.0,,,,,,
Cc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1,CID3237024,,,,,,,0.0,,0.0,,,0.0,,,0.0,,
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2330442,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(C2CC(=O)N=C3NNC(c4ccccc4)=C32)cc1OC,CID5296435,,,,,,,,,,,,,,0.0,,,
CN(C)c1ccc(/C=N/CC2(O)CCOC(C)(C)C2)cc1,CID658959,,0.0,,,0.0,,,,,,,,0.0,,,,0.0
CC1(C(=O)O)CCC(C(=O)NC2CCCCCC2)C1(C)C,CID658957,,,,0.0,,0.0,,0.0,,,0.0,,,,,,0.0
CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)C(C)CC1=O,CID658955,,,,,,,,,,,0.0,0.0,,,,0.0,
Cc1nnc(NCc2n[nH]c(=O)c3ccccc23)c2ccccc12,CID658953,,0.0,,,,,0.0,,,,,,0.0,,,,
CC1(C)Cc2c(c(-c3ccccc3)nc(N3CCCC3)c2C(N)=O)CO1,CID658952,,,0.0,0.0,,,,,,,0.0,,0.0,,,,0.0
O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,CID2096767,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1,CID2548672,,0.0,,,0.0,,,,,,,,,,0.0,,
c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1,CID2229996,,,0.0,0.0,,,,,,,0.0,,,,,,
O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)o1,CID1312969,,,,,,,,,0.0,,,,,,,,
O=C(CC1COc2ccccc2O1)NCc1ccccc1,CID2960611,,,,,,,0.0,,,0.0,0.0,,,,,0.0,0.0
O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1,CID2937302,,,,,,,,,,,0.0,,,,,,
C1CNC2NCCNC2N1,CID79418,,,,,,,,,,,,,0.0,,,,
CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1,CID16189457,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(SCCN2C(=O)c3ccccc3C2=O)nc1=O,CID699083,,0.0,,,,,,,0.0,0.0,,,,,,0.0,
Cc1cc(OC(=O)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1,CID7150700,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2c(N)c(S(=O)(=O)Cc3ccccc3)sc2n1,CID645188,,,,,0.0,,0.0,,,0.0,,,,0.0,,,
CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCN(C(=O)OCC)CC2)c1C,CID3236997,,,,,,,0.0,,,,,,0.0,,,,
O=C(CSc1nnnn1C1CCCC1)N1CCCc2ccccc21,CID645187,0.0,,,,0.0,,0.0,0.0,,,0.0,,,,,,
O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,CID645184,,,,,,,0.0,,,,0.0,,,,,,
CN(C(=O)C1CCOC1)c1nnc(-c2cccnc2)s1,CID645183,,0.0,,,,,,0.0,,,,,,,,,
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,CID1250092,,0.0,,0.0,,,,0.0,,,,,,,,0.0,0.0
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCCCC2)n1,CID658370,,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0,
CC1=[N+](C)c2ccc3ccccc3c2C1(C)C,CID2783649,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,CID2893926,,,,,,,,,,0.0,,,,,0.0,,
Cc1nnc2sc(-c3cccc4ccccc34)nn12,CID666455,,,,,,,0.0,,,,0.0,,,,0.0,0.0,
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1,CID3287831,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1,CID2532010,0.0,,0.0,,0.0,0.0,0.0,,,,0.0,,,,,,
COc1ccccc1C(=O)Nc1cc2c(ccc3ccccc32)oc1=O,CID4117725,,,,,,,,,,,0.0,,,,,,
CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccoc3)cc12,CID2307665,,,,0.0,,0.0,0.0,,0.0,,,,,,0.0,0.0,
O=C(Nc1cc2c(ccc3ccccc32)oc1=O)C1CCCCC1,CID4117728,,,,,,,,,,,,,,0.0,,,
O=C(CSC1=NN/C(=C2/C=Nc3ccccc32)O1)c1ccccc1,CID5768680,,,,,,0.0,,,,,,,,,,,
Cc1occc1C(=O)N/N=C/c1cccs1,CID676892,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12,CID878358,,,,,,0.0,,,,,,,,,,,
C(=C/c1nc(-c2cccnc2)no1)\c1ccccc1,CID5348455,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)c2nc(NCc3ccc4c(c3)OCO4)sc2Cl)cc1,CID1301411,,,,,,,,,,,,,,,0.0,,
CSc1nc(=O)c(-c2ccccc2N/C=C2\C(=O)N(c3ccccc3)N=C2C)n[nH]1,CID5433618,,,,,,0.0,,,,,,,,,,,
CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nnc1-c1ccccc1,CID2945402,,0.0,,,0.0,,,,,0.0,,,,,,0.0,
CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(OC)ccc1-2,CID5311203,,,,,,,,0.0,,,,,,,,,
COc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1,CID4183052,,,,,,0.0,,,,,,,,,,,
O=C(NCCN1CCOCC1)c1ccc2ccccc2c1,CID1082794,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1,CID3000101,,,,,,,,,,,,0.0,0.0,,,,0.0
CC(C)c1ccccc1/N=C1\SCCN1C1CCS(=O)(=O)C1,CID3000100,,,,,0.0,0.0,0.0,,,0.0,,,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,CID3000107,,,,,0.0,,,0.0,,,0.0,,0.0,,,0.0,
COCCn1c(SCc2nc3ccccc3s2)nc2ccccc21,CID3000106,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,,
c1ccc(N2CCN(Cc3ccsc3)CC2)nc1,CID763728,,0.0,,0.0,,0.0,,,,,,,,,,,
COc1ccc(N2CCN(C(=O)CSC3=NN/C(=C4\C=c5ccccc5=CC4=O)N3C)CC2)cc1,CID5892262,,,,,,,,,,,0.0,,0.0,,,,
Cc1c(NC(=O)c2ccc3ncccc3c2)c(=O)n(-c2ccccc2)n1C,CID2319799,,,,,,0.0,,,,,0.0,0.0,,,,,
O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1,CID3245845,,,,,0.0,0.0,,,,,,,,0.0,,0.0,
COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,CID2365961,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,CID4779511,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1)c(CCN1C(=O)c3ccccc3C1=O)cn2C(=O)c1ccco1,CID1162920,,,0.0,,0.0,,,,0.0,0.0,,,,,,,
CC(C)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1,CID4418419,,,,,,0.0,,,,,0.0,,,,,,
CCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O,CID2559955,,,,0.0,0.0,,,,0.0,,,0.0,0.0,,,,
O=C(N1CCCC1)n1c(Cc2ccccc2)nc2ccccc21,CID969963,,0.0,,0.0,,,0.0,,,,0.0,,,,0.0,,
CCCn1c(Sc2nnnn2-c2ccccc2)n[nH]c1=O,CID2559959,,,,0.0,0.0,,,,,,,,0.0,,0.0,,
Cc1ccc(S(=O)(=O)NC2=NCN(CCc3ccccc3)CN2)cc1,CID666660,,,0.0,,,,0.0,0.0,,,0.0,,,,,,
CCOc1cc(C2C3CCCCC3(O)CCN2CC(=O)NCc2ccco2)ccc1O,CID666662,,,,0.0,,,,,,,,,,,,,
CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O,CID666663,,0.0,,0.0,,,0.0,,0.0,0.0,,,0.0,,,,
CCc1ccc(-c2cn(-c3nc(C)cc(C)n3)c(=N)o2)cc1,CID666667,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,0.0,,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc2cccnc12,CID1127131,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(CC(=O)N3CCN(c4ccccc4)CC3)coc2c1,CID2546081,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,CID667137,,,,0.0,0.0,,,,,0.0,,,,0.0,,0.0,
O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1,CID891910,,,,,,,,,0.0,0.0,0.0,0.0,,,,,
O=C1CCC(=O)N1CNc1cccnc1,CID728308,,,,0.0,,,,0.0,,,,,,,,,
O=c1nc2n(c(O)c1C/C=C/c1ccccc1)CCCS2,CID915757,0.0,,,,0.0,0.0,0.0,,,,,,0.0,,,,0.0
Brc1ccc(OCc2nnc(SCC3CCCCC3)o2)cc1,CID1124638,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1,CID2977127,,,,,,,0.0,0.0,0.0,,,,0.0,,,,
O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID2361115,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3c(C)nc4ccccc43)cc12,CID2958102,,,0.0,,0.0,,,0.0,,,,0.0,,,,,
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)NC1=S,CID5396087,,,,,,0.0,,,,,,,,,,,
O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1,CID2856903,,,,,,,,,,,,0.0,,,,,
COc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1,CID2929617,,,0.0,,,,,,,0.0,,,,,,,0.0
O=C1C=Cc2ccccc2/C1=C/NC(CO)(CO)CO,CID5333392,,,,,,,,,,,,,,0.0,,,
Cc1nc(=O)c(-c2ccccc2)c(C)n1CC1CCCO1,CID2929612,,,,,,,,0.0,,,,,,,,,
C/C(=N\OC(=O)c1ccc(C)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,CID2921463,,,,,,0.0,,,,,,,,0.0,,,
COc1ccc(C2OC(=O)c3ccccc3S2)cc1,CID2920736,,,,,,0.0,0.0,,,0.0,,,0.0,,,,
CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1C,CID1771090,,,,,,0.0,,,,,,,,,,,
CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,CID3211805,,,,,,,,,,,,0.0,,,,,
CC1=C(C)CS(=O)N(c2ccc(S(N)(=O)=O)cc2)C1,CID853746,,,,,,,,,,0.0,,,,,,,
CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCCCC1,CID3183649,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(F)cc1,CID1353975,,,,,,0.0,,,,,,,,,,,
O=C(COc1ncnc2ccccc12)NC(=O)NCc1ccccc1,CID2085220,,0.0,,,,,0.0,,,,,,,0.0,,,
Cc1nc(C)c(CCNC(=O)c2ccccc2)s1,CID12006155,,,,,,,,,,,,,,,0.0,,
COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC,CID1329040,,,,,,,,,,,0.0,0.0,,,,,
COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12,CID952050,0.0,,0.0,0.0,0.0,,,,,,0.0,0.0,,,,,
N#Cc1nc(Cc2cccc3ccccc23)oc1NCC1CCCO1,CID663709,0.0,0.0,,,0.0,,0.0,,0.0,,0.0,0.0,,,,,
CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,CID1258198,,,,,,,,,,,,0.0,,,,,
O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccco1,CID1262714,0.0,,,0.0,,,,,0.0,,,0.0,0.0,0.0,,,
Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C,CID665701,,0.0,0.0,,,,,,,,,0.0,,,,,
C=C1N(c2ccc(Cl)cc2)C(=O)OC1(C)C,CID544952,,,,,,,,,,,,,,0.0,,,
O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nccs1,CID713339,,,,,,,,,,,,,,0.0,,,
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21,CID2595359,,,0.0,,,,,0.0,,,,,,,,,
Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccco4)c(C)nc32)cc1,CID5309833,0.0,,,,,,,,,,,,,,,,
CCn1c(=O)c2cc(C(=O)NCCN3CCOCC3)sc2c2ccccc21,CID5309831,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)OCc1ccccc1,CID6398898,,,0.0,,,0.0,,0.0,,,,,,,,,
CC1(C)C(=O)N(OCc2ccccc2)C(C)(C)C(=O)N1OCc1ccccc1,CID1212182,,,,,,,,,0.0,0.0,,,,,,,
COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1,CID840468,,,,,,0.0,,,,,,0.0,,,,,
O=c1oc2cc(OCc3ccc(F)cc3)ccc2cc1-c1nc2ccccc2s1,CID1909569,,,,,,0.0,,,,,,,,,,,
O=C(CCc1ccc(CCC(=O)c2cccs2)s1)c1cccs1,CID664256,,,,,0.0,0.0,,,0.0,,,,0.0,,,,
CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccncc1,CID3240382,0.0,,,,,,0.0,,0.0,0.0,,,,,,0.0,
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)CC1,CID3240380,,,,,0.0,,,,,,,,,,,,0.0
Cc1ccc(N/N=C2\CC(=O)c3ccccc32)cc1Cl,CID4464590,,,,,,,,,,,,,,,0.0,,
CC(=O)c1c(C(C)=O)c(C)n(CCCCn2c(C)c(C(C)=O)c(C(C)=O)c2C)c1C,CID2019685,,,,,,,0.0,0.0,,,,,0.0,,,,
CC1CCC(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)CC1,CID12005645,,,,,,,,,,,,,,0.0,,,
O=C(NCN1CCCCC1)c1cccnc1,CID649470,,0.0,,,,,0.0,0.0,0.0,,,0.0,,,,,
O=C(NC1CCS(=O)(=O)C1)OC1CCCCC1,CID649471,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,CID5197384,,,,,,,,,,,,,,0.0,,,
CC(C)Cn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O,CID2516208,,,,,,,,,,,,,,0.0,,,
CNC(SCc1cc2c(cc1Cl)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O,CID5390010,,,,,,,,,,,0.0,,,,,,
CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,CID647496,,,,,,,,,,,,,0.0,,,,
COc1cccc(Cn2c(-c3cccs3)noc2=O)c1,CID647494,0.0,,,,,,,,,,0.0,,,0.0,,,
COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCC2)n1,CID2988903,,,,,0.0,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,CID3239516,0.0,0.0,,,,0.0,,,,,0.0,,,,,0.0,
Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2,CID1247306,,,,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,0.0,
Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1,CID1247300,,,,,,,0.0,,,0.0,,,,,,,
CCOC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1,CID952078,,,0.0,0.0,,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)c1cccc(N2C(=O)C3C(C(=O)NC4CC4)C4(C)C=CC3(O4)C2C(=O)NC(C)(C)C)c1,CID651384,,,,,,,,,,,0.0,,,,,,
Cn1c(SCC(=O)N2CCc3ccccc32)nnc1C1CC1,CID651387,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
CCN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,CID5310304,,,0.0,,,,,,,,,,,,,,
Cc1csc(NC(=O)CNC(=O)OCc2ccccc2)n1,CID651380,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,
Cc1c(Cl)cccc1-n1nnnc1-c1cccs1,CID651383,,0.0,,0.0,0.0,,,,,,0.0,,,,,,0.0
CCOC1=C/C(=C/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)C=CC1=O,CID6509369,,,,,,,,,,,0.0,,,,,,
COCCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(N)=O)c1C,CID2595428,0.0,,,,,,,,,,,,,,,,
CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(N)=O)N1,CID1069450,,,,,,0.0,,,,,0.0,,,,,,
O=C(OCc1nc2ccccc2s1)c1cccs1,CID1243333,,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,
Cc1ccc(C2(C(F)(F)F)NC(=O)N3N=C4CCCCCN4C3=C2C#N)cc1,CID4463104,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCCc2n[nH]c(=S)n2C)cc1C,CID1092810,,,,,,,,,,,,,,,0.0,,
O=C(C1CCC(=O)N1Cc1ccc(F)cc1)N1CCC2(CC1)OCCO2,CID3236049,,,,,,0.0,,,,,,,0.0,,,,
NC(=O)c1oc2ccccc2c1NC(=O)CCc1ccccc1,CID5310006,,,0.0,,,,,,,,,,,,,,
O=S(=O)(c1ccc(SCCO)nc1)N1CCCC1,CID2565388,,,0.0,,0.0,0.0,,,,,0.0,,,,,,
C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21,CID659554,0.0,,,,,,0.0,,0.0,,0.0,,,0.0,,,0.0
CC1(C)CCN(Cc2ccccc2)C1CC#N,CID658602,,,,,,,,,,0.0,,,,,,,
O=C1C2CC=C(Cl)CC2C(=O)N1CNc1ccccn1,CID658607,0.0,,,0.0,,,0.0,,,,,,,,,,0.0
COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12,CID2197659,,,0.0,,,,0.0,,,,,,,,,,
CC(=O)c1sc(NC(=O)CN2C(=O)CCC2=O)nc1C,CID2330063,,0.0,,0.0,,,,,,,,,,,,,
COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C,CID1008212,,,,,,,,,,,,0.0,,,0.0,,
Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O,CID2264155,,,,,,,,,0.0,0.0,,0.0,,0.0,,,
O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2579882,,,,,,,,,,0.0,,,,,,,
CCOC(=O)Cc1cnc(NC(=O)NC(C(=O)OCC)(c2ccccc2)C(F)(F)F)s1,CID2969430,,,,,0.0,,,0.0,,0.0,,,,,,,0.0
CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C,CID1112460,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(N2CC(=O)SC2=S)cc1,CID671261,,,,,,,0.0,,,0.0,,,,0.0,,,
O=C(Nc1ccncc1)c1ccc(-c2ccccc2)cc1,CID765802,,,,,,,,,,,,,,,0.0,,
O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCc2ccccc21,CID2113180,,,,,,0.0,,,0.0,0.0,0.0,,,0.0,,,
Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3,CID757267,,,,,,,,0.0,,,,,,,,,
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(F)cc2)cc1,CID5345417,,,,,,0.0,,,,,,,,,,,
O=C(CSCC(=O)N1CCCCC1)OCC(=O)c1c[nH]c2ccccc12,CID2612965,,,,,,,0.0,0.0,,,,,,,0.0,,0.0
O=C1C(=O)N(CCCn2ccnc2)C(c2ccccn2)/C1=C(/O)c1ccccc1,CID5389387,,,,,,0.0,,,,,,,,,,,
COC1=CC=C/C(=C\NCCNC(=O)c2nonc2N)C1=O,CID5389381,,,0.0,,,,,,,0.0,,,,,,,
Fc1ccc2c(Cl)c(-c3nnc(-c4cccs4)o3)sc2c1,CID653520,,,,,,,,,0.0,,,,0.0,,,,
O=C(C1=CC2=NC(c3ccc(F)cc3)CC(C(F)(F)F)N2N1)N1CCCC1,CID5347819,,,,,,,0.0,,,,,,,,,,
O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2,CID5389388,,,,,,,,,,,,,0.0,,,,
CC(C)(C)NC(=O)CN(Cc1cccnc1)C(=O)c1csnn1,CID653529,,0.0,,0.0,,,,,,0.0,,0.0,,,,,
O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,CID2916072,,,,,,0.0,,,,,,,,,,,
O=C1NC2=C(CCCC2)C(=O)/C1=C(\O)NCc1ccccn1,CID6398929,,,,,,0.0,,,,,,,,0.0,0.0,,
CCO/C(O)=C1/C(=O)c2ccccc2N(c2ccccc2)C1=O,CID5710052,,,,,,,0.0,,,,,,0.0,,,,
Cc1cc(Cl)ccc1OCC1=NC(=C2C=CC(=O)C=C2)NN1,CID5739478,,,0.0,,,,,,,0.0,,,,,,,
O=C(N/C(=C/c1cccs1)C(=O)N1CCOCC1)c1cccs1,CID820782,,,,,,,,,,,,,,0.0,,,
Cc1cccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)n1,CID2166162,,,,,,,,,,,,,,0.0,,,
Cn1c(C(=O)OC(C(=O)NC2CCCC2)c2cccnc2)cc2sccc21,CID646158,0.0,0.0,,0.0,0.0,,0.0,,,,0.0,,0.0,,,,
CCn1c(C)nc2cc(C(=O)NNC(=O)c3ccc(Cl)nc3)ccc21,CID2487118,,,,,,,,,,,,,,,0.0,,
CC(C)C1N(c2ccccc2)C(N)=C(C#N)C1(C#N)C#N,CID616554,,0.0,,0.0,,,0.0,,,,,,,,,0.0,
O=C(NCc1ccccc1)NC1CC2CCC(C1)N2Cc1ccco1,CID646153,,,,,,,,,,,0.0,,,,,0.0,
O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,CID4465171,,,,,,,,,,,,,,,0.0,,
O=c1[nH]c(CN2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCC3,CID2690181,0.0,,,0.0,,,0.0,0.0,,,0.0,,,,,,
Cc1cc(NC(=O)C2COc3ccccc3O2)no1,CID585128,,,0.0,,,,,,,,0.0,,0.0,,,,0.0
COc1ccc(CCNC(=O)CSCc2nc(=O)[nH][nH]2)cc1OC,CID1300334,,,,,,,,0.0,,,,,,,,,
O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1,CID3243388,,,,,0.0,,0.0,,,,,,0.0,,,,
O=C(Nc1ccccc1)N1CCCC2CCCCC21,CID3243382,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1,CID3243380,0.0,,,,,,,0.0,,,,,,,,,0.0
COc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1,CID656291,,,0.0,,,,0.0,,,,,,,,0.0,0.0,
c1ccc(-c2csc(-n3cnnn3)n2)cc1,CID650443,,0.0,0.0,,0.0,,,,,,,,,,,0.0,0.0
O=C(c1ccc2c(c1)OCCCO2)c1cccs1,CID656298,,,,,,,,,,,,,,0.0,,,
CCN1CCC(C(=O)NC2CCCC2)(N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)CC1,CID656299,,,,,,,,,,,,,,,,0.0,
O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21,CID650442,,,,,,,,,,,0.0,0.0,,,,,
COc1ccc(NC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,CID975175,0.0,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,,,
CCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1,CID975176,,1.0,,0.0,,,,0.0,0.0,,0.0,,,,,,
COc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC,CID3237722,,,0.0,,0.0,,,,,0.0,,,,,,0.0,0.0
CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O,CID3237724,0.0,,0.0,,,,,0.0,0.0,,,0.0,,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1,CID3237728,,,,,0.0,,,,,0.0,,,0.0,,,,
O=C(CCCc1cccs1)Nc1ccc2c(c1)OCO2,CID2571410,,,,,,,,,,,,,,0.0,,,
COc1cccc(C(CC(=O)NCc2ccco2)NS(=O)(=O)c2ccc(C)cc2)c1OC,CID3245717,,,,,0.0,,,,,,0.0,,,,,,
O=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1,CID3245712,,,,,,,,,,,,,,,,0.0,
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1,CID3245711,,0.0,,,,,0.0,,,,,,0.0,,,,
CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2,CID647501,,0.0,,,,,0.0,,,,,,,,,,
Cc1ccc2c(c1)N(Cc1ccncc1)C(=O)C(C)O2,CID647503,,,,,,0.0,,,,,,,,,,0.0,0.0
CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1,CID2999714,,0.0,0.0,,0.0,,,0.0,,,,,,,,,
O=C(NCCCN1CCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID5309230,0.0,0.0,,,,,,,,,,,,0.0,,,
O=C(Oc1cccc2ccccc12)c1ccco1,CID565213,,,,,,0.0,,,0.0,,,,,,,,
O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1,CID2997909,0.0,0.0,0.0,,,,0.0,,,,,,,,,0.0,0.0
CC1(C)CC2(CCO1)CNC(=O)O2,CID3142716,,,0.0,,,,,,,,,,,,,,
CCOC(=O)NC1(NCc2ccccc2)Oc2ccccc2O1,CID1540501,0.0,,0.0,,,,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)NCCc1ccccc1,CID5309239,,,,,,,,,,,,,0.0,,,,
C/C(NNC(=O)c1cc(-c2cccnc2)nc2ccccc12)=C1/C=CC=CC1=O,CID6267705,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,CID2921998,,,,,,,,,,0.0,0.0,,,,,,
CC1(C)CC(=O)C=C(NNC(=O)C2CCCCC2)C1,CID828224,,,,,,,,,,,,0.0,,,,,
CCCn1c(SCC(=O)/C(C#N)=C(\C)N)n[nH]c1=O,CID5742523,,0.0,,,,,,,,,,0.0,0.0,,,,
O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1,CID3157300,,,,,,,,,,,,0.0,,,,,
CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1,CID867822,,,,,,0.0,,,,,,0.0,,,,,
O=C(C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1)N1CCOCC1,CID16192091,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2CC23N=C(c2ccccc2)OC3=O)cc1,CID4189325,,,,,,,,,,,,,,,1.0,,
COc1ncnc2c1NC(=O)CS2,CID204278,,,0.0,0.0,,,,,,,,,,,,,
COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1OC,CID4263719,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)c2c(nc(SCC(=O)Nc3nsc(-c4ccccc4)n3)c(C#N)c2-c2ccccc2)C1,CID2241247,,,,,,,,,,,,0.0,,,,,
COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)OCCO2,CID2572738,,,,,,,,,0.0,,,,,0.0,,0.0,
Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)no1,CID2572735,,0.0,,,,0.0,,,,,,,,,,,
CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,CID990032,,,,,,,,,,,,,,0.0,,,
COC1=C/C(=C\Nc2nc3c(s2)CCc2ccc(OC)cc2-3)C=CC1=O,CID5445833,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1,CID2395332,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)c2nocc2C(=O)c2cccs2)cc1,CID576756,0.0,,,,,0.0,,,0.0,0.0,0.0,,,,,,
Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CCc1ccccc1,CID5307800,0.0,,0.0,,,,0.0,0.0,0.0,,,,,,,,0.0
CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1,CID5307802,,,,,,,,0.0,,,,,,,,,
CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)CC1CCCO1,CID645449,0.0,,,,0.0,,,,,,,,,,,0.0,
CC(C)c1nc2ccc(NC(=O)C3CCCCC3)cc2[nH]1,CID715687,,,,,,,,,0.0,,,,,,,,
Cn1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1,CID752948,0.0,,0.0,,,,0.0,,,,0.0,,,,,0.0,0.0
O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCc1ccccc1,CID2437610,,,,,,,,,,,,,,0.0,,,
COCCCNC(=O)c1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12,CID1930052,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1,CID3240632,0.0,,,,0.0,,,,0.0,0.0,,0.0,,0.0,,,
COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCC4CCCO4)cc3)c(=O)c2cc1OC,CID3240631,,,,,,,,,0.0,,,,,,,,
CC1=C/C(=C2/C=C(C(=O)NCc3ccncc3)NN2)C(=O)C=C1,CID5389990,,,,,,,0.0,0.0,,,,0.0,,,,,0.0
O=C1CSC2N1CCNC21CCCCC1,CID654282,0.0,,,0.0,0.0,,0.0,,,,,,,,,,
O=C(Oc1nsnc1N1CCOCC1)c1ccccc1,CID674516,,,,,,,,,,,,,,,0.0,,
O=C1NC(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1,CID5389997,,0.0,,,,,,,,,0.0,,0.0,,,,
O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl,CID2339852,,,,,,,,,,,,,,0.0,,,
O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCCC1CCCC1,CID16188265,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)NCCCN2CCCC2=O)no1,CID2225426,,0.0,,,,,,,0.0,,,,0.0,,,,
OCC1(Cc2cccc(Cl)c2)CCCN(Cc2sc(N3CCCC3)nc2Cl)C1,CID16190646,,,,,,,,,,,,,,0.0,,,
O=Nc1ccc(NOC(=O)c2ccc(Br)cc2)cc1,CID885449,,,,,,,,,,,,0.0,,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)C2CCCO2)CC1,CID2942101,,,,0.0,,,,,,,,,,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,CID2551601,,,,,0.0,,,,0.0,,0.0,,,,,,0.0
Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1,CID886795,,0.0,,,,,0.0,,,,,,,,,,
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1cccs1,CID2950422,,,,0.0,,,,,,,,,,,0.0,,0.0
Cc1c(N2C(=O)CSC2=S)c(=O)n(-c2ccccc2)n1C,CID1274193,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCCO2,CID1313743,,,,,,,,,,,,,,,0.0,,
CC1=C(C)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C(C(=O)O)C1,CID4192243,,,,,,,,,,,,,,0.0,,,
c1ccc(CC2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1,CID2950426,,,,,,,,,,0.0,,,,,,,
O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2398024,,0.0,,,0.0,,0.0,0.0,0.0,,,,,,,,
CCc1ccc(OCC(=O)NN/C(C)=C2\C=CC(=O)C=C2O)cc1,CID6512678,,,,,,,,,,,,,,0.0,,,
CN1C(=O)CC(N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)C1=O,CID651212,,,,,,,,,,,,,,,0.0,,
CC1CN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC(C)O1,CID660759,,,,,,,,0.0,,,,,,,,0.0,
CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1,CID660754,,0.0,,0.0,,,,,,0.0,,,,,,,
CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(C(=O)OC)ccc2c1=O,CID2488274,,,,,,,,,,,,,0.0,,,0.0,0.0
Cn1nnnc1-c1cc(Br)ccc1NC(=O)c1ccccc1,CID660750,,,,,,,,,,,,0.0,,,,,
Cn1cc(Br)c(C(=O)NC2CCCCC2)n1,CID661401,0.0,,,,,,0.0,,0.0,,,,,,,0.0,0.0
CC1(C)CC(=O)C(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1,CID661406,,,0.0,0.0,,0.0,0.0,,,,,,,,,,
O=C(Nc1cccc2c1N=S=N2)C1CC(=O)N(c2ccccc2)C1,CID661408,,0.0,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,
Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,CID2932751,,,,,,,,,,,,,,,0.0,,
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1,CID1262951,,,,,0.0,,,,,,,,,,,,
COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1,CID3427505,,,,,,,,,,,,0.0,,,,,
Cc1ccsc1-c1ncnn1-c1sc2c(c1C#N)CCCC2,CID3116757,,,,,,0.0,,,,,,,,,,,
O=C(/C=C/c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,CID2557297,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2)cc1,CID3108744,,,,,,,,,,,,0.0,,,,,
CCn1c(-c2cc3c(C(F)(F)F)nn(C)c3s2)n[nH]c1=S,CID1474810,,,,,,,,,,,,,,0.0,,,
O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCCO3,CID2983583,,,,,,,,,,,,,0.0,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21,CID2202737,,,,0.0,,,,,,,,0.0,0.0,,,,
COc1ccccc1CNC(=O)Cn1cnc2ccccc2c1=O,CID2713239,,0.0,0.0,,0.0,,,,0.0,,,,,,,,
COc1ccc(CNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,CID3186636,,,,,,,,,0.0,,,,,,,,
O=c1n(S(=O)(=O)c2cccc3cccnc23)c2ccccc2n1S(=O)(=O)c1cccc2cccnc12,CID2209288,,,,,,,,,,,0.0,,,,,,
CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)NC2CCCCC2)cc1,CID1263369,,,,,,0.0,,,,,,,,,,,
CC1CN2C(=NN/C2=C2\C=c3ccccc3=CC2=O)S1,CID5771713,,,,,,,0.0,0.0,,,,,,,,,
N#C/C(C(=O)N1CCOCC1)=C1\Nc2ccccc2S1,CID5771712,,,0.0,,,,,,,,,,0.0,,,,
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3cccs3)ccc2O1,CID5771714,,0.0,,,,,0.0,,,,,,,,,,
O=C1C(=O)N(CCN2CCOCC2)C(c2ccncc2)/C1=C(/O)c1ccc2c(c1)OCO2,CID5771717,,,0.0,,,,,,,,0.0,,0.0,,,,
COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)o2)cc1,CID2105426,,,,,,,,,,,,,,,0.0,,
COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(O)cc2)cc1OC,CID5195489,,,0.0,,,,,,,0.0,,,,,,,
Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)c1ccccc1Cl,CID820092,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC,CID3215760,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)C(c1cccs1)N(CC1CCCO1)C(=O)c1csnn1,CID653398,,,,0.0,0.0,0.0,,,,,,,0.0,,,0.0,
O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1,CID3237996,,,0.0,,0.0,,,,,,0.0,,0.0,,,,
O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2,CID1245606,,,,,,,0.0,,,0.0,0.0,,,0.0,0.0,0.0,
CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br,CID1245602,0.0,,,,,,,,0.0,,0.0,,,0.0,,0.0,0.0
O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C(=O)c2ccco2)CC1,CID3237993,,,,,,,,,,,,,,,,,0.0
COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1,CID2236941,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(Cc2ccncc2)cc1)C1CC1,CID723140,0.0,0.0,,,,,,,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)NCC/N=C(\CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,CID3241381,,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,,0.0,
N#Cc1ccsc1NC(=O)CN1CCCCC1,CID723142,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)/C=C1\SCC(=O)N1CC(O)CN1C(=O)CS/C1=C\C(=O)OCC,CID2115251,,,0.0,,0.0,,0.0,,,,,,,,,,
CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1,CID2104373,,0.0,,0.0,0.0,,0.0,,,0.0,0.0,,,0.0,,0.0,0.0
O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1,CID2861757,,,,,,,,,,,,,,,,0.0,0.0
Cc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc12,CID2998457,,,,,,0.0,,,,,,,,,,0.0,0.0
Cc1cc(=S)cc(C)n1CCCn1ccnc1,CID2998454,,,,,,,,,0.0,,,,,,,,0.0
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cn1,CID2998453,,,0.0,,0.0,,,,,,,,,,,,0.0
COc1ccc(-c2csc(NC(=O)Cc3cccc4ccccc34)c2C(=O)O)cc1,CID1251198,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1,CID1489626,,,,,,,,,0.0,,,,,0.0,,,
O=C(NCCc1ccco1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,CID2999721,0.0,0.0,,,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,,,
OCCN(Cc1nc(-c2ccc3c(c2)OCO3)no1)Cc1cccs1,CID16187314,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)c1ccco1,CID2453350,,0.0,0.0,,0.0,,,,,,0.0,,,,,,
O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1,CID1074063,,,,,,,,,0.0,,,,,0.0,,,
Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,CID5860971,,,,,,,,,,,,,,0.0,,,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)cc2)c1C,CID1616739,,,0.0,,,,,,,,,0.0,,,,0.0,0.0
Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2,CID2947294,,,,0.0,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1,CID5308244,,0.0,,,,,,0.0,,,,,,,,,
Cc1cc(C)n2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nc2n1,CID2524239,0.0,0.0,,,0.0,,0.0,,0.0,,0.0,,0.0,,0.0,,0.0
CC1(C(=O)NCc2cccnc2)CCC(=O)N1Cc1cccs1,CID4108861,,0.0,,,0.0,,,,,,,,0.0,,,0.0,
COc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1,CID6480450,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCOCC1,CID648155,0.0,0.0,0.0,,,,,0.0,,,,,0.0,,,,
Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c(C)c1,CID9550809,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C,CID829354,0.0,0.0,,,,,0.0,,0.0,,0.0,,0.0,0.0,,,
Cc1cc(N(C)Cc2ccccc2)nc(-c2ccccc2)n1,CID746584,,,,,,,,,,,,,,,0.0,,
O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23,CID2347707,,,,,0.0,0.0,0.0,,0.0,,,,0.0,0.0,,,0.0
CC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1,CID665244,,,,,,,,0.0,,,,0.0,0.0,,,0.0,0.0
Cc1ccc2c(c1)c1c(n2CC(O)CN2C(=O)CNC2=O)C(=O)CCC1,CID2937492,,,,,,,,0.0,,,,,,,,,0.0
O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)N1CCc2ccccc2C1,CID644644,,,0.0,,,0.0,,,,,,,,,,,0.0
N#CC1(C#N)C(C(=O)C23CC4CC(CC(C4)C2)C3)C12CCOCC2,CID3154857,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1,CID644648,,0.0,0.0,0.0,0.0,,,,,0.0,0.0,0.0,,,,,0.0
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3,CID655683,,,0.0,,,,,,,,,,,,,,0.0
Cn1c2ccccc2c2cc(C3Nc4ccccc4C(=O)N3Cc3ccco3)ccc21,CID3253561,,,,,,0.0,,,,,,,,,,,
O=S(=O)(NC1CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID655689,,,0.0,,0.0,,,,,,,,,0.0,,,
CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1,CID3242964,,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCC2(CC1)OCCO2,CID3242967,,,,,,,,,,0.0,,,,,,,0.0
O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1,CID2610879,,,,,,,,,,,,,,,0.0,,
Cn1cc(CNC(=O)C2c3ccccc3Oc3ccccc32)cn1,CID3236180,0.0,0.0,0.0,,0.0,,,,0.0,,,,,,0.0,,
O=C(O)CCn1c(SCc2cccc3ccccc23)nc2ccccc21,CID1083479,,,,,,,,,,,,,,0.0,,,
CCSc1nnc(NC(=O)C(Cc2ccccc2)n2cccc2)s1,CID5307791,0.0,0.0,,,,,,,,,,,0.0,,,0.0,
Cc1nc(CCNC(=O)Cc2ccccc2)cs1,CID3236182,,0.0,,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,
CCN1CCN(C(=O)Cn2ncc3ccsc3c2=O)CC1,CID5307795,,,,,,,,0.0,,0.0,,,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C,CID2998840,,,1.0,,,,,,0.0,,,,0.0,,,,
c1ccc2c(c1)C(NCC1CCCO1)=N/C2=N\CC1CCCO1,CID2998843,0.0,,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0
CC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1,CID2998845,,0.0,,,,,0.0,,,,,,,,,,
CC12CCC(C(=O)n3c1nc1ccccc13)C2(C)C,CID2998847,,,0.0,,,0.0,,,,,0.0,,,,,,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCCc2ccccc2)o1,CID3238542,0.0,,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,
O=C(Cc1coc2ccc3ccccc3c12)N1CCc2ccccc21,CID933045,,,,,,,,,,,,,,0.0,,,
COc1ccccc1Cn1c(=O)[nH]c2cccnc21,CID3238548,,,0.0,,,,,,0.0,0.0,,,0.0,,,0.0,
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(C)ccc1OC,CID1306818,,0.0,,,0.0,,,,,,,,,,,,
CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccncc2)C1,CID3136917,,,,,,0.0,,,,,,,,,,,
c1ccc2[nH]c(CN3CCCCCC3)nc2c1,CID972165,0.0,,,,,,0.0,0.0,,,,,0.0,,,,
N#Cc1c(NC(=O)CSc2nnnn2C2CCCC2)sc2c1CCCC2,CID654553,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)N1CCCC1,CID654552,,,0.0,0.0,,,,,,,,,,,,0.0,0.0
Nc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1,CID1160352,,,,,,,,,0.0,,,,,,,,
CCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1,CID2999417,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,
O=C(CC1OC(=O)c2ccccc21)Nc1ccccc1N1CCOCC1,CID2999418,,,,,,,,,0.0,,,,0.0,,,,
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1,CID3408816,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(CSc2nnnn2C)o1,CID2630224,,,,,,,0.0,,,0.0,,,0.0,,,,
O=c1[nH]c2ccccc2n1C1CCCCC1,CID1653579,,,,,,,,,,,,0.0,,,,,
CC1CCc2nn(CC(=O)NCc3ccco3)cc2C1,CID5309748,,,,0.0,,,,,,,,,,,,,
Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)o1,CID5309746,0.0,,,,,,0.0,0.0,,,,,,,,0.0,
Cn1c(C(=O)NC2CCCC2)cc2c(=O)n(C)c3ccccc3c21,CID5309741,0.0,,,,,0.0,,,,,,,,,,,
Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1,CID980156,,,,,,0.0,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2,CID5309742,0.0,,,,,,0.0,0.0,,,,,,,,,
O=C1NC(=O)C(CCc2ccncc2)(c2ccccc2)C(=O)N1,CID2221136,,,,,,,,0.0,,,,0.0,,,0.0,,
Cc1cn(CC2COC(C)(C)O2)c(=O)[nH]c1=O,CID3239598,,,0.0,,,0.0,,,,,,,,,,,
CCOC(=O)C1=C(C)NC(SCc2cc(=O)[nH][nH]2)=C(C#N)C1c1cccs1,CID2961964,,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,
CN1C(=O)C2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21,CID2961962,,,,0.0,0.0,,,,,,,,,,,,
CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)on2)=C(C#N)C1c1cccs1,CID2961963,,0.0,,,0.0,,,,,0.0,,0.0,,,,,0.0
O=c1[nH]n(Cc2ccccc2)c(=O)c2ccccc12,CID582530,,,,,,,,,,,,0.0,,,,,
CC1(C)CC(C(CC(=O)Nc2nccs2)c2ccccc2)CCO1,CID2939509,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1,CID976913,,,,0.0,0.0,,,,,0.0,,,0.0,,,,
O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1,CID1047584,,,,,,,,,,,,,,,0.0,,
O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCN(Cc2ccccc2)CC1,CID5307125,,0.0,,,,,,,,,,,0.0,,,,
Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21,CID5307124,,,,0.0,,,,,,0.0,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1,CID2118395,,,,,0.0,,,,,0.0,0.0,,,,,0.0,
CC1CC(C)CN(c2ccc([N+](=O)[O-])cc2-c2nn[nH]n2)C1,CID2892437,,,,,,,,,,,,,,,0.0,,
O=C1C=CC(=CNNc2nc3ccccc3c(=O)n2O)C=C1,CID6224313,,,,,,,,,,,,,,,0.0,,
COc1ccccc1N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1,CID6405450,,,,,,0.0,,,,,,,,,,,
Cn1c(C(=O)NCCc2ccsc2)cc2c(=O)n(C)c3ccccc3c21,CID5307782,0.0,,,0.0,,0.0,,,,,,,0.0,,,,
Cc1ccnc(NC(=O)c2cccc(NC(=O)COc3ccccc3)c2)c1,CID7307102,,,,,,0.0,,,,,,,,,,,
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1,CID1435667,,,,,,,,,,,,,,0.0,0.0,,
O=C(c1ccccc1OCc1ccccc1Br)N1CCN(c2ncccn2)CC1,CID2481623,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,
Cn1nc(OCCOc2ccccc2)ccc1=O,CID2055808,,,,,,0.0,,0.0,,,0.0,,0.0,,,0.0,
O=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1,CID2998835,,,,,,,,,,,0.0,,,,,,0.0
Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1,CID2880645,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(C(=O)CSc2nnc(SCC(=O)n3nc(C)cc3C)s2)n1,CID396455,,,,,0.0,,,,,,,,,,,,
Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1,CID3245690,0.0,,,,0.0,0.0,,,,,,,,,,,
Cc1ccc2c(c1)N(CCC(=O)NCc1ccccn1)C(=O)CO2,CID3245697,,0.0,,0.0,,,,0.0,,,,0.0,0.0,,,0.0,0.0
COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1,CID3245695,,,,,,,,,,,,,,,,0.0,
O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2ccccn2)CC1,CID3245698,0.0,,,0.0,,,,,,,,,,,,,0.0
COC(=O)Cc1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1,CID973130,,0.0,,0.0,,,,0.0,,,,0.0,,,0.0,,
CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1,CID1080104,,,,,,,,,,,0.0,,,,0.0,,
CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCc2ccccc21,CID3182522,,,,,,,,,,,,0.0,,,,,
Cn1c(SCC(=O)c2cc3ccccc3o2)nnc1-c1ccccc1,CID713184,0.0,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,0.0,
CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21,CID4134549,,,,,,,,,,,,,,0.0,,,
Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O,CID2390593,0.0,,0.0,,0.0,,,,,0.0,,,,0.0,0.0,,
Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)o1,CID781058,,,,,,,,,,,,0.0,,,,,
O=C1NCCCC1C(=O)NCCN1C(=O)CCC1=O,CID2913826,,0.0,,,,,,,,,,,,,,,
C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)O)cc1,CID6620610,,,,,,,,,,,,,,0.0,,,
O=[n+]1c2c(n([O-])c3c1CCCC3)CCCC2,CID781057,,,,,,,,0.0,,,,,,,,0.0,
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1,CID3241442,,,,,0.0,,,0.0,,0.0,0.0,,,,,,0.0
CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCCCCC2)C1=O,CID3241440,,,,,0.0,,0.0,,,,,0.0,,,,,0.0
O=C1NC(=O)c2cc(NC(=O)C3CCCO3)ccc21,CID2961183,,,,,,0.0,,,,,,,,,,,
CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c2ccccc21,CID3240111,,,0.0,,,,,,,,,,,,,,
c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21,CID659820,,,,0.0,,,,,,,,0.0,,,,,
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2,CID1055931,,,,,,,,,0.0,,0.0,,,,,,
COC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C,CID659187,0.0,,0.0,,,,,0.0,0.0,,,0.0,,0.0,,0.0,
Brc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1,CID1336342,0.0,,,,,,,,,,,,,,,,0.0
CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,CID3241321,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,,0.0
COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C,CID1344279,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,0.0,0.0
COc1ccccc1NC(=O)Cc1noc(CSc2nnnn2-c2cccc(C)c2)n1,CID2649486,,,,,0.0,,,,,,,,0.0,,,,
O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21,CID3241325,,0.0,,,,,,,,,,,,,,0.0,
CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)s1,CID2701553,,,,,0.0,,,,0.0,,0.0,,,,,,
CC(=O)N1CCN(c2ccc(Oc3nnnn3-c3ccccc3)cc2)CC1,CID2541756,,0.0,,,,,,,,0.0,,,,,0.0,,
COCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O,CID3235808,,,,,0.0,,,,,,,,,,,,
CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1,CID3235809,0.0,0.0,,,0.0,0.0,,0.0,,,,,,0.0,,,
CC1(C)Cc2c(ccc3ccccc23)-c2nnc(-c3cccnc3)n21,CID697179,,,,,,0.0,,,,,,0.0,,,,,
O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12,CID4060094,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNC2CC(=O)N(C)C2=O)cc1OC,CID2973527,,,,,,,,,,,,,,0.0,,,
CCN(Cc1ccccc1)Cc1nc(CCc2ccccc2)no1,CID16191493,,,,,,,,,,,,,,0.0,,,
CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1,CID787457,,,0.0,0.0,,,,0.0,,,,0.0,,0.0,,,
O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccco1,CID305309,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,CID2081087,,,,,,,,,,,,,,,0.0,,
CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,CID4103077,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2126228,,,,0.0,0.0,,,,,,0.0,,,,,,0.0
CCNC(=S)NN=C1CCC(C(C)(C)C)CC1,CID5099635,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CCc1ccc(F)cc1,CID2081628,0.0,0.0,,,,,,,,0.0,,,,,,,
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,CID5712,,,,,,,,0.0,,,,,,,,,
Cc1cc(NC(=O)c2ocnc2C)no1,CID3243648,,0.0,,,,,,,0.0,,,,,,,,
O=c1cc(-c2ccccc2)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,CID934896,,0.0,0.0,,,,,,,,,,0.0,,,,0.0
CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,CID3740509,,,,,,,,,,,,,,,0.0,,
CSc1nc2oc3c(c2c2nncn12)CC(C)(C)SC3,CID660656,0.0,,,,,,0.0,,,,,0.0,,,,,
O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1,CID1476577,,,,,,,,,,0.0,,,,,,,
COc1cccc(CNCc2ccccn2)c1OC,CID871284,,,0.0,0.0,,,,,,0.0,,,,,,,
C=CCN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,CID7658636,,,,,,0.0,,,,,,,,,,,
O=C(N/N=C/c1ccco1)c1cnccn1,CID668425,,,,,,0.0,,,,,,0.0,,0.0,,,
Cc1cc(C)nc(SCC(=O)Oc2ccc3oc(=O)cc(C)c3c2)n1,CID1118796,,0.0,,,,,,,0.0,,,0.0,,,0.0,0.0,
CCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccccc1,CID661308,,,0.0,,,,0.0,,,0.0,,0.0,0.0,,,,
COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)cnc21,CID661304,0.0,,,,,,,,,,,0.0,,,,,
NC1=NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1,CID5348034,,,,,,0.0,,,,,,,,,,,
S=c1nc(-c2ccccc2)[nH]n1-c1ccccc1,CID661300,,0.0,,,,0.0,0.0,0.0,,,,,,,,0.0,0.0
O=C(NCC(c1cccnc1)N1CCOCC1)c1cccc(Cl)c1,CID3241051,0.0,,,0.0,,,,,,,,,,,,0.0,
COC(=O)c1cc2ccccn2c2c(C(=O)OC)c(C(=O)OC)cc1-2,CID849577,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,CID2406887,0.0,,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCN1C(=O)C2CCCCC2C1=O,CID4538890,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3,CID3241975,,,0.0,,,,,,,,,,,0.0,,0.0,
CC1(C)NC(C)(C)C(N=O)=C2NON=C21,CID5310770,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(CN1CC(=O)Oc2ccccc21)NCc1ccco1,CID2145420,0.0,0.0,,,,0.0,,0.0,,0.0,,,0.0,,,,
Cn1nc(CC(=O)NC2CCCCCC2)c2ccccc2c1=O,CID4248069,0.0,,,,0.0,0.0,,,,,,,,,,0.0,
CC1(C)CC(NC(=O)C23CCC(C)(/C(=N/O)C2)C3(C)C)CC(C)(C)N1,CID662655,,0.0,,,,,,,0.0,,,,,,,,0.0
O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCOCC1,CID559412,,,,,,,,,0.0,0.0,0.0,,,0.0,,,
Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1,CID2532818,,,,,,0.0,,,0.0,0.0,,,0.0,0.0,0.0,,
COc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1,CID695144,,,,,,0.0,,,,,,,,,,,
Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C,CID1325022,,0.0,,0.0,0.0,,,,0.0,0.0,,,0.0,,,0.0,0.0
O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCOCC1,CID729497,,,,,,,,,0.0,,,,,,,0.0,0.0
CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C,CID2325795,0.0,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,0.0,0.0
CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O,CID2325794,,,,,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0,0.0
Cc1nc(S(=O)(=O)N(C)Cc2ccccc2)c(C#N)c(C)c1Cl,CID728764,0.0,,0.0,,0.0,,,,,0.0,0.0,,,,0.0,,0.0
Cc1ncc(CO)c2c1OC(C)(C)OC2,CID70818,,0.0,,,,,,,,,,,,,,0.0,
Cc1cc2c3nonc3ccc2n1-c1ccccc1,CID750545,,,,,,0.0,,,,,,,,,0.0,0.0,
CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nnc(C)s1)C(F)(F)F,CID579532,0.0,,,,0.0,,,,,,,,,0.0,,,
CC(=O)c1cc(OC(=O)N2CCOCC2)ccc1OC(=O)N1CCOCC1,CID652800,,,,,,,,0.0,,,,,,,,,
O=[N+]([O-])c1cc2c(c(CSc3ncccn3)c1)OCOC2,CID2592811,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1,CID2870205,,,,,,,,,,,,0.0,,,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O,CID2096099,,0.0,0.0,,,,,,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,CID653303,0.0,,0.0,,0.0,,,0.0,,,,0.0,,,,0.0,0.0
Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1,CID3221364,,,,,,,,,0.0,,,,,,,,
CNC(=S)N/N=c1\c(=O)c2cccc3cccc1c32,CID6901636,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccccc1)OCC1CCCN2CCCCC12,CID592265,,,,,,,,,,,0.0,,,,,,0.0
CC1(C)CC(=O)C=C(NCC2CCCO2)C1,CID2998395,,,0.0,0.0,,,,0.0,,,,,,,,,0.0
O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O,CID2998394,,0.0,0.0,0.0,0.0,,,,,0.0,,0.0,,,,0.0,0.0
Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C,CID2998397,,,,,,,,,0.0,0.0,0.0,,,,,,
O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1,CID2998390,,,,,,0.0,0.0,,,0.0,,,,,,,
CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21,CID2998393,,,0.0,,,0.0,,,0.0,,,,,,,,
O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C(F)(F)F)s1,CID664091,0.0,,,,0.0,,,,,0.0,,,,,,,
O=C(NCc1cccs1)NC(Cc1ccccc1)C(=O)O,CID664095,,,0.0,0.0,0.0,,,,,,,,0.0,,,0.0,
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1,CID1186215,,,,0.0,0.0,,,,,,0.0,,,,,,0.0
CC(C)N1C(=S)SC2CS(=O)(=O)C=C21,CID657976,,,,,0.0,,,,,,,,,,,,
Cc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1,CID657972,,,0.0,,0.0,,,,,,0.0,0.0,0.0,,,,
COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12,CID1261460,,,,,,,,,,,,,,0.0,,,
N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)NCc1ccco1,CID1301211,0.0,,,,,,,0.0,0.0,,,,,,,,0.0
O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1nnc(-c2ccccc2)o1,CID2108613,0.0,,,,,,,,,,,,,,,,
Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12,CID5153374,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,CID2247,0.0,0.0,,,,,,,,,,,0.0,,0.0,,
O=S(=O)(c1ccccc1F)N1CCN(CC(O)c2ccccc2)CC1,CID4875268,,,,,,,,,,,,,,,0.0,,
COc1ccccc1NC(=O)C(=O)NCC1COc2ccccc2O1,CID2906224,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1,CID1350359,0.0,,,0.0,,,,0.0,,,0.0,,,,,,
S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,CID971432,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(c1)nnn2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1,CID644473,0.0,,,,,,0.0,,,,0.0,,0.0,,,,
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N,CID2562494,,0.0,,,,0.0,,,0.0,,,0.0,,,,,
O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,CID2919639,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1,CID648766,0.0,,,,,,,,,,0.0,,0.0,0.0,,,
O=C(CSC1=NCCS1)N1CCCC1,CID2402789,,0.0,,,,0.0,0.0,,,0.0,,,0.0,,,,
O=C(OCn1nnc2ccccc2c1=O)c1ccc2ccccc2n1,CID2161878,,,0.0,,,0.0,,,,,,,,,,,
Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3,CID1266345,0.0,,,,,,,,,,,,0.0,,,,
c1ccc(C2=NCCCN2)cc1,CID408156,,,,,,,,0.0,,,0.0,0.0,,,,,
O=C1CCC(C(=O)NCCCn2ccnc2)N1,CID653923,,,,0.0,,,0.0,,0.0,,,0.0,0.0,,,,
Cc1ccc2nc(C(O)C(O)c3nc4ccc(C)cc4[nH]3)[nH]c2c1,CID653921,,,,,,,,0.0,,,,,0.0,,,0.0,
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1,CID653926,,,,,0.0,,,0.0,,0.0,,,,,,,
CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CID2936384,,,,,,,,,,,,,,,0.0,,
O=C(NCCCn1ccnc1)c1ccc2c(c1)OCCO2,CID652033,,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccco3)scc12,CID3243913,,0.0,,,0.0,,0.0,,,,,,,,,0.0,0.0
CCCCc1c(O)n2ccccc2nc1=O,CID1905942,,,,,,,,,,,,,,0.0,0.0,,
O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1,CID3243916,0.0,,,,0.0,0.0,,,,,,,,,,,0.0
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2,CID3243919,,,,,0.0,,,0.0,,,,,,,,,
N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCCC2,CID759944,,0.0,,,,,0.0,,,,,0.0,0.0,,,,
O=C(c1ccco1)N1c2ccccc2Sc2ccccc21,CID707057,,,,0.0,0.0,,0.0,,,,,,,,,,
N#C/C(=C/N1CCOCC1)c1ccccc1,CID2054625,,,,,,,,,,,,0.0,,,,,
CCc1ccc2nc(NC(=O)c3ccc4c(=O)nc(CN5CCOCC5)[nH]c4c3)sc2c1,CID2542796,,,,,0.0,,,,,,,,0.0,,,,
Cc1c(N/C=C/C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,CID2248058,0.0,,,0.0,0.0,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)NCc1ccccc1,CID649014,,0.0,0.0,,,,,0.0,0.0,,,,,,,,0.0
O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3,CID649015,,,,,0.0,,0.0,,,,0.0,,,,,,
COc1cc2nc(C3CCC3)n(NC(=O)COc3ccccc3)c(=O)c2cc1OC,CID649017,,,,,0.0,,,,,0.0,,,0.0,,,,
Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12,CID873908,0.0,0.0,,,,,0.0,,0.0,0.0,0.0,,,,,0.0,0.0
CC(=O)N(CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O)Cc1ccccc1,CID1267444,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1cc(=O)[nH]c(SCC(=O)c2ccccc2)c1C#N,CID659179,,,,0.0,,,,,,0.0,,,,,,,
CC(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O,CID2385929,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1,CID5145407,,,,,,,,,0.0,,,,,,,,
CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)s1,CID2497323,,,,,,0.0,,,,,,,,0.0,,,
O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1,CID655560,,,,,,,,,,0.0,,0.0,,,,,
CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1,CID655565,,,,,,,0.0,0.0,0.0,,,,0.0,,,,
Cc1nnc(NCCc2ccccc2)n(N)c1=O,CID753533,,,,0.0,,,0.0,,,,,,,0.0,0.0,,
Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccco2)c1,CID3218161,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccccc2c2oc(C(=O)NCC3COc4ccccc4O3)cc12,CID5308339,,0.0,,,,,,0.0,,,,,,,,,
O=C1CCN2NC(c3ccc(Cl)cc3)=CC2=N1,CID5308338,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
O=C(CN1CCOCC1)Nc1scc(-c2ccccc2)c1C(=O)N1CCOCC1,CID2400927,,,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1ccco1,CID2220185,,,,,,,,,0.0,,,,,,,,
COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,CID675672,,,,0.0,0.0,,0.0,,,,,,,,,,
O=C(CCN1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2,CID771667,,,,,,,,,,0.0,0.0,,0.0,,,,0.0
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,CID3235797,,0.0,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,,,0.0,0.0
COc1ccc(OC)c(/C=N/N=C2\SCC(=O)N2Cc2ccco2)c1,CID1347015,,,,,,,,,,,,,,0.0,,,
CN1/C(=C\C=N\c2ccc3ccccc3c2)C(C)(C)c2ccccc21,CID2255837,,,,,,,,,,,,0.0,,,,,
O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccn1,CID5307455,,0.0,,,,,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCCC2)NCc1cccs1,CID5307450,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
O=C(CN1C(=O)NC2NC(=O)NC21)NC1CCCCC1,CID645817,,,,0.0,,,,,,,,,,,,,
COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,CID902728,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccc2c(c1)OCO2)c1ccc(COc2ccc3c(c2)CCC3)o1,CID2053505,0.0,,,,,,,,,,,,,,,,
Fc1ccccc1N1CCN(c2ncnc3[nH]ncc23)CC1,CID2422341,,1.0,0.0,,,,0.0,,,,,,,,,,
C=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21,CID5309069,,0.0,,,,,,,,,,,,,,,
Cc1ccc2c(c1)N/C(=C1\C=C(NC(=O)c3cccs3)C=CC1=O)O2,CID5346387,,,,,,0.0,,,,,,,,,,,
O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCN(C2CCCCC2)CC1,CID5309061,0.0,,,,,,,0.0,,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1,CID5309062,,,,,,0.0,,,,,,,0.0,,,,0.0
CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3n2)CC1,CID5309065,0.0,0.0,,,,,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(Cc2ccccc2)CC1,CID5309066,,,0.0,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1,CID5309067,0.0,0.0,,0.0,,,0.0,,,,0.0,,,,,,
CN(C)CC1=c2oc(=O)/c(=C3\Nc4ccccc4S3)cc2C=CC1=O,CID5349497,,,,,,0.0,,,,,,,,,,,
c1cc2cn[nH]c2cc1NC1CCCCCC1,CID868390,,,,0.0,,,,,,,0.0,0.0,,,,,
Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1,CID2587014,,0.0,,,0.0,,,,,,,,0.0,,,,
Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,CID3242369,,,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,
COC(=O)C1CCCN1C(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1,CID661677,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,CID661679,,,,0.0,,,,,0.0,,,,,,,,
Cc1oc(C(=O)O)cc1COc1cccc2cccnc12,CID877495,,,,0.0,,,,0.0,0.0,,,,,,,0.0,
O=C1CCC(Cc2ccccc2)N1,CID99881,,0.0,,,,,,,,,,,,,,,
COc1ccc(NC(=S)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c(OC)c1,CID1430494,,,,,,0.0,,,,,,0.0,,,,,
CC(C)C(=O)NC(c1ccco1)c1c(O)ccc2ccccc12,CID2876800,,,,,,0.0,,,,,,0.0,,,,,
CC(C)(O)C1=NOC(c2ccccc2)C1,CID2841581,,,,,,,,,0.0,,,,0.0,,,,0.0
CCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCN(c3ccc(OC)cc3)CC1)S2,CID5086038,,,,,,,0.0,,,,,,,,,,0.0
CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,CID867425,,,,,,,,0.0,0.0,,,,,,,0.0,
Cc1ncsc1CCSc1nc2ccccc2c(=O)n1C,CID712173,0.0,0.0,0.0,,0.0,,0.0,,,,,,,0.0,0.0,,
Cn1nnnc1SCc1cc(=O)[nH]c2ccccc12,CID712174,,,,0.0,,0.0,,,,,,0.0,0.0,,,,
O=C(Oc1cccc2cccnc12)c1cccc(-n2cnnn2)c1,CID656055,,0.0,,0.0,,,,,,0.0,,,,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1,CID656056,0.0,0.0,,,0.0,0.0,,0.0,,,,,,,,,0.0
O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCN(c2ccccn2)CC1,CID16194249,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12,CID3242274,,,,,0.0,,,0.0,,,,,,,0.0,,
Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(C#N)cc4)n3n2)n1,CID3237303,0.0,0.0,,,0.0,,,,,,,,,,,,
FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1,CID3237302,,,,,0.0,,,,,0.0,,,,,,,0.0
CC1=C(C(=O)NCCN2CCN(C)CC2)C2(CCC(C)CC2)OC1=O,CID3237305,,,,0.0,,0.0,,0.0,,,,,,,,,
O=C(Nc1cccc2ncccc12)c1ccc2c(c1)OCCO2,CID952505,,,0.0,,0.0,,0.0,,,0.0,,0.0,0.0,,,,0.0
CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1,CID2966558,,,,0.0,,,,,,,,,,,,,
O=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3ccccc3c2N1,CID2879148,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1,CID1364846,0.0,0.0,0.0,,0.0,,,,,,,,,,,,
COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)COc3c(C)cccc3C)c2)cc1,CID1138540,,,,,,0.0,,,,,,,,,,,
O=c1[nH]nc(Cc2ccc3ccccc3n2)c2ccccc12,CID911034,,,,,,0.0,,,,,0.0,,,,0.0,,
CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1,CID1258446,,,,,,,,,,0.0,,,,,,,
O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1,CID2961023,,,,,,0.0,,,0.0,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1,CID1245495,,,,,,,,,,0.0,0.0,,,,0.0,,
CCOC(=O)c1sc2nc(CC(C)C)c3c(c2c1N)CCC3,CID951250,,,,,,,,,,,,,,0.0,,,
CC(NC(=O)c1csc2ccccc12)C1CCCO1,CID2971011,,,,,0.0,,0.0,,,,,,,,,,
O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1,CID3242491,0.0,0.0,,,0.0,,,,,,,0.0,,,,,0.0
Cc1cc(C)nc(SCC2COc3ccccc3O2)n1,CID3126463,,,,,,,0.0,,,,,,,,,,
CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccncc1,CID571889,,,,0.0,,,,,,,,,,,0.0,,
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccncc3)ccc2O1,CID9551809,,,,,,0.0,,,,,,,,,,,
CCN(CCNC(=O)CC1Oc2ccccc2NC1=O)c1ccccc1,CID5307207,,,,0.0,,0.0,,,,,,,,,,,0.0
CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C,CID2878634,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C,CID2360945,,0.0,,,,,0.0,,0.0,,,,,,,,
Cc1occc1C(=O)Nc1ccc2c(c1)CCC2,CID1245270,,,,0.0,,,,,,0.0,,0.0,0.0,,0.0,0.0,
O=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1,CID575642,,,,,,,,,,,,,,,0.0,,
Cc1cnc(NC(=O)CN2CCN(c3ccccn3)CC2)s1,CID651072,,,,,,,,,,,,,0.0,,,0.0,
Cn1c(SCC(=O)OCC(=O)c2ccccc2)nnc1-c1cccs1,CID1538766,,0.0,,,0.0,,,,0.0,,,,,0.0,0.0,,
COc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cn1,CID2511066,,,,,,,,,,,,,,,0.0,,
CCOC(=O)NC1(NC2CCCCC2)Oc2ccccc2O1,CID1540494,0.0,,,,,,0.0,,,,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)n1,CID2677697,0.0,,,0.0,,,0.0,0.0,,,,0.0,,0.0,,0.0,
Nc1nc2n(c1C(=O)c1ccccc1)CCC2,CID755897,,0.0,,,,,,,,,,,0.0,0.0,,0.0,
O=C(O)c1ccccc1-c1nc(=O)c2ccccc2[nH]1,CID653639,,,0.0,,,0.0,,,0.0,,,,0.0,,,,
Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1,CID796420,,,0.0,,,0.0,,,,,,,,,,,
N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,CID6619676,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,CID2975212,,,,,0.0,,,,,,,,0.0,,,,
Cc1nc2nc[nH]n2c(=O)c1C/C=C/c1ccccc1,CID1474418,,,,,,,,,,,,,,,0.0,,
COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccc(C)c(C)c5n34)CC2)cc1,CID1153527,,,,,,,,,,,,,,0.0,,,
COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1OC,CID2085926,,,,,,,,,,,,,,0.0,,,
S=c1[nH]nc(CSc2nc3ccccc3s2)o1,CID804977,,,,,,,,,0.0,,,,,0.0,,,
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1,CID4637858,,,,,,0.0,,,,,,,,,,,
Cc1cc(CNC(=O)Cc2ccc(F)cc2)c2ccccc2n1,CID1510418,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NC1=NCCCCCC1)c1cccs1,CID2324995,,,,,0.0,,,,,0.0,,,0.0,0.0,,,
Cc1ccc(C)c(N2CCN(C(=O)CN3C(=S)NC(C)(C)CC3C)CC2)c1,CID3264275,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1,CID1485462,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1,CID1485464,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3o2)cc1,CID2620903,,,,,,0.0,,,0.0,,,,,,,,
O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1,CID1551564,,,,,,0.0,,,0.0,0.0,,,,,,,
O=C(O)C(Cc1cc2ccccc2[nH]1)N1C(=O)C2CC=C(Cl)CC2C1=O,CID2946378,,,,,,,,,,,,,,,,0.0,
O=C(NN1C(=O)c2ccccc2C1=O)C1CCCCC1,CID833166,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(-c2nc(SCC(=O)N3CCCC3)c3c4c(sc3n2)CCCC4)n1,CID665834,0.0,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,,
NC(=O)c1c(N)sc(=S)n1CC1CCCO1,CID665836,,,,0.0,,,,,,0.0,,,,,,,
O=C(CSc1nnnn1-c1ccccc1)c1ccc(-c2ccccc2)cc1,CID1180767,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1,CID4548507,,,,0.0,,,,,,,,,,,,0.0,
O=c1c2ccccc2[nH]c(=S)n1CCN1CCN(Cc2ccccc2)CC1,CID1243401,,,,0.0,,,,0.0,,,0.0,,,,,,
O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl,CID834466,0.0,,,,,,0.0,,,,,,,,0.0,,
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,CID667476,,,,,,,,,,,1.0,,,0.0,,,
O=C(NC1CCCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12,CID3238730,,0.0,0.0,,,0.0,,,,0.0,0.0,,,,,,
O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1,CID3238732,,,,,,,,,,,,,,,,0.0,0.0
O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,CID4448276,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C)c(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1,CID5337626,,,,,,,,,,,,0.0,,,,,
O=C(COc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1)Nc1ccccc1,CID5740140,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc(-c2ccccc2)cs1)Nc1nccs1,CID2564305,0.0,,,0.0,0.0,,,,0.0,,,,,0.0,0.0,,
O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccco1,CID653658,,,,,,,,0.0,,,,,,,,,
Nc1ccc2oc(-c3cccs3)nc2c1,CID653654,,,,0.0,0.0,0.0,,,,,,,,,,,
O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1,CID1236900,,,0.0,,0.0,,,,,0.0,0.0,,,,,,
c1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1,CID649317,,,,,,,,,,0.0,,0.0,,,,,
CCn1nnc(-c2ccccc2NC(=O)c2cccc(-n3cnnn3)c2)n1,CID649312,,,,,0.0,,,,,,0.0,,,,,,
c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1,CID97023,,0.0,,0.0,,,,0.0,,,,0.0,,,,,0.0
O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCc2ccccc21,CID7207396,,,,,,,,,,,,,,,0.0,,
CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1,CID2948117,0.0,,,,,,0.0,,,,,,,,,0.0,
COc1ccc(CNC2CC(=O)N(C)C2=O)cc1,CID2858584,,,,0.0,,,,,,,,,0.0,,,,
O=C(OC(C(=O)NC1CCCC1)c1cccnc1)C1=Cc2ccccc2OC1,CID3230507,,,,,,,,,0.0,,,,,,,,
O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,CID2450685,,,,,,,,,,,,,,,0.0,,
CC(C)(C)Nc1nc(NC(C)(C)C)nc(-n2ccnc2)n1,CID3239868,,,,0.0,,,,,,0.0,,,,,,,
Cn1c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2ccccc21,CID3239862,,,0.0,,,,,0.0,,,,,,,,,
CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,CID3239861,,,,,,,,0.0,,,,,0.0,,,,
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)CC1C,CID3239864,,,,,,,,,0.0,,,,,,,,0.0
CC(=O)Nc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)c1,CID3239865,,,0.0,,0.0,,,,,,,,,,,,0.0
Cc1ccc(C(=O)Nc2nccc(-c3cccs3)n2)cc1,CID3698321,,,,,,0.0,,,,,,,,,,,
c1ccc2c(CN3CCCCCCC3)c[nH]c2c1,CID58953,,,,0.0,,,,0.0,,,,0.0,,,,,
c1ccc2sc(SN3CCOCC3)nc2c1,CID7619,,0.0,,,,,,,,0.0,,,,0.0,0.0,0.0,
O=c1[nH]c2cc(Cl)ccc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,CID1471936,,,,,,,,,,,,0.0,,,,,
CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1,CID3138232,,,,,,0.0,,,,,,,,,,,
CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1,CID3245572,,,,0.0,0.0,,,,,,,,,,,,
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1297632,,,0.0,,0.0,,,,,,,,0.0,,,,0.0
Cc1nc(C2=C(C(F)(F)F)ON/C2=C2/C=CC(=O)C=C2O)cs1,CID5389077,,,,,,,0.0,1.0,,,,,,,,,
CC(Cc1ccccc1)NC(=O)C1(c2ccccc2)CCOCC1,CID2900568,,,,,,,,,,,,0.0,,0.0,0.0,,
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCOCC1,CID872988,,,,,,,,,,,0.0,,0.0,,,,
C1=NC2=NC3=C(CCCc4ccccc43)C(c3ccccc3)N2N1,CID5389079,,,,,,,,0.0,,,,,,,,0.0,
COC1=CC(=O)/C(=C2\ONC(C)=C2c2ccccc2)C=C1,CID5389078,,,,,,,0.0,0.0,,,,,,,,,0.0
O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1,CID651884,,,,0.0,,0.0,,,,0.0,,0.0,,,,0.0,0.0
COc1ccc(CCNC(=O)CSc2cc(=O)[nH]c(N)n2)cc1OC,CID651881,,,0.0,,,,,,,,,,,,,,
Cc1oc(-c2nc3ccccc3n2C)cc1C(=O)c1ccccc1,CID874125,0.0,,,,,0.0,,,,,,,,0.0,0.0,,
CC1(c2ccccc2)CC(C)(C)N(C(=O)C2CCCO2)c2ccccc21,CID2852768,,,,,,0.0,,,,,,,,,,,
O=C1N/C(=C/c2ccc(Br)s2)C(=O)N1c1ccccc1,CID2177899,,,,,,,,,,,,,,0.0,,,
O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)NC1CCCCC1,CID654100,,,,,0.0,,,,,,0.0,,0.0,,,,
O=S(=O)(c1cccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1)N1CCOCC1,CID654106,,,0.0,,0.0,,,,,,,,,,,0.0,0.0
COc1ccccc1-c1ccc(NC2CCCCC2)nn1,CID654107,0.0,0.0,0.0,0.0,,,,,,,0.0,,,,,0.0,
O=C1CC(C(=O)Nc2ncccn2)C(c2ccccc2)O1,CID2925055,,,,,,,,,,0.0,,,,,,,
Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1,CID1596915,,0.0,,0.0,0.0,,,,,,,,,,,,
COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccnc1,CID881441,,,0.0,,,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)CC1,CID2954980,,,0.0,0.0,,,,0.0,0.0,,,,,,,,0.0
COc1ccccc1OC(C)C(=O)NNC(=S)NC1CCCC1,CID2954982,,,,,,,,,,,,,,0.0,,,
CCCc1cc(=O)nc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)[nH]1,CID2196292,,,0.0,,,,,0.0,0.0,,,,,0.0,0.0,0.0,
O=C(NCC1CCCO1)C1CC(=O)N(C2CCCCCC2)C1,CID3241478,,,0.0,,,,,,,,,,,,,,0.0
CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,CID664757,,0.0,,0.0,,0.0,,,,,,0.0,,,0.0,,0.0
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,CID664759,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
O=c1c2ccccc2nc(-c2ccco2)n1-c1cccc2ccccc12,CID878934,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)c1cc(=O)c2ccccc2o1)NC1CCCCC1,CID2343995,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)c1cccn2c(=O)c3cc(Br)ccc3nc12,CID3241471,,,,,,,,,,,,,,,,0.0,
CC(C)(C)c1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1,CID1356871,,,,,,0.0,,,,,,,,,,,
O=C(OCc1ccccc1)N1CCOCCN(C(=O)OCc2ccccc2)CCOCC1,CID1101146,,,,,,,,,,,,,,,0.0,,
O=C1C=CC(=CNNc2cc(N3CCCC3)nc(N3CCCC3)n2)C=C1,CID5340670,,,,,,,,,,,,,,0.0,,,
O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,CID1164757,,,,,,,,,,,0.0,,,,,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(=O)c2ccccc2o1,CID2432411,,,,,,,,,,,0.0,,0.0,,0.0,,
CN(CC(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,CID3907128,,,,,,,,,,,0.0,,,,,,
O=S(=O)(c1ccc(Cl)cc1)c1ccccn1,CID699459,,,,,,,,,,0.0,,,,0.0,,,0.0
CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)N4CCCCC4)c(N)c23)CO1,CID1090716,,,0.0,,,,,0.0,,,,,,,0.0,,
CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1,CID731715,,,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,
COc1ccc(NC(=O)NCCCN2CCCCC2C)cc1,CID3239013,,,,,,,,0.0,,,0.0,,0.0,,,0.0,
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)n1,CID3239016,,,,,,,,,0.0,,,,,,,,0.0
Cn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21,CID3239015,,,,0.0,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)cc1,CID3275623,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,CID2965943,,,,,,,,,0.0,0.0,,,0.0,,,,
CCOC1OC(C(=O)Nc2ccccc2)=CC(c2coc3ccccc3c2=O)C1CCCO,CID16197067,,,,,,,,,,,,,,,0.0,,
CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,CID2193374,,0.0,0.0,,0.0,,,0.0,0.0,,,,0.0,0.0,0.0,,
CCOC(=O)N1CCC(NC(=O)c2cnc3n(c2=O)CCS3)CC1,CID3864482,,,,0.0,,,0.0,,,,,,,,,,
O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc21,CID742991,,,,,,0.0,0.0,,,,,,,0.0,,0.0,
O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,CID2051205,,,,0.0,,,,,,,,,0.0,,,,0.0
C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12,CID2482938,,,,,0.0,,,,,,0.0,,,,,,
Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1,CID973047,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,0.0,,,0.0,,
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1,CID3243891,,,,,,,0.0,0.0,,,,,,,,,
COc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-],CID740597,,,,,,,,,,,,,,,0.0,,
O=C(CC1(C(F)(F)F)OCCO1)Nc1ccc2c(c1)OCO2,CID2319923,,,,0.0,,,,,0.0,,,,,,,,
Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,CID2475132,,,,,,,,,,,,,,,0.0,,
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccco1,CID659293,,,0.0,,,,,,,,,,,,,,0.0
Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1,CID3241039,,0.0,,0.0,,,,,,,,,,,,,
O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CCCC1,CID3241032,,,,,,,,,,,0.0,0.0,,,,,
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,CID658121,,,0.0,,0.0,,0.0,,0.0,,,,,0.0,,0.0,
CCOC(=O)C1=C(C)NC(SCC(=O)Nc2nc(C)cs2)=C(C#N)C1c1cccs1,CID658126,,,,,0.0,,,,0.0,,,,,,,,
O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)cc1,CID7119146,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1,CID658128,0.0,0.0,,,,,,,,,0.0,,,,,,
COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSc1ccccn1,CID658129,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,0.0,0.0,
COc1ccccc1-c1n[nH]c2c1C(C)CCC2C(C)C,CID6544462,,,,,,0.0,,,,,,,,,,,
CC(C)N1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O,CID2300739,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1,CID2997675,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1,CID1514690,,,,,,,,,,,,,,,0.0,,
Clc1ccc(-c2noc(CN3CCCC3)n2)cc1,CID727946,,0.0,,,,,,,,,,,0.0,,,0.0,0.0
On1c2c(c3c4nonc4ccc31)CCCC2,CID673744,,,,,,,,,0.0,,,,,,,,
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O,CID2099531,,,,,0.0,,,,0.0,,0.0,,,,,,
C/C(=N\NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(C)o1,CID3722818,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl,CID2389423,,,,,,,,,,,,,,0.0,,,
O=C1C=CC(NC(=S)NC(=O)c2ccco2)=C/C1=C1\Nc2ccccc2O1,CID5348643,,,,,,0.0,,,,,,,,,,,
COc1ccc(C2SCC(=O)N2c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1,CID3821759,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nnc(-c2ccncc2)o1)c1ccc(Br)s1,CID4656856,,,,,,,,,,,,,,0.0,,,
c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1,CID941408,,0.0,0.0,0.0,,,0.0,,,,,,,,,,
COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,CID1259816,0.0,,,,0.0,,,,,0.0,,,,0.0,,,
O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1,CID2586240,0.0,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
CC(CCc1ccccc1)Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-],CID2890098,,,,,,0.0,,,,,,,,,,,
Cc1ccnc(NCn2nnc3ccccc32)c1,CID824234,,,,,,0.0,,,,,,0.0,,,,,
CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1,CID2959860,0.0,0.0,0.0,,0.0,,,,0.0,0.0,,0.0,0.0,,,0.0,
CC(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1,CID2093488,,,,,,,,,,,0.0,,,,,,
O=C1C=C/C(=C\NNC(=O)Cn2cnc([N+](=O)[O-])n2)C(O)=C1,CID6519447,,,,,,,,,,,,,,0.0,,,
CC(C)NC(=O)N(O)C1N(Cc2ccc3c(c2)OCO3)C(=S)SC1(C)C,CID660461,,,0.0,0.0,,,,,,0.0,0.0,,,,,,
S=c1nn[nH]n1C12CC3CC(CC(C3)C1)C2,CID917107,,,,,,,,,,0.0,,,,,,,
Cn1c(=O)c2cn(Cc3ccc(Cl)cc3)cc2n(C)c1=O,CID753671,,,,,,,0.0,,,,,,,,,,
Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O,CID662827,,,0.0,,,,,,,0.0,,,,,,,0.0
Cc1cc(C)nc(SCCC(=O)Nc2cccc3ccccc23)n1,CID851328,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Cl)c1,CID4056807,,,,,,,,,,,,,,,0.0,,
O=C(CNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCOCC1,CID2098560,0.0,0.0,,,,,,,,,,,,,,,0.0
O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1,CID9551309,,,,,,,,,,,,0.0,,,,,
Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)Nc3cccc(F)c3)c3ccccc3)ccc2n(C)c1=O,CID9551300,,,,,,0.0,,,,,0.0,,,,,,
c1coc(CNc2nc(-c3ccncc3)cs2)c1,CID2901964,,1.0,0.0,,,,,0.0,,,,,0.0,,,,0.0
CCOc1ccc(/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1,CID657608,0.0,,0.0,,,,,,,,0.0,0.0,,,0.0,,0.0
Cc1cc2nncn2c(Cc2ccccc2)n1,CID657609,,0.0,,,,,,0.0,,,,,,,0.0,,
O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1,CID3243062,,,,,0.0,,,,,,0.0,,,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1,CID3243060,,,,,,,,,,,,,,,,,0.0
O=C(c1ccco1)c1cn(CC(=O)N2CCCC2)c2ccccc12,CID955159,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12,CID2125372,,,0.0,,,,0.0,,0.0,,,,0.0,,,,0.0
Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1,CID3245057,,,,0.0,,,,,,,,,0.0,,,0.0,
O=C1CC(c2ccc(S(=O)(=O)NCc3ccncc3)cc2)CN1,CID3888077,,,,,,,,,,,,,,,,,0.0
O=C(NC1CCSC1=O)c1cccc(C(=O)NC2CCSC2=O)c1,CID647954,,,,,0.0,0.0,0.0,,,,,0.0,0.0,,,,
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,CID3245058,,0.0,,,,,0.0,,,,,,,,,,
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1,CID5771425,,0.0,,,,,,0.0,,,,,,,,,
O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)c1ccccc1F,CID647350,,,,,,,0.0,,,,,,,,,,
O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,CID3148603,,,,,,,,,0.0,,,,,,,,
O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,CID3148600,,,,,,,,,0.0,,,,,,,,
Cc1ccc2c(c1)N/C(=C1/C=CC(NC(=O)c3ccncc3)=CC1=O)O2,CID5405465,,,,,,,,,,,,,,,0.0,,
Cc1ccc(Oc2nn[nH]n2)cc1,CID5152789,,,,,,,,,,,,,,,0.0,,
COc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,CID5307860,,,,,,,,,,,,,,,,0.0,
Cc1cccc(N2CCN(C3=NC(=O)C(=C4CCCCC4)S3)CC2)c1,CID1345954,,,,,,,0.0,,,,,,0.0,,,0.0,
CC(=O)N1C=CN(C(C)=O)C(c2cn(C)c3ccccc23)C1c1cn(C)c2ccccc12,CID2828444,,,0.0,,0.0,,,0.0,,,,,,,,,
COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)cc1,CID12004795,,,,,,,,,,,,,,0.0,,,
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,CID774814,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(CCNC(=O)CSc2nn(-c3ccc(C)c(Cl)c3)c(=S)s2)cc1OCC,CID2426866,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,CID1487587,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1,CID2140141,,0.0,,,,,,,,,,,0.0,0.0,,0.0,
CCn1c(=O)cc(OCC(=O)N2CCCCCC2)c2ccccc21,CID3242133,,,,,0.0,,,,,,0.0,,,,,,0.0
c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1,CID1234088,0.0,0.0,,,,,0.0,,,,,,,,,0.0,
C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1,CID5206222,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccc(Cl)cc2)o1,CID2349433,,,0.0,,0.0,,,,0.0,,,,,,,,0.0
NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1,CID2321171,,,,,,,,,,,0.0,,,,,,
O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1,CID1480678,,,,,,,,,,,,,,0.0,0.0,,
Cc1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1,CID1201836,,,,,,,,,0.0,,,,,,,,
COc1ccc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2c1,CID1117871,,,,,,0.0,,,,,,,,,,,
COc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1,CID1244882,,,,,,,,,,,0.0,,,,,,
O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1,CID1370058,,,,,,0.0,,,,,,,,,,,
CCN(C(=O)CN1C=NS(=O)(=O)c2ccccc21)c1ccccc1,CID7125872,,,,,,,,,,,,,,,0.0,,
O=C(Cn1c(-c2ccccc2)noc1=O)NCc1ccccc1,CID647045,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,0.0,,
CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1,CID3240571,,,,,,,0.0,,0.0,,,,,,0.0,,
Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1,CID3240572,,,,,,,,,,,,,0.0,,0.0,0.0,0.0
Cc1cc(NC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1,CID3240573,,,,,,0.0,,,,,,,0.0,,,0.0,
O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1,CID4248965,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,CID1152575,0.0,,,,0.0,,0.0,,,,,,,,,,0.0
CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1,CID666840,,0.0,,,,,0.0,,,,,,,,,,
c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1,CID666841,,0.0,0.0,0.0,,,0.0,,,,,,,,,,
Cc1ccc(N(Cc2ccc(C(=O)NN=C3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C,CID12005470,,,,,,,,,,,,,,,0.0,,
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2,CID2965171,0.0,,,,,,,,0.0,,,,,,,,0.0
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,CID2122407,,,,,,,,,,,,,,0.0,,,
Cn1c(CN2CCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21,CID1253604,,,0.0,,,,,,0.0,,0.0,,,,,,0.0
CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1,CID649685,,,,,,,0.0,,,,0.0,,,,,,
Cc1ccc(NC(=O)COS(=O)c2ccc(C)cc2)cc1,CID649684,,,,0.0,0.0,,0.0,0.0,,,,,,,,,
COc1ccc(N(C2CSC2)S(=O)(=O)c2ccccc2)cc1,CID649687,,,,,,,0.0,,,0.0,,,0.0,0.0,,,
Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)S(=O)(=O)c1ccccc1)c1nnnn12,CID649686,,,,,,,,0.0,,,,,,,,,0.0
Cc1ccsc1/C=N/NC1=c2ccccc2=NC1=O,CID802683,,,,,,,,,,,,,,,0.0,,
CC(C)C1C2=C(CC(C)(C)CC2=O)ON1c1ccccc1,CID2860985,,,,,,,0.0,0.0,,,,,,,,,
CCCCOc1ccc(NC(=O)CCSc2nccn2C)cc1,CID2858011,,,,,,0.0,,,,,,,,,,,
Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1,CID4111713,,,,,,,,,,,,1.0,,,,,
COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2C)c1,CID2540266,,,,,,,,,,,,,,0.0,,,
O=C(c1ccco1)N1C(=O)c2cccc3cccc1c23,CID2236435,,,0.0,,,,,0.0,,0.0,,,0.0,,,,
O=C1c2ccccc2C2NC(=O)C3(CCCCC3)N12,CID666265,,,,0.0,,0.0,,,,0.0,,,,,,0.0,
Cc1cc(NC(=O)c2ccccc2F)n(-c2nc3ccccc3[nH]2)n1,CID666262,,0.0,,,,,,,,,,0.0,,,,,
Cc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1,CID666263,,,,,,,0.0,,,,,,,,,,
N#C/C(=C\c1ccc[nH]1)S(=O)(=O)c1ccccc1,CID971747,,,0.0,0.0,,,,,,,,0.0,,,,,0.0
CCOC(=O)c1sc2c(c1C)c(=O)c(C(=O)OCC)cn2CC,CID622237,,,,,,0.0,0.0,,,,,,,0.0,0.0,,0.0
CC(NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1,CID3253072,,,,,,,,,,,,,,,0.0,,
CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1,CID3239787,0.0,,,,0.0,,0.0,,,0.0,,,,,,0.0,
O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,CID3239786,,,,,,,,0.0,,,,,,,,,0.0
O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1,CID3243889,,,,,,,,,,,,,0.0,,,,0.0
CS(=O)(=O)N1CCc2cc(C(=O)N3CCOCC3)ccc21,CID2301990,,,0.0,0.0,,,,0.0,,,0.0,,,,,0.0,
CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCOCC1,CID2249574,,,,0.0,,0.0,,,,,,,,,,0.0,
CCOc1ccc(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)cc1,CID4208289,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccco1,CID2269654,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c2c(N)c(C(=O)N3CCCCCC3)sc2n1,CID652402,,0.0,,,0.0,,,,,,,,,,,,0.0
O=C(Nc1nccs1)c1ccc(NC(=O)c2ccco2)cc1,CID652401,,,,,0.0,,,0.0,,0.0,0.0,,,,,0.0,
c1ccc(Cn2c(-c3ccccc3)nc3nc4ccccc4nc32)cc1,CID930274,,,,,,,,,,,,,,,0.0,,
CCOC(=O)Cc1csc(SCn2nnc3ccccc3c2=O)n1,CID2106237,,,,,0.0,,,,,,0.0,,,,,,0.0
CC1=CC(=O)C=C(C)C1=NOc1ccccc1[N+](=O)[O-],CID1211026,,,,,,,,,,,,,,0.0,0.0,,
OC(COc1cccc(OCC(O)CN2CCCC2)c1)CN1CCCC1,CID2915175,,,,,0.0,,,,,,,0.0,,,,,
COc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,CID3238675,,,0.0,,,,,,,,,,,,,,
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,CID654805,,,,,0.0,,,,,,,,,,,,
CCN(CC)C(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1,CID654804,,0.0,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,0.0,,
O=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,CID1045803,,,,,,,,,,,,,,0.0,,,
Cc1cccc2cc(CNCC3CCCO3)c(Cl)nc12,CID3219489,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccncc1,CID2539416,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0,0.0,,,,
O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1,CID2013647,,,,,,,,,,,,,,0.0,0.0,,
CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1,CID2539413,0.0,0.0,,0.0,,0.0,,,,,,,0.0,,,,0.0
Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCCC3)sc21,CID5309217,0.0,,,0.0,,,,,,,,,,,,,
O=C1C(Cl)=C(N2CCOCC2)C(=O)N1CCc1ccccc1,CID724964,,,0.0,0.0,,,0.0,,,,0.0,,,0.0,,,0.0
COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)CS3=O)cc1,CID5309219,,,,,,,,0.0,,,,,,,,,0.0
O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccco1,CID647827,,,,,,,0.0,,0.0,,,,,,,0.0,0.0
Cc1ccc(-c2noc(C3CCCN(C(=O)C4CCCCC4)C3)n2)o1,CID647826,,,,,0.0,,,,,,0.0,,,,,,0.0
O=C(NCC1CCCO1)c1c(O)n2c3c(cccc3c1=O)CC2,CID647822,,,,,0.0,,0.0,,,0.0,,,,,,,0.0
O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,CID2950251,,,,,,0.0,,,0.0,0.0,,,,,,,
Cc1n[nH]c(=O)nc1NCc1ccco1,CID647829,,0.0,,,,,,,0.0,,,,,,0.0,,
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,CID3243887,,0.0,,0.0,,0.0,,,,,,,0.0,,,,
O=S(=O)(Nc1nc2ccccc2nc1N1CCCCC1)c1ccccc1,CID2303593,,,,,,0.0,,,,,,,,,,,
N#Cc1c(-n2ccnc2)cccc1-n1ccnc1,CID2726179,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc(=O)c2[nH]cnc2[nH]1)NC1CCCCC1,CID2224327,,,,,,,,,,0.0,,,0.0,,,,
O=C(NCc1ccco1)c1noc2c1CCCC2,CID3243881,,0.0,,,,,,,,,,,,,,0.0,
O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1,CID4062821,,,,,,,,,,0.0,,,,,,,
CC(C)(C)c1cc(CNC2CS(=O)(=O)CC2O)cc(C(C)(C)C)c1O,CID658493,,,,,,,,0.0,,0.0,,,,,,,
C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2oc2ccccc23)CC1,CID2012115,,0.0,,,,,,,,,,,,,,,0.0
O=C(NC1CCCCC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2,CID4744486,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,CID1248866,,0.0,0.0,,0.0,,,,,0.0,,,,,,0.0,
O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2,CID1248867,,,,,,,,,,,0.0,,,0.0,,,
CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1,CID651725,,,,,,,0.0,,,0.0,,0.0,0.0,,,,
CCc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1,CID651729,,,0.0,,0.0,,0.0,,0.0,,0.0,,0.0,,,0.0,0.0
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1,CID2997951,,,,,0.0,,,,,,,,,,,,0.0
O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccs1,CID663384,0.0,,0.0,,0.0,0.0,0.0,,,,,,,,,,0.0
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1,CID663385,,,,,,,0.0,,,,,,,,,,
O=C(CCC1COc2ccccc2O1)NC1CCCCC1,CID2968531,,,,,,0.0,,,,,0.0,,,,,,
O=C(CSc1nncs1)NC(=O)NCc1ccccc1,CID2507780,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,0.0,,
O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,CID3236257,,,0.0,,0.0,,,,,,,,0.0,,,,
CCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2,CID2104638,,,,,0.0,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,CID647117,,,0.0,,0.0,,0.0,,,,,,0.0,,,,
O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,CID1995044,,,,,,,,,,,0.0,,,,,,
COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccco1,CID1265073,,,,0.0,0.0,,0.0,0.0,,,,,,,,,
c1csc(CN2CCN(Cc3cccs3)C2c2cccs2)c1,CID566392,,,,,0.0,,,,,,,,0.0,,0.0,,
Clc1ccc(-c2nnc(N3CCCC3)nn2)cc1,CID535812,,,0.0,,,,0.0,,,,,,,,,,
Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1,CID2566262,,,,,,,,,0.0,,,,,,,,0.0
O=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)OC1CCCCC1,CID650497,,,,,,,,,0.0,,,,,,,,
O=C(c1cccs1)N1CCN(C(=O)N2CCOCC2)CC1,CID650494,,,,0.0,,,,,,,,,,,,,
O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCCC1,CID1083196,0.0,,,,,,0.0,,,,0.0,,0.0,0.0,,,
CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(S(C)(=O)=O)CC4)n3)cc2)CC1,CID650498,,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,0.0,0.0
COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1,CID2999206,,0.0,,,,,0.0,,,,,,0.0,,,0.0,
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1,CID1088664,,0.0,,,,,,,,0.0,,,,,,,
COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O,CID2999201,0.0,,0.0,,0.0,0.0,,,,,,,,,,,
CC(C)CC1NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,CID2999202,,,0.0,,,,,,,,,,0.0,,,,
Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12,CID2999203,0.0,0.0,,0.0,0.0,,,,,,,0.0,,,0.0,,
O=C1OCCC1N1C(=O)c2ccccc2S1(=O)=O,CID2999208,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(C(=O)Nn2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1,CID2952899,,,1.0,0.0,0.0,,,,0.0,,0.0,,,,,,
O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID3621326,,,,,,,,,,,,,,0.0,,,
OCCN1CCN(C(c2cccs2)c2ccc3cccnc3c2O)CC1,CID3243517,,,,,,,,,,,,,,,,,0.0
O=c1nc(SCc2cc(=O)n3ccccc3n2)[nH]c2c1CCC2,CID3243511,,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0
C/C(=N\O)C1/C(=N/O)CC2C1C2(C)C,CID3243510,,,0.0,,,,,,,,0.0,,,,,,
CN1CCN(c2nc(N3CCN(c4ccccc4)CC3)ncc2F)CC1,CID1085354,,,,,,,,,,,,,0.0,,,,0.0
O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(c2ccccc2)CC1,CID3241919,0.0,,,,,,,0.0,,,,,,,,,
CCN1CCCC1CNC(=O)c1csc2c1CCCC2,CID3241911,,,,0.0,0.0,,,,,,,,,,,,
Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCOCC3)cc2s1,CID3241910,,,,,0.0,,0.0,,,0.0,,,,0.0,,,
O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccn2)CC1,CID3241912,,,0.0,,,,0.0,,,,,,,,,0.0,0.0
Cc1nn(C)cc1CNC(=O)C1C2CCC(O2)C1C(=O)O,CID3241914,,0.0,,,,,0.0,0.0,,,,,,,,,0.0
CC1CCN2c3nc4ccccn4c(=O)c3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,CID666731,,,0.0,,,,0.0,,0.0,,,,,,,,
Cc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)N2CCCC2)cc1,CID2266338,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)NNC(=O)CCn2nnc(-c3ccc(C)cc3)n2)cc1OC,CID1166653,,,,,,,,,,,,,,,0.0,,
COc1ccccc1OCCNC1=NCCC1,CID2123608,,,,0.0,,,0.0,,,,,0.0,,,,,
Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C,CID2123600,,,,,0.0,0.0,,,,,0.0,,0.0,,,,
O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2)no1,CID1479587,,,,,,,,,,,,,,0.0,,,
c1ccc(-c2nc3nonc3nc2-c2ccccc2)cc1,CID568592,,,,0.0,,,0.0,,,,,0.0,,,,,
O=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1,CID2916457,,,0.0,,,0.0,,,,,,,,0.0,0.0,,
CSc1c(CC(=O)Nc2ccccc2)n(Cc2ccccc2)c2ccccc12,CID1260556,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1CCN(C(=O)Cc2cccc3ccccc23)CC1,CID975943,,,,,,,,,,,0.0,,,,,,
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1,CID2116482,,0.0,,0.0,,0.0,,,,,,,,0.0,,0.0,
O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,CID2839452,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1,CID3244259,0.0,,,,,,0.0,0.0,,,,,,,,,
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,CID3244255,0.0,0.0,,,,0.0,0.0,,,,,,,,,,
CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1,CID1245049,0.0,,,,,,,,,,,0.0,0.0,,,,
Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,CID16192262,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1cc(C)ccc1C,CID2973038,,,,,,0.0,,,,,0.0,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1,CID3240191,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,,,,,0.0,0.0
CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Cl,CID2544580,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,0.0,0.0,,,0.0,0.0
O=C(NN/C=C1\C=Nc2ccc(Br)cc21)c1ccn(Cc2ccc(Cl)cc2)n1,CID5725687,,,,,,,,,,,,,,0.0,,,
CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1,CID2127609,,,,,,0.0,,,,,,,,,,,
COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)ccc1OC(C)=O,CID1040976,0.0,,,0.0,,,,,,,,,,0.0,,,
c1ccc2c(c1)C(=Nn1cnnc1)c1ccccc1-2,CID2312923,,0.0,,,,,,,,,,0.0,,,,,
O=C1CC(=O)N(c2ccccc2)c2ccccc21,CID2146183,,,,0.0,,,,,0.0,0.0,0.0,,,,,0.0,
O=C1C=CC(=C2N=CC=C(c3cccs3)N2)C=C1,CID5524418,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2,CID1244312,,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,0.0,0.0
CC[n+]1ccc(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc21,CID5767227,,,,,,,,,,,,,,0.0,,,
CCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2cc(OC)c(OC)cc2c1=O,CID3240885,,,,,,,,0.0,0.0,,,,0.0,,,,
CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1,CID3240880,,0.0,,,,,,,,,,,,,,0.0,0.0
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,CID2094003,,,,,,,,,,0.0,,,0.0,0.0,,,
CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1,CID2938153,,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,CID2079836,,0.0,,,,,,0.0,,,,0.0,,0.0,,0.0,0.0
CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,CID660388,,,,,,,,,0.0,,0.0,0.0,,0.0,,,
CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C,CID660387,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,,0.0
CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1,CID2124393,0.0,,,0.0,0.0,0.0,,,,0.0,0.0,,,,,,
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl,CID1093368,0.0,,0.0,,0.0,,,,,0.0,0.0,,,,,,0.0
Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1,CID3843838,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1,CID4144138,,,,,,,,,,,,,,,0.0,,
N#CC(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1,CID3000038,,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,,
c1ccn2c(SCc3cn4ccsc4n3)nnc2c1,CID3000037,0.0,0.0,,,0.0,,,,,,,,0.0,,0.0,,
O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2,CID3000036,,,,,0.0,,,,,,,,,,,0.0,
Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1,CID3000032,,,0.0,0.0,,,0.0,0.0,,,,,,,,,
Cc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(-c2ccccc2)n1,CID3000031,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C,CID3000030,0.0,,,,,,,,,,,0.0,,,,,
Cc1cnc(Nc2nc3ccccc3o2)nc1C(=O)Nc1cccc(C(F)(F)F)c1,CID666713,0.0,,,,0.0,,,,,,,,,,,,
CN1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1,CID2973815,0.0,,,0.0,,,,0.0,,,0.0,,,,,,0.0
Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)o1,CID666719,,,,0.0,,,0.0,,,,,0.0,,,,,0.0
O=C(OCc1c(Cl)nc2sccn12)c1cc2c(s1)CCCC2,CID2367298,,,,,,,,,0.0,,,,,0.0,0.0,,
O=c1/c(=C/c2ccccc2OCc2ccccc2F)sc2nc3ccccc3n12,CID1334860,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1C,CID16196235,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ncn[nH]1)Nc1nc(-c2ccccc2)ns1,CID852350,,0.0,0.0,0.0,,,,,0.0,,,,0.0,,,0.0,
C=CCC1=CC=C/C(=C\NNC(=O)c2ccccc2OC)C1=O,CID16193908,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,CID2338757,,,,,,,,,,0.0,,,,,,,
FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1Cl,CID6413481,,,,,,,,,,,,,,0.0,,,
COCCn1c(-c2cccs2)cs/c1=N\c1cccnc1,CID3923344,,,,,,,,,,,,,,0.0,,,
CC(=O)Nc1nonc1-c1ccccc1,CID794223,,,0.0,,,,,0.0,0.0,,,,,0.0,,,
Cc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1,CID1297200,,,,,,,,,,,,,,,0.0,,
Cn1c(NC(=O)C2CCCC2)cc(=O)n(C)c1=O,CID2148455,,0.0,,,,0.0,,,,,,,,,,,0.0
CCOc1ccc2ccccc2c1C(=O)Nc1cc(=O)n(C)c(=O)n1C,CID2148451,,,0.0,0.0,0.0,,,,,,0.0,0.0,,,,,
O=C(c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID1151563,,,0.0,,,,,,0.0,0.0,,,,0.0,,,
Cc1cc(=O)nc(SCC(=O)NCCOc2ccccc2)[nH]1,CID2293581,,,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,,0.0,
O=C(COn1nnc2ccc(Cl)cc21)NC12CC3CC(CC(C3)C1)C2,CID5029944,,,,,,,,,,,0.0,,,,,,
c1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1,CID2330315,,,,,,,,,,,0.0,,0.0,,,,
CC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C,CID1451366,,,,,,,,,0.0,0.0,0.0,,,,,,
O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1,CID3211717,,,,,,,,,,,0.0,,,,,,
O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1,CID3211713,,,,,,,,,0.0,,0.0,,,,,,
N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1,CID4880464,,,,,,,,,,,,,,,0.0,,
O=C(N1CCOCC1)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1,CID2980696,,,0.0,0.0,,,,,,,,,,,,,
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,CID10145,,,,,,,,,,,0.0,,0.0,,,,0.0
c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1,CID850594,0.0,,0.0,0.0,,,,,,,,,,,,0.0,
COc1ccc(Oc2c(OC)cc(NCCCCCNC(C)C)c3ncccc23)cc1,CID436997,,,,,,,,0.0,,,,,,,,,
O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCCC1,CID1258688,,,,,0.0,,,0.0,,,0.0,,0.0,,,,
COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)s2)c1,CID1258683,,,,,,,,,,,,,,0.0,,,
C#CCSc1nnc(-c2cccc3ccccc23)o1,CID663635,,,,,,,,,,,,0.0,0.0,,,,
CCCc1nnc(NC(=O)CCC(=O)N2CCCCCC2)s1,CID663630,,0.0,,,,0.0,,,0.0,,,,,,,0.0,
Cn1c(=O)c2c(nc(OCC3COC(C)(C)O3)n2Cc2ccccc2F)n(C)c1=O,CID663638,,,0.0,,,0.0,0.0,,,,,,0.0,,,,
O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1,CID2968088,0.0,,,0.0,0.0,,,,0.0,0.0,,,,,,,0.0
O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1(Nc1ncccn1)C(F)(F)F,CID2968082,0.0,,,,,,,,,,,,,,,,
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)OCc2ccccc2)n1,CID665673,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,,,,
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OC2CCCCC2)n1,CID665674,0.0,,,,,,,,,,,,0.0,,,,
O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)Nc1nccs1,CID648058,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,,,,0.0,0.0
Nc1nc2c(s1)CC(c1ccccc1)CC2,CID648057,,,,,0.0,,,,0.0,,,,,0.0,,,
CCOC(=O)c1cc2sccc2n1CC(=O)c1ccc2c(c1)OCCO2,CID648051,,0.0,,,,,0.0,0.0,,0.0,,,,0.0,,0.0,
CC(=O)c1cc2c(cc1NC(=O)C1CCC1)OCO2,CID857064,,,,,,,,,,,,,,,0.0,,
COc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1,CID2515908,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)C1c1ccncc1,CID694901,,0.0,0.0,,,,,,0.0,,,,,,,,
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(C)oc3C)c2)cc1,CID2688066,,,,,,,,,,,,,,0.0,0.0,,
Cc1nc(CSc2ccc(Cl)cc2)cc(N2CCOCC2)n1,CID1489495,,,,,,,,,,,,0.0,,,,,
CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1,CID2550156,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,,,,,0.0,
c1ccc(CNCCN2CCNCC2)nc1,CID81406,,0.0,,0.0,,,0.0,0.0,,,,0.0,0.0,,,,
C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1,CID682772,,,,,,0.0,,,,,,,,,,,
Nc1nc(NCC2CCCO2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],CID3536407,,,,,,,,,,,,,,,0.0,,
Fc1cc2nccnc2cc1N1CCSCC1,CID972783,,,0.0,,,,,,,,,,,,,0.0,
COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2,CID2576875,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(C3CC3)c2C)cc1,CID2325885,,,,,,,,,,,,,,0.0,,,
O=C(OC(C(=O)NC1CCCCC1)c1ccccn1)c1cccs1,CID3228507,,,,,,0.0,,,,0.0,0.0,,,,,,
O=C(OC(C(=O)NC1CCCC1)c1ccccn1)c1cccs1,CID3228506,,,,,,,,,,,,0.0,,,,,
COC(=O)c1sccc1NC(=O)c1c(C)noc1C,CID1247018,,,,,,,0.0,,,,,,,,,0.0,
CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nccs1)(C3)C2,CID2999599,,0.0,,0.0,,,0.0,0.0,,,0.0,,,,,,0.0
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1COc2ccccc2O1,CID2999596,,,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,,,,0.0
C/C(=N\OCC(=O)Nc1nc2ccccc2s1)c1ccccc1,CID937480,,,,,,,,,,,,,,0.0,0.0,,
CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1,CID2226469,,,,0.0,,,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,CID1264627,,,,,,,,,,0.0,,,,,,0.0,0.0
O=c1ccnc(S/C=C/c2ccccc2)[nH]1,CID746485,,0.0,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,0.0
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccncc1,CID719205,,0.0,,,,,,,0.0,,,,,,,,
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID2106979,,,,,,,,,,,0.0,,0.0,,,,
COc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c2ncccc2c1,CID271578,,,,,,,,0.0,,,,,,,,,
O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCOCC1,CID651499,,,,0.0,,,,,,,,,0.0,0.0,,,
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1,CID651498,,,0.0,0.0,,,0.0,,,,,0.0,0.0,,,,
O=C(NCCc1csc(-c2ccccc2)n1)c1cccs1,CID5310230,,,,0.0,,,,,,,0.0,,,,,,
OC1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1,CID651495,,,0.0,,,,0.0,,,,,,0.0,,,,
CN1C(SCC(=O)N2CCCc3ccccc32)=NN/C1=C1/C=Nc2ccccc21,CID5310235,,,,,,,,,,,,0.0,,,,,
O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccco1,CID5310234,,,,,,0.0,0.0,0.0,,,,,,,,,
O=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1,CID935646,0.0,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
Cc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1,CID2522474,,,,,,0.0,,,0.0,,,0.0,,,,,
O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1cccc2ccccc12,CID1135967,,,,,,0.0,,,,,,,,0.0,,,
Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID5308041,,,,,,,,0.0,,0.0,,,,,,,
CCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,CID5308043,,,0.0,,,,0.0,,,0.0,,,,,,,
CCN(CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1ccccc1,CID5308042,0.0,,,,,,,,,,,,0.0,,,0.0,
Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,CID5308044,,,0.0,0.0,,,,,,,,,,,,,
O=C(NC1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,CID5308047,0.0,,,0.0,,,,0.0,,,,0.0,0.0,,,,
CCOC(=O)C1CCCN(C(=O)Cn2nc(CC)n3c(cc4sccc43)c2=O)C1,CID5308046,,0.0,,,,,,0.0,,,,,,,,,
C/C(=N/N=C(\C)C1C(=O)c2ccccc2C1=O)c1cccs1,CID5341178,,,,,,0.0,,,,,,,,,,,
C(=C/c1ccccc1)\CSc1nnc(-c2cnccn2)n1Cc1ccco1,CID1968690,0.0,0.0,,,0.0,,,,,,0.0,0.0,,,,,
Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,CID5171702,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccncc1)c1cncc(Br)c1,CID2227730,0.0,,,,,,,,0.0,,,0.0,,,,0.0,0.0
O=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2227739,0.0,,,,,,,,,,,,,,,,
O=C(c1cccs1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1,CID645767,0.0,,0.0,,0.0,,0.0,,0.0,,,0.0,,0.0,0.0,,
O=C(CCCCCCCC(=O)NCC1CCCO1)NCC1CCCO1,CID3374523,,,,,,,,,,,,,,,0.0,,
CC(=C/c1ccco1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C,CID1865305,,,,,,,,,,,,,,0.0,,,
O=C1CCCc2sccc2N1,CID870743,,,,0.0,0.0,,,,,,,0.0,,,,0.0,
COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,CID650769,,,,0.0,,,,0.0,0.0,,,,,,,,
COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)c1,CID4090887,,,,,,,,,,,,0.0,,,,,
COc1cc(CSc2ncn[nH]2)c(OC)cc1CSc1ncn[nH]1,CID650761,,0.0,,0.0,,,,,0.0,,,0.0,,,,0.0,
Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2CC2CCCO2)c(C)c1,CID650762,0.0,,,,,,0.0,0.0,,,0.0,,,,,0.0,
CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCCC3)s2)c2ccccc2c1=O,CID650764,,0.0,,,0.0,,,,,,,,,,,,0.0
Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1,CID650765,,,,,,,,,,,,,,,,0.0,
CC(=O)N1CCN(c2ccc(NCc3cccs3)cc2)CC1,CID977038,,0.0,,,0.0,,,,,,0.0,,,,,0.0,
O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)NCc1ccco1,CID648868,0.0,,,,0.0,,,,,,0.0,,,,,,0.0
Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1,CID5309399,0.0,,0.0,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1nc(-c2ccc(F)cc2)cs1,CID648866,,,,,0.0,0.0,,,,,,0.0,,,,,0.0
c1ccc2c(c1)CCN(CCCNc1nc3ccccc3n3cnnc13)C2,CID5309392,,,,,,0.0,,,,,0.0,,0.0,,,,
O=C(Nc1ccccc1)N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1,CID2604005,0.0,,,,,0.0,,0.0,,,,,,,,,0.0
Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,CID2112966,,,,,0.0,,,,,,,,,,,,
O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1,CID2052984,,,,,,,,,0.0,,,,,,,,
O=C(OCC(=O)N1CCOCC1)c1ccc[nH]c1=O,CID2114525,,0.0,0.0,,,,,,,,,,,,,,
COc1ccccc1NCCC(=O)OCC(=O)NCc1ccco1,CID2362805,,0.0,,,0.0,,0.0,,,,,0.0,,,,,
Cc1ccc([N+](=O)[O-])cc1NC1OC(CO)C(O)C1O,CID2848707,,,,,,,,,,,,0.0,,,,,
O=C(NC1CSC/C1=N\O)c1ccccc1,CID2848708,,,,0.0,0.0,0.0,,0.0,,,,,0.0,,,,
c1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1,CID653236,0.0,,,,0.0,,,,0.0,,0.0,,,,,0.0,
O=C(c1ccco1)N1CCC(c2ccccc2)C1,CID3144499,,,,,,0.0,,0.0,,,,,,,,,
Cc1cn2nc(N)c3ccccc3c2n1,CID2998056,,,,,,,0.0,,,0.0,,,,,,0.0,
O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1ccco1,CID666129,,0.0,0.0,,,,,0.0,,,0.0,,0.0,,,,0.0
O=C(COC(=O)Cc1cn2ccsc2n1)NC12CC3CC(CC(C3)C1)C2,CID2999906,,0.0,0.0,,0.0,,0.0,,,0.0,0.0,,,,,0.0,
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1,CID2999905,,,,,0.0,,,,,,,,,,,0.0,
C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1,CID2999904,,,,,0.0,,,,,,,,0.0,,,,
CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1,CID2999903,0.0,,0.0,,,0.0,,,0.0,,0.0,,,,,,
CCOC1=NC(C(=O)O)c2ccccc2/C(=C(/C)Cl)N1,CID2999902,,,,,,,,,,0.0,,,,,,0.0,0.0
Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1,CID6212611,,,,,,,,,,0.0,0.0,,,,,,
COc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2(C)C,CID3152673,,0.0,,,,,,0.0,,,,,,,,0.0,
CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1,CID3243494,,0.0,,0.0,,0.0,,,,,,,,,,,
COc1ccc(C2=C(C)CC(C)(C)NC2=O)cc1OC,CID605535,,,,,,0.0,0.0,,,,0.0,,,,,,
Cn1c(=O)cc(OCCCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,CID9550222,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCc5ccccc54)C3)ccc21,CID9550220,,,,,,,,,,,0.0,,,,,,
O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,CID9550221,,,,,,,,,,,0.0,0.0,,,,,
O=C(NCc1ccco1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1,CID3236526,,,0.0,,,0.0,,,,,,,0.0,,,,0.0
Cc1n[nH]c(SCC(=O)Nc2ccc(Br)cn2)nc1=O,CID1035395,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
CN(CC(=O)NCCN1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc12,CID3236525,,0.0,0.0,0.0,,,0.0,,,,,0.0,,,,0.0,0.0
CC1=CC(C)(C)N2C(=O)/C(=C3\NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32,CID5739581,,,,,,0.0,,,,,,,,,,,
CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21,CID3236528,,0.0,,,0.0,,0.0,,0.0,,,,,,,,0.0
O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1,CID6624488,,,,,,,,,,,0.0,,,,,,
Cc1nc2ccccc2nc1OCC(=O)N1CCN(c2ccccc2)CC1,CID2367722,0.0,,0.0,,,,,,,,0.0,,,,,,
O=C1CCCc2nn(-c3ccccc3)nc21,CID743881,,,,,,,,,,,,,,,0.0,,
S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2cc2ccccc12,CID2367724,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1,CID2488598,,,,,,,,,,,,,,,0.0,,
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1F,CID5345835,,,,,,0.0,,,,,,,,,,,
Cc1nc2ccccc2c(=O)n1CCCn1ccnc1,CID742176,,,,0.0,,,,,0.0,,0.0,0.0,,,,,
O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCC(O)CC1,CID5307372,,,,,,,0.0,,,,,,,0.0,,,
O=C(NC1CCCc2ccccc21)C1CCN(c2nnc(-n3cccc3)s2)CC1,CID5307370,0.0,,0.0,,,,,,0.0,,,,,,,,
CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C,CID9550488,,,,,,,,,,0.0,,,,,,,
CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N,CID3236382,,0.0,,0.0,,,,,,,,,,,,0.0,
CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1,CID3236387,,,,,,,0.0,,0.0,,,,,,,,
COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1,CID3236384,,,0.0,,0.0,,,,,,,,,,,,
COc1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,CID3236385,,,0.0,,0.0,0.0,,,0.0,,,,,,,,
CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=O,CID5602629,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1,CID747279,,,,,,,,,,,,,,0.0,,,
CC(C)CCN1CC(C(=O)NCCC2=CCCCC2)CC1=O,CID3237655,,,,,,,,,,0.0,,,,,,,0.0
Cc1[nH]c(C(=O)N2CCCCC2)c(C)c1C(=O)NC1CCCCC1,CID3237650,0.0,,,,,,,,,,0.0,,,,,,0.0
CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C,CID3245403,,,,,0.0,,,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1,CID3245402,,,,,,,,,,,,,,,,0.0,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,CID3245401,,,,,,,,,,,,,0.0,,,0.0,
Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC3)CC2)c(C)o1,CID3245404,,,,0.0,,,0.0,0.0,,,,,,,,0.0,
CC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)N1,CID753734,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccs1)c1ccc2ccccc2n1,CID2490964,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1,CID900687,,,,,,,,,,,0.0,0.0,,,,,0.0
c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1,CID661967,,,,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,
O=C(/C=C/c1ccccc1F)c1ccoc1,CID5915239,,,,,,0.0,,,,,,,,,,,
CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1,CID1094794,,,,,,0.0,,,,,,,,,,,
CCCCc1c(O)n2c(nc1=O)SCC2,CID658984,,,,,0.0,,0.0,,,,,0.0,,,,,
O=c1cc(O)nc(SC23CC4CC(CC(C4)C2)C3)[nH]1,CID658985,,0.0,,0.0,0.0,,0.0,,,,,,,,,,0.0
NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCCC3,CID658980,,,,,,,0.0,,,,,,,,,,
CCOC(=O)c1c(N)sc(=S)c2c1CCC2,CID658981,,,0.0,,,0.0,0.0,,,,,,,,,,
N#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1,CID2312882,,,,,,,,,0.0,,,,,0.0,,,
O=C(CSc1nccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3244359,0.0,,,0.0,0.0,,,0.0,,0.0,,,,,,,
O=C(COc1ccccc1)N1CCN=C1SCc1cccnc1,CID3244352,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
N#Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1,CID827782,,,,,,0.0,,,,,,,,,,,
COCCn1c(C)cc(C(=O)COc2nc3ccccc3nc2C)c1C,CID2128618,,,0.0,,,0.0,,0.0,,,0.0,,,0.0,,0.0,
CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)c2ccccc12,CID1309520,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,CID6737843,,,,,,,,,,,0.0,,,,,,
COc1ccc(-c2nc3n(n2)C(=O)CC(c2ccco2)S3)cc1,CID661020,0.0,0.0,,,0.0,,0.0,0.0,,,,,,0.0,,,
O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1,CID3352472,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1,CID2461136,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1,CID1239703,,0.0,,0.0,,,,,,0.0,,,,,,0.0,0.0
O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1,CID804645,,,,,,,0.0,,,,0.0,,,,,,
CC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4ccccc4nc31)C2(C)C,CID2966839,,,,,,,,,0.0,,,,,,,,
Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1,CID1275933,,,0.0,0.0,,,,,0.0,,,,,,,0.0,0.0
COc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1OC,CID1118366,,,,,,,,,,,,0.0,,,,,
COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)c2ccccc12,CID1474148,,,,,,0.0,,,,,,,,0.0,,,
COc1ccc(C(=O)CN2C3=NCCCN3c3ccccc32)cc1OC,CID1118369,,,,,,,,0.0,,,,,0.0,,,,0.0
O=C(NCCN1CCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,CID3240927,,,,,0.0,,,0.0,,,,,,,,,0.0
Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ncccc2o1,CID1092906,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,,
Cc1cc2c(s1)c1cnn(CC(=O)NCCc3ccccc3)c(=O)c1n2C,CID650226,,0.0,0.0,,,,,0.0,,,,,,,,,
CCCCN(C)C(=O)c1nc2ccccn2c1CNCCCn1nnc2ccccc21,CID16188317,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cnc2c(c(C)nn2CC)c1NC1CC1,CID1473448,,,,,,,,,,,,,,,0.0,,
O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1,CID12005023,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc21,CID12005028,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21,CID1121978,,,,0.0,,,,0.0,,,,,0.0,,1.0,,
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccncc3)ccc21,CID1600703,,,,,,,,,,,,,,0.0,,,
COC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1,CID756999,,,,,,,,,0.0,,,0.0,,,,,
OC(CCN1CCOCC1)(c1ccc(Cl)cc1)C1CCCCC1,CID650228,0.0,,,,,,,,,,,,,,,0.0,0.0
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1,CID2975834,,,,,,,,,,,,,,,,,0.0
Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1,CID1207077,,,,,,,,,,,,,,,0.0,,
CCC(C)N1C(=O)C(=O)N(C2CCCCC2)C1=O,CID2827770,,,,,,0.0,,,,,,,,,,,
CC1(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21,CID654930,,,0.0,,,,0.0,,,,0.0,,,,,,0.0
CC1CCCCN1C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,CID2950066,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,0.0,0.0
Cc1cc(NS(=O)(=O)Cc2ccccc2)no1,CID717539,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
O=C(CSc1nnc(-c2ccco2)o1)NC1CC2CCC1C2,CID2981851,,0.0,,,,,,,,,,,,,,,
COc1ccc(NC(=O)CS(=O)CC(=O)NCc2cccc(C(F)(F)F)c2)cc1,CID654932,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCCC1,CID2973996,,,,,,,,,0.0,,0.0,,,,,0.0,
CCOC(=O)c1sc(NCCNc2nc(C)c(C(=O)OCC)s2)nc1C,CID2178480,0.0,,,0.0,0.0,,,,0.0,,,,,,,0.0,
CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCOCC1,CID1246218,0.0,,,,,,,0.0,,0.0,0.0,,,,,,
Nc1nc(SCC(=O)c2ccc(Br)s2)n[nH]1,CID2455830,,,,,,,,,,,,,,0.0,,,
Cc1csc(SCCn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1,CID662446,,0.0,,0.0,,,,,0.0,,,,,,,0.0,
CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3N3CCOCC3)c2O1,CID2084325,0.0,,0.0,0.0,,,0.0,,0.0,0.0,,,0.0,,,,
O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,CID2467166,,,,,,,,,,,,,,0.0,,,
C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S,CID2323593,,,,,,,,,0.0,,,,,,,0.0,
O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccccc1,CID1352303,,,,,,,,,,,,,,0.0,,,
Nn1c(SCc2nc3ccccc3[nH]2)nnc1C1CCCCC1,CID663115,,0.0,,,,0.0,,,,,0.0,,0.0,,,0.0,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)NCc3ccco3)CC2)cc1,CID663116,,,0.0,,0.0,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C3OCCOC32)cc1,CID3739687,,,,,0.0,,,,,,,,,,,,
O=C(NCc1ccco1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,CID654450,0.0,0.0,,,0.0,,,,,0.0,,,,,,,
CC(C)n1cc(C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)cn1,CID654451,,,,,,0.0,,,0.0,,,,0.0,,,,0.0
O=C(NCc1cccs1)C1CCCN1C(=O)NC1CCCCC1,CID654456,,,,,0.0,0.0,,0.0,,,,,0.0,,,,
O=C(Nc1ccccc1)NC1CC2CCC(C1)N2,CID654455,,,,0.0,,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0
Cc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1,CID880426,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)o1,CID3128172,,,,,0.0,,,,,0.0,0.0,,0.0,,,0.0,
Cc1ccccc1-n1nnnc1SC(C)C(=O)NC1CCCc2ccccc21,CID4880383,,,,,,,,,,,,,,0.0,,,
O=C(C1CCCCC1)N1CCN=C1SCc1cccnc1,CID5076106,0.0,,,,0.0,,,,,0.0,,,0.0,,,0.0,
O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21,CID1353659,,,,,,,,,,,,0.0,,0.0,,,
CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,CID1474921,,,,,,,,,,,,,,,0.0,,
CO/N=C(/Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1,CID1474923,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC3,CID727608,0.0,,,0.0,0.0,,0.0,,,0.0,0.0,,,,,,
Cn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1,CID832383,,,,,,,,,,,,,,,0.0,,
COC1=CC(=CNNC(=O)c2ccc(CSc3nncn3C)cc2)C=C(OC)C1=O,CID5839559,,,,,,,,,,,,,,0.0,,,
CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1cccs1,CID2576539,0.0,0.0,,,0.0,,,,,,,0.0,,,,,
COc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1,CID664465,0.0,,0.0,,,,,,,,,,,,,0.0,
CCOc1ccc(CNC(=O)C2CCC(=O)N2C2CCCC2)cc1OC,CID3238470,0.0,0.0,,,,,,,0.0,,,,,,,0.0,0.0
COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1,CID664469,0.0,,,0.0,,,0.0,0.0,,,,0.0,,,0.0,,0.0
Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C)cc1,CID657757,,,,,,,,0.0,,,,0.0,,,,,
CCOC(=O)c1ccc(COC(=O)c2nonc2N)cc1,CID687959,,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=O)Cn2ccs/c2=N\C(C)=O)cc1,CID2330364,,,,,,,,,,,,,,,0.0,,
O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1,CID3238479,0.0,,,0.0,,,0.0,,,0.0,,,,,,0.0,0.0
Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1,CID3215619,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1CC1,CID3426457,0.0,0.0,,,0.0,,,,,,,,,,,,
CC1(C)CC2CC(C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1,CID2997873,,,,,,,0.0,,,,,,,,,,
CCCCN1C(=O)c2ccc(C(=O)Nc3c(N)n(CCCC)c(=O)n(C)c3=O)cc2C1=O,CID2997872,,,,,,,,,,0.0,,,,,,,
Cc1c(NC(=O)CSc2nncc3ccccc23)c(=O)n(-c2ccccc2)n1C,CID2955508,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0
CS(=O)(=O)N(C(=O)NC(=O)NC1CCS(=O)(=O)C1)C1CCCCC1,CID2997878,,,,,0.0,,,,,,,,0.0,,,,
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1,CID647280,,,0.0,,,0.0,,0.0,,,,,0.0,,,,0.0
CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1,CID4432211,,,,,,,,,,,,,0.0,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID2206420,,,0.0,,0.0,,,,,,,,,,,0.0,
Cc1cc(NCc2ccccn2)ccc1Br,CID872016,,,,,,,,,,,,0.0,,,,,
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3242841,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,0.0,0.0
COC(=O)c1oc2nc(C)cc(C)c2c1N,CID646778,,,,0.0,,,0.0,,,0.0,,0.0,0.0,,,,0.0
CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1,CID2998528,0.0,,0.0,,0.0,,,0.0,,,,,,,,0.0,0.0
CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC,CID2998529,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,,,,,
COC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,CID2998523,,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,,,,,0.0,0.0
COCCn1nnnc1C(c1ccccn1)N(CCc1ccccc1)Cc1cccs1,CID646772,0.0,0.0,,,0.0,,,,0.0,,,,0.0,0.0,,,
O=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1,CID646775,,0.0,,,0.0,,0.0,0.0,,,0.0,,,,0.0,,0.0
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,CID2998525,,,0.0,,,,,0.0,,,,,,,,,
CCc1nnc(NC(=O)Cn2ccc(C(F)(F)F)n2)s1,CID2524121,0.0,0.0,,,0.0,,,,,,,,,,,,
c1cnc(NCCNc2ncccn2)nc1,CID647422,,0.0,,0.0,,,,,0.0,,,,,0.0,,,
CCc1nnc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)s1,CID647420,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,,0.0
S=C1NCN(C2CCCCC2)CN1Cc1ccccc1,CID951505,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccc(NC(=O)NCc3ccco3)cc2s1,CID972621,,,,0.0,0.0,,0.0,,,,0.0,,,,,0.0,
O=C(Nc1cccc2ccccc12)c1cnsn1,CID972624,,,,,,,,,,,,,,,0.0,,
COc1ccccc1CC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,CID2998365,,,,0.0,,,0.0,,,,,,,,,,
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cnccn1,CID1984730,,,,,,,,,,,0.0,,,,0.0,,
COCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2,CID644739,,,0.0,,0.0,,,,,0.0,,,,,,0.0,
O=C(C1CCCO1)N1CCC(O)(c2ccccc2)CC1,CID644736,,,0.0,0.0,,,,,,,,,0.0,,,,
O=C1Nc2ccccc2C12OCC1(CO2)COC2(OC1)C(=O)Nc1ccccc12,CID644733,,,,,,,0.0,0.0,,,,,,,,,
Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O,CID718059,,0.0,,0.0,,,,,,,,,,,,,
CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,CID3236818,,,,,,,,,,0.0,,,0.0,,,,
C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccnc1,CID3236812,,,,0.0,,,,,,0.0,,,,,,,
O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1,CID3222448,,,,,,,,,,,0.0,0.0,,,,,
O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1,CID1253223,,,,,0.0,,,,,,,,,,,,
C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NC1CCCCC1,CID1820080,,,,,,,,,,,,0.0,,,,,
O=C1S/C(=C\c2cccs2)C(=O)N1c1cccc(Cl)c1,CID2262195,,,,,,0.0,,,,,,,,,,,
COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1OC,CID3241526,,,0.0,,0.0,,,0.0,,,0.0,,,,,,
Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1,CID3241520,,,,,,,0.0,0.0,,,,,,,,,
Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cn1,CID1418917,,,,,,,,,,,,,,0.0,,,
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CID3702,0.0,,,,0.0,,,,,,,,0.0,,,,0.0
COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(C(=O)c2ccco2)CC1,CID664082,,,,,,,0.0,,,0.0,,,,,,,
Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2,CID868903,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0,,
O=C(NCCc1ccccc1)c1ccc(=O)[nH]c1,CID2090847,,,,,,0.0,,,0.0,0.0,,0.0,,0.0,,,
CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc(C)cc1,CID671836,,,,,,,,,,,,,,0.0,,,
CN1C(=O)CC(N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O,CID586837,,0.0,,,,,0.0,,,,,,,,,,
CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O,CID5034366,,,,,,0.0,,,,,,,,,,,
Nc1nc(SCC(=O)N2CCCc3ccccc32)n(-c2ccccc2)n1,CID1267671,0.0,,,,,,0.0,0.0,,,0.0,,0.0,,,0.0,
Cc1nnc(SCC(=O)Nc2ccc3c(c2)COC3=O)n1-c1ccccc1,CID1267679,,,,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
CCOC(=O)c1nnn(-c2nc(N3CCCC3)nc(N3CCCC3)n2)c1-c1ccccc1,CID1266504,,,,,,,,,,0.0,0.0,,,,,,
CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1-c1ccccc1,CID1266502,,,,,,,,,,,0.0,,,,,,
O=C(O)CC1C(=O)NCCN1CCCc1ccccc1,CID2997405,,,,,,,,0.0,,,0.0,,,,,,
c1ccc(C2CC3CC(c4ccco4)N2O3)cc1,CID565046,,,,,,0.0,,,,0.0,,,,,,,
O=S(=O)(Nc1cccnc1)c1ccc(C2CCCCC2)cc1,CID565049,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2nc(C(=O)N3CCCCC3)c(C)c(C#N)c2=O)cc1,CID1506742,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-],CID2128982,,,,,,,,,,,,,,,0.0,,
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1,CID2008989,,,,,,,,,,0.0,,0.0,,,,,
CS(=O)(=O)ON=C1CCN(S(=O)(=O)c2ccccc2)CC1,CID2765901,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1,CID7162175,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,CID2765909,,,,,,0.0,,,,,,,,,,,
CC(Oc1cccc2cccnc12)C(=O)N/N=C/c1ccccc1,CID5128747,,,,,,,,,,,,,,,0.0,,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1CCCO1,CID5308583,,0.0,,,,,,,,,,0.0,,,,,
COC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1,CID2095769,,,0.0,,,,,,0.0,,0.0,,,,,,
CC(=O)N1CC(=O)N(OCc2ccccc2)C1c1ccc(Cl)cc1Cl,CID6617580,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,CID4460269,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1,CID848352,,,,,,,,,0.0,,,,,,,,
CCc1nc2ccc(Oc3ccc4nc(CC)[nH]c4c3)cc2[nH]1,CID877789,,,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1,CID1164853,,,,,,,,,,0.0,,,,,,,
Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1,CID3153461,,,,,,,,,,,,,,,0.0,,
CC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1,CID2855777,,,,,,,,,,,,0.0,,,,,
O=C(O)CSC1=N/C(=N\c2cccc(Cl)c2)C2(CCCCC2)N1c1ccccc1,CID1818115,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CID657356,0.0,,,,,,,,,,,,,,,,0.0
Cc1[nH]nc2c1C1(CCC(c3ccccc3)CC1)C(C#N)=C(N)O2,CID973740,,0.0,,,,,,,0.0,,0.0,0.0,,,,,
O=C1CC(c2ccccc2)NC(=O)N1,CID239233,,,,,,,,0.0,,,,,,,,,
Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1,CID5309639,0.0,,,,,,0.0,,,,,,,,,,
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1,CID1086433,,,,,0.0,,,,,,,,,,,,
O/N=C1\CCCCc2sccc21,CID787914,,0.0,,,0.0,,,,0.0,,,,,,,,
Cc1ccccc1N1C(=O)/C(=C\NN2CCOCC2)C(=O)NC1=S,CID5419805,,,,,,,,,,,,,,,0.0,,
CC(C)(C)CC(C)(C)/N=c1/c(=C2C=CC(=O)C=C2)[nH]c2n1C=CNC=2,CID5523474,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1,CID654060,,,,,0.0,,0.0,,,,,,,,,,
Cc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1,CID5706876,,,,,,,,,,,,0.0,,,,,
Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCC1)CCCCC2,CID1345754,,,,,,0.0,,,,,,,,,,,
COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1,CID2480666,,,,,,0.0,,,0.0,0.0,0.0,,,,,,
Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(N2C(=O)CCCC2=O)c1,CID2223282,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccccc1)N1C2CCC1CC(O)(c1cccnc1)C2,CID654069,,,,,,,0.0,,,,,,,,,,
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1,CID3236489,,0.0,,,,,,,0.0,,,,,,,,
O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCC2(CC1)OCCO2,CID3236485,,,0.0,,0.0,,,0.0,,0.0,0.0,,,,,,
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,CID3236481,,0.0,,,,,,,,,,,0.0,,,,
Cc1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C,CID1107782,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCOCC2)cc1,CID16189359,,,,,,,,,,,,,,0.0,,,
COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1,CID4892660,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCN1CCCCCC1,CID651611,,,0.0,,,,,,,,,,,,,,0.0
CC1CCN(/C(S)=C2\C=CC=CC2=O)CC1,CID5739595,,0.0,,,1.0,,,0.0,,,,,,,,,
CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1,CID651610,,,0.0,0.0,,,,,0.0,0.0,,0.0,,,,0.0,
O=c1nc(CN2CCCCC2)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,CID660916,,,,,,,,,,,,,0.0,,,,
Cc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C,CID544872,,0.0,0.0,0.0,,,,,,,,0.0,,,,,
O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12,CID2321209,0.0,0.0,,,,,,0.0,,,,,,,,,
Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2,CID663096,0.0,,,,0.0,,,,0.0,,,,,,,,0.0
COc1cc2c(cc1NC(=O)C1CCCO1)oc1ccccc12,CID2970996,,,,,,,,0.0,,,,,,,,,0.0
Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1,CID1328875,,,,,,,,,,,,,,0.0,,,
CC1(C)Cc2nc3n[nH]c(N)c3cc2CO1,CID790463,,0.0,,0.0,,,,,,,,,0.0,,,,
NC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,CID2204425,,,,,,,,,0.0,,,,,,,,
CC(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1,CID791731,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2nsnc12,CID3240066,,,,,0.0,,0.0,,0.0,0.0,0.0,,,,,,
O=C(Cc1ccccc1)Nc1nonc1NC(=O)c1ccccc1,CID714527,,,,0.0,,,0.0,,,,,,0.0,,,,0.0
Cc1c(NC(=O)/C(C#N)=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C,CID1526850,,,,,,,,,,,,,,,0.0,,
O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21,CID2294458,,,,,0.0,,,,0.0,0.0,0.0,0.0,,0.0,,0.0,
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1cccs1,CID937237,,,,,,,,,,,,,,0.0,,,
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,CID4534,,,,0.0,,,,,,,,,,,,,
Nc1ncn(CC(O)CN2CCOCC2)c2nc(N3CCOCC3)nc1-2,CID621836,,,0.0,,,,,,,,,,,,0.0,,
CC1(C)CC(CCNC(=O)c2ccco2)CC(C)(C)N1,CID621830,0.0,,,0.0,,,,,,0.0,,,,,,,
Oc1ccc(N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1,CID3229224,,,,,,,,,,0.0,,,,,,,
CN1C(=O)NC(c2ccccc2)C2=C1CN(Cc1ccco1)C2=O,CID4313322,,,0.0,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)CCNC(=O)Cc2ccc(Cl)cc2)cc1,CID1471352,,,,,,,,,,,,,,,0.0,,
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1,CID6619428,,,,,,,,,,,,0.0,,0.0,,,
c1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1,CID848719,0.0,,0.0,0.0,,,,,,0.0,,,0.0,,,,
Cc1n[nH]c(=O)nc1NC1CCCCC1,CID646803,,0.0,0.0,,,,,,,,,0.0,,,,,
O=C1C2C(C(=O)N1c1ccncc1)C1C=CC2C12CC2,CID646801,,,,,,,,,,,,,,,,,0.0
O=C(CCC1CCCCC1)NCc1ccncc1,CID803400,,,,,0.0,,,,,,,,0.0,,,0.0,
CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1,CID2172514,,,,,,,,,0.0,0.0,,,,,,,
N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1,CID696134,,,0.0,,,,,0.0,,,,0.0,,,,,
O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1sc2ccccc2c1Cl,CID1855936,,,,,,,,,,,,,,0.0,0.0,,
Cc1onc(C(=O)N2CCC(C(N)=O)CC2)c1-c1ccccc1Cl,CID879683,0.0,,0.0,,,0.0,0.0,,,,,,0.0,,,0.0,0.0
c1ccc2c(c1)CCN(Cc1nnnn1Cc1ccc3c(c1)OCO3)C2,CID648174,0.0,0.0,,,,,,,,,,,,,,,
Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCC(=O)O)C2=O)cc1,CID2186011,,,,,,,,,,,,,,,0.0,,
O=C(c1nc2ccccc2s1)N1CCSCC1,CID724614,,,,,,,0.0,,,,,,0.0,,,,
Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O,CID2300539,,,,,,,,,,,,,,,0.0,,
CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1,CID1253460,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,,
COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,CID2864841,,,,,,,,,,,,0.0,,,,,
CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12,CID1238329,,0.0,0.0,,0.0,,,,,,,,,0.0,,,
COc1ccc(OC)c(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1,CID2160633,,,,,,,,,,,,,,,,,0.0
S=C(NCCc1ccccc1)Nc1ccccn1,CID799959,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1,CID2562915,,,,,,,,,,,0.0,,,,,,
N#Cc1nc(N2CCCCC2)nc(N2CCOCC2)n1,CID729563,,0.0,,,,,,,,,,,0.0,,,,
CN1/C(=C\C=N\NC(=O)c2cccnc2)C(C)(C)c2ccccc21,CID2131628,,,,,,,,,,,,,,0.0,0.0,,
O=C(NCc1ccco1)c1cc2c(s1)CCCCC2,CID1246396,,,0.0,0.0,0.0,,1.0,0.0,,,,,,,,,
COc1ccccc1Cc1noc(C(C)(C)NC(=O)c2ccccc2)n1,CID644664,0.0,0.0,,,,0.0,0.0,,0.0,0.0,,0.0,,,,,
O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,CID2147587,,,,,,,,,,0.0,0.0,,,0.0,0.0,,
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1,CID653445,0.0,,,,,,,,,,,,,,,,0.0
COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1,CID653447,,,,0.0,,,,,,,,,0.0,,0.0,,0.0
Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccs2)c1C#N,CID653449,0.0,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,0.0,,
COc1ccc(NC(=O)C2CCN(c3nc(C)nc4c3CCC4)CC2)cc1,CID655328,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,
O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCO2,CID2303048,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F,CID4271806,,,,,,,,,,,,0.0,,,,,
Cc1nc2ccccc2c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,CID5307657,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C,CID2388578,,,,0.0,,,,0.0,0.0,,,,,,,,
C=CCn1c(C)c(C(C)=O)c(N2CCOCC2)nc1=S,CID873464,,0.0,,,,,,,,,,,0.0,,,,
CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1,CID2997930,,,,,,,0.0,,,,,,,,,0.0,
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NCCC3=CCCCC3)o2)c1,CID2997931,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1,CID2997933,,0.0,,,0.0,,,,0.0,,0.0,,,,,,
N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1,CID2997935,,,,,,,0.0,,,,0.0,,0.0,,,,
OC1CC(c2ccco2)NC2(CCCCC2)C1,CID2997936,,,,,,,,,,0.0,,,,,,0.0,0.0
CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2,CID2997939,,,0.0,,0.0,,0.0,,,,,,,,,,
O=c1c2cc3c(cc2[nH]c(=S)n1Cc1ccco1)OCO3,CID3236928,,,,,0.0,,,0.0,,,,,,0.0,,,
c1ccc2nc(N3CCOCC3)c(N3CCOCC3)nc2c1,CID413025,,0.0,0.0,,,,,,,,,,,,0.0,,
O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,CID650746,,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,
Cn1c(=O)c2c(nc(Cl)n2Cc2ccncc2)n(C)c1=O,CID564229,0.0,0.0,0.0,,,,0.0,,,,,,,,,,0.0
Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl,CID650740,0.0,,,0.0,0.0,,,,0.0,,,,0.0,,0.0,,
O=C(CCS(=O)(=O)c1cccc2nonc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,CID3236926,,,,,,,,,,,,,0.0,,,,
O=C(/C=C/c1cccs1)N1CCN(c2ccccc2F)CC1,CID845054,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)no1,CID5307141,,0.0,,,,,0.0,,,,0.0,,,,,0.0,
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,CID1015022,,,,,,,,,,,,,,,0.0,,
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1,CID5307149,,0.0,,0.0,,,,0.0,,,,,,,,,
Cc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1,CID1288597,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,,0.0
O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1ccco1,CID2115846,,,,,,,,,0.0,,0.0,,,,,,
CCC(=O)Oc1ccc(C/C(NO)=C2\C=CC(=O)C=C2O)o1,CID5742578,,0.0,,,,,,,,,,,,,,,
COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1,CID2568985,,,,,,,,0.0,,,0.0,0.0,,,,,0.0
CC(Cc1cccs1)NC(=O)Nc1ccccc1,CID2998480,,,,,0.0,,,,,,,,,,,,
Cc1csc(=O)n1CCC(=O)O,CID2998482,,,0.0,0.0,,,,,0.0,,,,,,0.0,,
COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C,CID2998485,,,0.0,,,0.0,1.0,0.0,,,,,,,,,
CN(c1ccccc1)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1,CID2998484,0.0,,,,,0.0,,,,,,,,,,,
CC1c2cccn2CCN1CC(O)COCc1ccccc1,CID2998486,,,,,,,,0.0,,0.0,,,,,,,0.0
Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1,CID2998489,,0.0,,,,,0.0,,,,,,,,,0.0,0.0
CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)NC1c1cccs1,CID647320,0.0,,,0.0,,,,0.0,,,,,,,,0.0,
COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1,CID664166,0.0,0.0,,0.0,0.0,,,,0.0,0.0,0.0,,0.0,,,,0.0
CCn1c(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2n(CC)c1=O,CID2227967,,,,,,,,0.0,0.0,0.0,,,,,,,0.0
O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1,CID659095,0.0,,,0.0,,,,,,,,,,,,,
Cc1cc(NC(=O)c2cnn3cccnc23)nn1CC(=O)Nc1cccnc1,CID1252030,,,,0.0,,,,,,,0.0,,,,,,
O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,CID4007654,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)NCc2ccco2)cc1,CID1169808,,,,,,,,,0.0,,,,,,,,
Cc1cc(COc2ccccc2OCc2cc(C)no2)on1,CID2192631,0.0,,,,,,,0.0,,,,,0.0,0.0,,,
O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1,CID3664107,,,,,,,,,,0.0,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1,CID2571373,,,,,0.0,,0.0,0.0,0.0,0.0,,,,,0.0,0.0,0.0
Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)n1,CID659098,,,,,,,,0.0,,0.0,,,,,,,
O=C(CCNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O,CID1942907,,,,,,,,,0.0,,0.0,,,,,,
O=C(Nc1ccncc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID5307388,,0.0,,1.0,,,,,,0.0,,,,,,,
Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1,CID918474,,0.0,0.0,,,,,,,,,,,,,,
Cn1c(SCc2ccccn2)nnc1-c1ccncc1,CID644679,,,,0.0,0.0,,,,,,,,,,,,
COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,CID644677,,,0.0,,,,,0.0,,,,,,,,,
CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCCCCC1,CID3193609,,,,,,,,,,,,,,0.0,,,
COc1ccc(Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1,CID761575,,,,,,0.0,,,,,,,,,,,
CSc1ccc(C(=O)C2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1,CID16189216,,,,,,,,,,,,,,0.0,,,
CC(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)on1,CID16189217,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cnc2ccccc2c1Nc1ccc2c(c1)OCCO2,CID1036446,,,,,,,,,,,,,,,0.0,,
COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1,CID749283,,,0.0,0.0,,,,,0.0,,,,0.0,,,,
CC(C)c1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1,CID749280,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(O)C(F)(F)F,CID2962073,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1,CID1217181,,,,,,,,,0.0,,,0.0,,0.0,,,
CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1,CID2969567,,,,,0.0,,,,,,,,,,,,
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,CID16834,,0.0,0.0,,,,,,,,,,,,,,
COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1,CID939800,,,,,,,,,,,,,,,0.0,,
Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1,CID1076222,0.0,,,,,,0.0,,,,,,,,,,0.0
CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1,CID2936499,,,,,,,,,,,,0.0,,,,,
Cc1nn(CC(=O)Nc2cccnc2N2CCOCC2)c(=O)c2ccccc12,CID652322,,0.0,,,,,0.0,,,,,,,,,,
CC(C)(C)n1nnnc1C(c1ccc(C#N)cc1)N1CCCC2(CCCCC2)C1,CID652320,,,,,,,,,,,,,0.0,,0.0,,
COc1cc2[nH]c(=O)n(CCC(=O)NC3CCCC3)c(=O)c2cc1OC,CID3244160,,,,0.0,,,0.0,,,,,,0.0,,,,
CC(=O)Nc1nc(C(=O)Nc2c(C)n[nH]c2C)cs1,CID652326,,,,,,,,0.0,,,,0.0,,,,,
NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1,CID2950978,,0.0,,,,,,,,,,,,,,0.0,
COc1cc(C(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC,CID4206837,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)oc2cc(OCC(=O)NCc3ccncc3)ccc12,CID2412057,,,,,,0.0,,,,0.0,0.0,,,,,,
O=C(NCc1cccs1)c1cc(-c2ccncc2)nc2ccc(Br)cc12,CID2220696,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1,CID2568788,,,,,0.0,,,,0.0,0.0,,,,,,,0.0
Cc1nc2ccccc2nc1OCC(=O)NCc1ccc2c(c1)OCO2,CID2497035,,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,
O=C1NCC(COCc2ccco2)O1,CID659082,,,0.0,0.0,,,,0.0,,0.0,,,,,,0.0,
O=C(C(Cc1ccccc1)n1cccc1)N1CCC(N2CCCCC2)CC1,CID5308421,0.0,,,,,,,,,,,,0.0,,,,
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(C2CCCCC2)CC1,CID5308420,0.0,,,,,,,,,,,,,,,,0.0
Cc1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1C,CID2534042,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,,0.0,0.0,,
COC(=O)C1(C(O)C(=O)c2ccc(C)cc2C)CCCCC1,CID2954503,,,0.0,,,,,0.0,,0.0,,,,,,,
O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1,CID5916970,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc(C)c1C,CID2056595,,,,,,,,,0.0,,,,,0.0,,0.0,
Nc1nsc2ccccc12,CID89966,,,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)NC1C,CID2998643,,,,,,,,,,0.0,,,,,,,
O=c1cc(-c2ccco2)oc2c1ccc1ccccc12,CID755079,,,,,,,,,,,1.0,,,0.0,,,
S=c1[nH]nc(C2COc3ccccc3O2)o1,CID2836270,,,0.0,,0.0,,0.0,,,,,0.0,,,,,
O=S(=O)(NCC1OCCc2ccccc21)c1ccccc1,CID2836278,,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,CID2354442,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,,0.0,,,,0.0
N#Cc1c(NC(=O)C2CC(c3ccccc3Cl)=NO2)sc2c1CCC2,CID3158094,,,,,,,,,,,,0.0,,,,,
CC(=O)N1N=C(c2ccncc2)OC12CCCC2,CID811975,,,,,,,,,,,,,,,0.0,,
CC1Oc2ccccc2N(Cc2cccnc2)C1=O,CID655824,,,,,,,,,,,,,0.0,,,,
O=C(COc1nc2ccccc2s1)n1c2ccccc2c2ccccc21,CID1861705,,,,,,0.0,,,,,,,,,,,
O=C(O)c1cn[nH]c1-n1cnnn1,CID645797,,0.0,,0.0,,,,,,,,0.0,,,,,
c1ccc(-c2ccc(-c3cnc4n3CCCCC4)cc2)cc1,CID1548076,,,,,,,,,,0.0,,,,,,,
COc1cc2nc(SCc3c(C)noc3C)n(CCC3=CCCCC3)c(=O)c2cc1OC,CID2567816,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,,
Cc1cc(C)n(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)n1,CID787894,,,,,,,,,0.0,0.0,,,,0.0,,,
FC(F)(F)c1cccnc1N1CCN(c2ncnc3nc[nH]c23)CC1,CID5000909,0.0,,,,,,,,,,,,,,,,
CNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,CID7314640,,,,,,,,,,,,0.0,,,,,
Cn1nnc2cc(C(=O)NC3CC3)ccc21,CID1088541,,,,,,,,,0.0,,0.0,,,,,,
O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2,CID5389292,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(Cl)cn1)c1cccc(OCc2ccccc2)c1,CID738270,,,,,,0.0,,,,,,,,,,,
CN(O)/C=c1/ccc2c(n1)C(=O)C=CC=2,CID5389291,,,0.0,0.0,,,,,,,,,0.0,,,,
COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2,CID648482,,,,,,,,,,,,,0.0,,,,
CC12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1O)C2,CID9551592,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1,CID2080055,,,,0.0,,,,,,,,,,,,,0.0
CCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1,CID1435013,,,,,,0.0,,,,,,,,,,,
CCc1nnc(SCC(=O)N2CCCc3ccccc32)nc1CC,CID3243256,,0.0,,,,,,,,,,,,,,0.0,
CC(=O)NC1C(=O)SC1(C)C,CID3243250,,,0.0,,0.0,,,,,,,,,,,,
CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1,CID3243252,,,0.0,,0.0,,,,0.0,0.0,,,,,,,0.0
O=C(Nc1ccc(Cl)cn1)Nc1cccs1,CID3243253,,0.0,,,,,,,,,,,0.0,,0.0,,0.0
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c1CC,CID3243258,,,,0.0,,,,0.0,,0.0,0.0,,,,,,
CC(NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2,CID3236142,,,0.0,,,,,,0.0,0.0,,0.0,0.0,,,,0.0
CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(F)cc1,CID1438793,,,,,,,,,,,,,,,0.0,,
CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)n1O,CID5201776,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,CID1214209,0.0,0.0,0.0,,,0.0,,,,,,,,,,0.0,0.0
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(N2CCOCC2)cc1N1CCOCC1,CID660890,,,,,,,,,,,,,0.0,,,0.0,0.0
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C3CCCC3)c(C)nc21,CID662032,,0.0,,,,,,,,,,0.0,,,,,
O=C(C[n+]1ccccc1CCSc1ccc([N+](=O)[O-])cc1)c1ccccc1,CID2276231,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCS(=O)(=O)C1,CID2911742,,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0
CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1,CID2536033,,,,,0.0,,,,0.0,,,,,,,,
Cc1noc(C)c1S(=O)(=O)NC1CCCc2ccccc21,CID2812750,,0.0,,,,,0.0,,0.0,,,0.0,,,,,
CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3nc21,CID535721,,,,0.0,,,,,0.0,,,,,,,0.0,
COc1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,CID952615,,,,0.0,0.0,,0.0,0.0,,,,0.0,,,,,0.0
O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCC1,CID2209324,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(N)=O)n1CC1CCCO1,CID655570,,0.0,,0.0,,,,,,0.0,,0.0,,,,,
O=C(OCc1ccc(COC(=O)c2ccccn2)cc1)c1ccccn1,CID2394574,,,,,,,,,0.0,,,,,0.0,,,
O=C(CN1CCN(Cc2ccccc2F)C1=O)NC1CCCC1,CID4204383,,,,,,,,,,,,,,,0.0,,
O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCCCC1,CID1111056,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCc2ccccc21,CID1111054,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(=O)n(-c2ccccc2)n1C,CID1111059,0.0,,,,,,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1,CID655579,,,,0.0,,,,,,,,,,,,,0.0
CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1,CID1155029,,,,,0.0,,,,,,,,0.0,,0.0,,
CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1,CID1092388,,,,,,,,,,,,0.0,,,,,
O=C(NCCc1c[nH]c2ccccc12)c1cnc2sccn2c1=O,CID5146197,,,,,,0.0,,0.0,,,,,,,,0.0,
FC(F)(F)COc1nc(N2CCCCC2)nc(N2CCNCC2)n1,CID2826887,0.0,,,,,,,,,,,,,,,,
c1ccc(-c2csc3ncn4cnnc4c23)cc1,CID360857,,,,0.0,,,,,,,0.0,,,,,,
Cc1cc(C(=O)Nc2cccc3ncccc23)no1,CID2562360,,,,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0
O=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3,CID2349667,0.0,0.0,,0.0,0.0,,,,,,,,,,,,
O=C1/C(=C/Nc2ccc(Oc3ccccc3)cc2)C=NN1c1cccc(Cl)n1,CID5524487,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID2404328,,,,,0.0,,,,,,,,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,CID3242730,,0.0,,,,,,,,,,,,,,,0.0
O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCC1,CID2983656,0.0,,,,,,,,,,,,,,,0.0,0.0
CSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1,CID1259407,,0.0,,,0.0,,,,0.0,,0.0,,,,0.0,,
Cc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccs2)cc1,CID3236370,,,,,0.0,,0.0,,0.0,,0.0,,,0.0,,,
Cc1cccc(C)c1-n1nnnc1C1(Nc2ccccc2)CCCCC1,CID2829506,,,,,,,,,,,,0.0,,0.0,0.0,,
O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1,CID3236377,,,,,0.0,,,,0.0,,,,0.0,,,,
FC(F)(F)c1cccc(N2CCN(Cc3ccoc3)CC2)c1,CID750989,,,,0.0,,,,,,,,,,,,,0.0
O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1,CID16187862,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCCC(=O)NC2CCCCC2C)c(C)c1,CID4687838,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)n1)C1CC2CCCC(C1)C2=O,CID2967649,,,,,,,,,,,0.0,,,,,,
O=C(NCc1ccco1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F,CID2997759,,,,,,,,,,,,0.0,,,,,0.0
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID3237022,,,,,,,,0.0,,,,,,,,,0.0
O=C(NC1CCCCCC1)C1CC(=O)N(Cc2ccccc2)C1,CID2997755,0.0,,,,,,,,,,,0.0,0.0,,,,0.0
CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,CID1249569,,,0.0,,,,,0.0,,,,0.0,,,,,
Cn1c(SCC(=O)N2CCOCC2)nc2cccnc21,CID647653,0.0,0.0,,0.0,,,,,,,,,,,,,0.0
NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2,CID647655,,0.0,0.0,,0.0,,0.0,,,,,,,,,,
O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCC2(CC1)OCCO2,CID3241287,,0.0,0.0,,,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1,CID717930,,,,,,,,,0.0,,,,0.0,,,0.0,
CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)cnc21,CID3237029,,0.0,,0.0,,,,0.0,,,,,,,,,
COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC,CID2992722,,,,,0.0,,,,,,,,,0.0,,,
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(C)=O)CC2,CID288411,,,,,,,,,,,,,,0.0,,,
Cc1nc2cc(NC(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n1C,CID1084037,,0.0,,,,,,0.0,,,,,0.0,,,,0.0
CN1CCN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1,CID2147236,,,,,0.0,,,0.0,,,,,,,,0.0,0.0
O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1cccs1,CID2147234,,,0.0,0.0,,,,,,0.0,0.0,,0.0,0.0,,,
CC(=O)c1c(N2CCCCC2)nc(=S)n(Cc2ccccc2)c1C,CID880829,,,,,0.0,0.0,,,,,,0.0,0.0,,,0.0,0.0
Cc1[nH]nc2c1C1(CCOCC1)C(C#N)=C(N)O2,CID660068,,0.0,,0.0,,,,0.0,,,,0.0,,,,0.0,
CC(C)OCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,CID5778982,,,,,,,,,,,,,,,0.0,,
O=C(c1ccco1)N(Cc1cccs1)C1CCS(=O)(=O)C1,CID2946284,,,,,0.0,,0.0,,,,,,0.0,,,,
Cc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,CID1474527,,,,,,,,,,,,0.0,,0.0,,,
C/C(=N\OC(=O)c1ccccc1)c1cc(-c2ccc(Cl)cc2)no1,CID1484427,,,,,,,,,,,,,,,0.0,,
Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C,CID2524516,0.0,,,,0.0,0.0,,,,0.0,,,,,,,
CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1,CID4017940,,,,,,,,,,,,,,0.0,,,
O=C(c1coc2ccc(O)cc12)C1CC1,CID760965,,,,,,,,0.0,0.0,,,,,,,,
O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1,CID4363979,,,,,,,,,,,,,,,0.0,,
Oc1c(C(Nc2ccccn2)c2ccccn2)ccc2cccnc12,CID630034,,,0.0,,,0.0,,,,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc21,CID666056,,,,,0.0,,,,,0.0,0.0,,,,,0.0,
Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1,CID2204225,,,,,,0.0,,,,,,,,,,,
COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCC(C)CC2)cc1,CID3183326,,,,,,,,,,,0.0,0.0,,,,,
O=C(Cn1cncn1)NCc1cccc2ccccc12,CID3631677,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc2c3c(cccc13)C(=O)N(O)C2=O)N1CCCCC1,CID659314,,,1.0,,,0.0,0.0,,0.0,,0.0,,,,0.0,,
COc1ccccc1Nc1ncc(-c2cccs2)s1,CID659310,,,,0.0,0.0,0.0,,,,,,,,0.0,,,
CCCc1nc(SCC(=O)N2CCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1,CID5310142,,0.0,,,,,,0.0,,,,,,,,,
C=C(C)C1Cc2c(C)nn(-c3ccccc3)c2C1,CID659318,,,0.0,0.0,,,,,,,,,0.0,,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccncc2)c(=O)n(C)c1=O,CID2112651,,,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCOCC2)cc1,CID650273,,0.0,,,,,,,,,,,,,,,
NC(=O)CN1C2CCC1CC(NC(=O)C1CC1)C2,CID650271,,,0.0,,,,,,,,,,,,,,
O=C(Nc1ccccc1)c1ccccc1OCC(O)CN1C(=O)c2ccccc2S1(=O)=O,CID650274,,,,,0.0,,,0.0,,,0.0,,0.0,,,,
O=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID648575,,,,,,,0.0,,,,,,,,,,0.0
COc1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,CID652692,,,0.0,,0.0,0.0,,,,,,,,,,,
Cn1cnnc1SCC(=O)N(Cc1ccc2c(c1)OCO2)C1(C(=O)NC2CCCCC2)CCCC1,CID652690,0.0,,0.0,,,,,0.0,,,,,,,0.0,0.0,0.0
COc1ccc(C(=O)NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)c1,CID652697,,,0.0,,0.0,,,,,,0.0,,,,,,0.0
COc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1,CID652695,0.0,0.0,0.0,,0.0,,,,,0.0,0.0,,,,0.0,0.0,
O=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1,CID3238429,,,,,,,,,0.0,,,,,,,,0.0
CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1,CID2204887,,,,,,,,,,,0.0,,,,,,
Cc1nn(C(=O)c2cccnc2)c(C)c1C,CID3238427,,0.0,0.0,,,,,,,,,,,,,,
CC1CCCC(C)N1C(=O)CSc1nnnn1Cc1ccccc1,CID654690,0.0,,,,0.0,,,,,,,,,,,,
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2,CID654694,,,,0.0,,,,0.0,,,,0.0,,,,,0.0
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,CID4000480,,,,,,,,,,,,,,0.0,,,
CN(CC(=O)Nc1ccc(F)c(F)c1F)c1cnccn1,CID2526110,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
CC1Cc2nc(SCC(=O)NCCc3ccccc3)n(C)c(=O)c2S1,CID4369940,0.0,,,,0.0,,,,,,,,0.0,,,,
O=C(Oc1cccc2c(OC(=O)N3CCCC3)cccc12)N1CCCC1,CID3157240,,,,,,,,,0.0,0.0,,,,,,,
O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccs1,CID3239359,0.0,0.0,0.0,,0.0,0.0,,,,,0.0,,0.0,,,,
CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S,CID4002880,,,,,,0.0,,,,,,,,,,,
CN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc(Cl)cc1,CID2054430,,,0.0,0.0,,,,,0.0,,,,,0.0,,,
Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O,CID649223,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCc2ccccc21,CID649227,,,,,0.0,,,,,,,,,,,,
O=C(CCN1CCCCC1)NCNC(=O)CCN1CCCCC1,CID649224,,,,,,,0.0,0.0,0.0,,,,,,0.0,,
O=C(CN1CCOCCOCCN(CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1,CID649229,,,0.0,,,,0.0,,,,,,0.0,,,,
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C)n4nc(C(F)(F)F)cc4C)C3SC2)s1,CID4272985,,,,,,,,,,,,,,0.0,,,
Cc1nn(C(=O)c2cccs2)c(N)c1-c1ccccc1,CID1263277,,,,,0.0,,,0.0,,,,,,,,,0.0
COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC,CID2403834,,,,,,,,,,,,,,0.0,,,
c1cc(CNCCCN2CCOCC2)ccn1,CID3152148,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1,CID736888,,,,,,,,,,0.0,,,,,,,
C1=NC2=NC3=C(CCC/C3=C\c3ccccc3)C(c3ccccc3)N2N1,CID5880321,,,,,,0.0,,,,,,,,,,,
CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCCC3,CID663575,,,,,,,,,,0.0,,,,,,,
CN1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1,CID663574,,,,,0.0,,0.0,,,0.0,,,,,,,
N#Cc1nc(-c2ccco2)oc1NCCN1CCOCC1,CID663571,,0.0,,0.0,,,,,0.0,,,0.0,,,0.0,,
Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21,CID874018,0.0,,,,,,,,,,,0.0,,,,,
Cc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1,CID663578,,0.0,,0.0,0.0,,,,,,,,,,,,
O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1,CID2925123,,,0.0,,,0.0,,,,,,,,,,,
Cc1nc2ccccc2n1CC(O)Cn1c2ccccc2c2ccccc21,CID2855383,,,,,,,,,,,0.0,0.0,,,,,
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCOCC2)c(C)o1,CID5307662,,0.0,,,,,,0.0,,,0.0,,,,0.0,,0.0
CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1-c1ccccc1,CID9551527,,,,,,0.0,,,,,,,,,0.0,,
O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1,CID5307665,,,,,,,,0.0,,,0.0,,,,,,
O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,CID2953511,,,,,,,,,0.0,,,,,,,,
Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3,CID2555593,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(/C=C/C(=O)c2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1,CID5818021,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C)n1-c1ncn[nH]1,CID2104084,,0.0,0.0,,,,,0.0,,0.0,,,,0.0,,,
Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)c2ccccc2)cc1,CID2104088,,,,,,,,,,,,,,,0.0,,
C(=N/n1cnnc1SCc1ccccc1)\c1ccco1,CID771863,0.0,0.0,,,,,0.0,0.0,,,,,,,,0.0,
O=C(Nc1ccc2nc[nH]c2c1)c1ccco1,CID645180,0.0,0.0,,0.0,,,0.0,0.0,0.0,,,0.0,,,,,
CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1,CID645181,,,,,,0.0,,,,,,0.0,,,,,0.0
O=C1C=C(Cl)C=C/C1=C1/NNC=C1C(=O)c1ccco1,CID5389201,,0.0,,,,,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1Nc1ccccc1,CID101246,,,,,,,,,,,,0.0,,,,,
O=C(CCC(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2110684,,,0.0,,,,,,,,,,0.0,,,0.0,0.0
CC1(C)CC(=O)c2cnc(NC(=O)Cc3ccc(Cl)cc3)nc2C1,CID878804,0.0,0.0,0.0,,,,0.0,,,,,,0.0,,0.0,0.0,
N#Cc1c2n(c3c(=S)nc[nH]c13)CCCCC2,CID878806,,,,,,,,,,0.0,0.0,,,,,,
O=c1c2ccccc2nc(-c2cccs2)n1-c1cnccn1,CID878800,0.0,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1,CID2963666,,,,,,,,,,,,,,,0.0,,
CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1,CID5722934,,,,,,0.0,,,,,,,,,,,
CCCCOc1ccccc1NC(=O)c1ccc(=O)[nH]c1,CID2299540,,,,,0.0,,,,0.0,,,0.0,0.0,,,,0.0
O=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1,CID2933059,,,,,,,,0.0,,0.0,,,,,,,0.0
NS(=O)(=O)c1ccc(CCNC(=O)Cc2c[nH]c3ccccc23)cc1,CID2542384,,,,,,,,,,,,,,0.0,0.0,,
O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1,CID1034940,,,,,,,,,,,,0.0,,,,,
CC(=O)n1cc(/C=N/NC(=O)c2sc(C)nc2C)c2ccccc21,CID2337793,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1,CID1266902,,,,,,,0.0,,,,,,,,0.0,,
COc1cc2c(cc1OC)C(c1ccccc1O)N(C1CC(=O)N(c3ccccc3)C1=O)CC2,CID2841363,,,,,,,,,,0.0,,,,,,,
CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1,CID910585,0.0,,,,,,,,,,,,0.0,,,0.0,0.0
O=C(CCCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccco1,CID3244681,0.0,,,,0.0,0.0,,,,,,,,,,,
Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2,CID683700,,,,,0.0,,0.0,,,,,,0.0,0.0,,,0.0
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1267735,,,0.0,0.0,,,,0.0,,,,0.0,,,,,
C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3cccs3)c2c1=O,CID2239071,,,,,,,,,,,,,,0.0,,,
COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O,CID1306765,,,,,,,,0.0,,,,,,,0.0,,
O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccccc1,CID2962133,,,,,,,,,0.0,,,0.0,,0.0,,,
O=C(CSc1nc2cc3c(cc2c(=O)n1CCC1=CCCCC1)OCO3)NCc1ccco1,CID3242459,,,0.0,,0.0,0.0,,,,,0.0,,,,,,
O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)c1cccs1,CID2962137,0.0,,,,0.0,,,,,0.0,,,,,,0.0,0.0
CCC(C)(C(=O)NC1CCCCC1)N(C(=O)C1CCC(=O)N1)c1ccc(C)cc1,CID3239307,,,,,0.0,,0.0,,,,,,,,,,0.0
COc1nc2c(s1)C(=O)NCCC2,CID3239305,,,,,0.0,,,,,,,,0.0,,,,0.0
CCOC(=O)N1CCC(NC(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1,CID3239300,,,,,,,,,,,,0.0,,,,0.0,0.0
O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3,CID3241106,,,,,0.0,0.0,0.0,,,,,,,,,,
COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(C)CC3)n2)cc1,CID3241107,,,,,,,0.0,,,0.0,0.0,0.0,,,,0.0,0.0
Cc1cc2c(cc(C(=O)NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)o1,CID3241104,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCOCC3)c21,CID3241105,,,,,,,0.0,,0.0,,,,,,,0.0,
O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O,CID3241109,,,,,,,,,,,0.0,1.0,0.0,,,,
COc1ccc(C(=O)Oc2ccc3oc(=O)cc(C)c3c2)cc1OC,CID848795,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1cccs1,CID2308238,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1cccs1,CID2308236,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)Cn1nnc2ccccc21)Nc1ccccc1Br,CID2386859,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(C(=O)OCc2nc3cc4ccccc4cc3[nH]2)cc1,CID3147214,,,,,,,,,0.0,,,0.0,,,,,
COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12,CID645208,,,,,,,,,,,,0.0,,,,,
CC/N=c1\sc(C(=O)NCCc2ccccc2)cc(=O)n1CC,CID645206,0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,
OC1(c2ccccc2F)CCN(Cc2nnc(-c3ccccc3)o2)CC1,CID645200,0.0,0.0,,0.0,,,,,,0.0,,0.0,,,,,
Nc1ncnc2nc(SCc3ccccc3)[nH]c12,CID561453,,0.0,,,,,,,,0.0,,,,,,,0.0
O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc2C1,CID5309072,,0.0,,,,,,,,,,,,,,,
O=C(CCCCCN1C(=O)CCC1=O)NCc1ccccc1,CID2219850,,,,,,,,0.0,0.0,,,0.0,0.0,,,,
Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c(C)o1,CID2641994,,,,,,,,0.0,0.0,,,,,,0.0,0.0,
O=C(CCCCCN1C(=O)CCC1=O)Nc1ncn[nH]1,CID2219853,,0.0,,,,,0.0,0.0,,,,,,,0.0,0.0,
O=C(NCc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1,CID2194492,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)cc1,CID4594520,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1,CID977774,,0.0,,,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0
COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1,CID2767924,,,,,,,,,,,,,,0.0,,,
COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCCC1,CID2767925,,,,,,,,,,0.0,,,,,,,
COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,CID2767929,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(OC(=O)N2CCCC2)cc1)N1CCOCC1,CID701241,,,,,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)CCCN2C(=O)C1CCCO1,CID2970330,,,,0.0,,,,,0.0,,,,,,,0.0,
O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(N2CCOCC2)c(Cl)c1,CID2961258,0.0,0.0,,,0.0,,,,0.0,,,,,,,,
Nc1ccnn1Cc1ccc(Br)s1,CID2474178,,,,,,,,,,,,,,0.0,,,
COc1ccc(S(=O)(=O)n2ccnc2)c2cccnc12,CID671455,,0.0,,,,,,,,,,0.0,,,,0.0,0.0
CCOC(=O)Cc1csc(NS(=O)(=O)Cc2ccccc2)n1,CID787285,,,0.0,,0.0,,,,,0.0,0.0,,,0.0,,,
Nc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1,CID704517,,0.0,0.0,,,,0.0,,,,,,0.0,,0.0,,
CC1(C)CC(NC(=O)CSc2ccccc2)CC(C)(C)N1,CID894785,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1,CID2094696,,,,,,0.0,,,,0.0,0.0,,,,,,
O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1,CID2195465,,,0.0,,,,,0.0,,,,,0.0,,,,0.0
O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccccc1,CID2086211,,,,,,,,,0.0,,,,,,,,
COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F,CID5053574,,,,,,,,,,,,,,,0.0,,
N#CC1=C(NCc2ccccc2)C(=O)NCCC1,CID660510,,0.0,,,,,,,,,,0.0,,,,0.0,
O=C(COc1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,CID660511,0.0,,0.0,,,,,0.0,,,,0.0,,,,,
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)Nc4ccccc4)CC3)nc21,CID660512,,,,0.0,,,,,,,,,,,,0.0,
Cn1c(Cc2cccs2)n[nH]c1=S,CID963093,,0.0,0.0,,,,0.0,,,,0.0,,0.0,,,,
O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1,CID11842381,,,,,,,,,,,,,,,0.0,,
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccn1,CID662910,,,,0.0,,,0.0,0.0,,,,,,,,0.0,
Cc1noc(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2)CC1,CID3242432,,,,,,,0.0,,0.0,,,,,,,,0.0
Cc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C,CID3171157,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1)c1ccccc1,CID2902544,,,,,,,,,,,,,,0.0,,,
c1cc(-c2cccs2)nc(-c2cccs2)c1,CID182228,,,,,,,,,,,,,,,0.0,,
O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1,CID2961595,,,,,,,,,,0.0,,,0.0,,,,
COc1ccc(/C=C/C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1,CID1192056,,,,,,,,,,,,,,,0.0,,
COc1ccc([N+](=O)[O-])cc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,CID1337626,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2C)cc1,CID2961558,,,,,,0.0,,,,,0.0,,,,,,
C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O,CID2969704,,,0.0,,,,,,,,,,,,,,
Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccn4)CC3)cc(C)nc21,CID667254,,0.0,0.0,,0.0,,,,,,,,,,,,
O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccn1,CID4146306,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1,CID958728,,,,,,,,,,,,0.0,,,,,
COc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,CID3244874,0.0,0.0,0.0,,,0.0,,,,,,,0.0,,,,
O=C(CN1CCN(CCOCCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21,CID3244877,,0.0,,0.0,0.0,,,,,,,,,,,,
Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1,CID3244871,,0.0,0.0,,,,0.0,,,,,0.0,,,,,0.0
O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1,CID3244873,,0.0,,,0.0,,,0.0,,,,,0.0,,,0.0,0.0
CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1,CID784882,,,,,,,,,,0.0,0.0,,,,,,
O=c1nc(CN2CCOCC2)[nH]c2ccccc12,CID728083,,,,,,,,,,,,,,0.0,,,
O=C(NCCn1ccc2ccccc21)C1CCCCC1,CID4451559,,,,,0.0,,,0.0,,,,,,,,0.0,
CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)c1ccco1,CID1175834,,,,,,,,,,,,,,0.0,,,
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccccc2)CC1,CID2451375,,,,,,,,,,,,,,0.0,,,
COC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,CID1540713,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1nccs1,CID1248586,,,,,,0.0,,,,,,,,,,,
CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2,CID858770,,,,,,,,,0.0,,,,,,,,
O=C(c1cccc(C(=O)N2CCc3ccccc32)n1)N1CCc2ccccc21,CID1013915,,,,0.0,,,,0.0,,0.0,0.0,,,,,,
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CID6522797,,,,,,,,,,,,,,0.0,,,
CCOc1ccccc1C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1,CID3211582,,,,,,,,,0.0,,,,,,,,
CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3,CID723301,,,,,,,,,,0.0,,,0.0,,0.0,,
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2,CID756336,0.0,,,0.0,,,,0.0,,,,0.0,,,,,
O=C(Nc1nnc(C2CC2)s1)c1cc2c(s1)CCCCCC2,CID2225215,,,,,,,,,,,,,,,0.0,,
Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1,CID646409,,,,,,,,,,,0.0,,0.0,,,,
CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1,CID2981561,0.0,,,,,,0.0,,,,,0.0,0.0,,,,0.0
CCN(CC)c1ccc2cc(C(N)=O)/c(=N/NC(=O)c3ccncc3)oc2c1,CID4646908,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)c3cccs3)n12,CID1153357,,,,,,0.0,,,,,,,,,,,
COc1ccc(CCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,CID665485,,0.0,,,,,,0.0,,,,,0.0,,,,
COc1ccc2c(c1OC)C(=O)N1C(C(=O)NC3CC(C)(C)NC(C)(C)C3)CSC21,CID665484,,,,,,,0.0,0.0,,,,,0.0,,0.0,,
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc3ccccc3s2)CC1,CID644803,,,,,0.0,0.0,0.0,,,,,,,,,,
COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1,CID644804,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,,
O=C(CCCn1nnc(-c2cccnc2)n1)c1ccc(F)cc1,CID644806,,0.0,,,,,,,,,,,,,,,
O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2,CID644807,,,,,0.0,,,0.0,,,,,,,,,0.0
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)no1,CID644808,,,,,,0.0,0.0,,,,,,0.0,,,0.0,
N#Cc1ccccc1CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,CID1252644,0.0,,,,0.0,,,,,,,,,,,,
O=C(Nc1ccc2nccnc2c1)c1ccco1,CID1485234,,,,,,,,,,,,,,,0.0,,
CC(=O)NC1CC2CCCC(C1)N2CC(=O)NCc1ccc(F)cc1,CID648466,,,,,,,,,0.0,,,,,,,,
O=C(COc1ccccc1)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12,CID1938572,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1,CID3240408,,,,,0.0,,,,,,,,,,,,
CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)N1CCc2ccccc21,CID2100145,,,,,,,,,,,0.0,,,,,,
Cc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1,CID4298883,,,,,,,,,0.0,,,,,,,,
C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)C1,CID4204113,,,,,,0.0,,,,,,,,,,,
O=C(CCn1nnc(-c2cccs2)n1)NC1CCCCC1,CID649198,,0.0,,0.0,0.0,,,,,,,,,,,0.0,
O=C(NC(NC1CCS(=O)(=O)C1)C(=O)c1cccs1)c1ccccc1,CID649194,,,,,0.0,,,,,,,,,,,0.0,
O=C1CC(c2ccco2)c2ccc3ccccc3c2N1,CID649197,,,0.0,,,,0.0,0.0,,,0.0,,,,,0.0,0.0
O=S(=O)(NCCC1=CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID651061,,,,,0.0,,,,,,0.0,,0.0,,,,
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1,CID651062,,,,,,,,,,,0.0,,,0.0,0.0,,
O=C(CSc1ncnc2nc[nH]c12)N1CCOCC1,CID829114,,,,0.0,,,,,,,,,,,,,
Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2,CID2514971,,0.0,,,,0.0,,,,,,,,,0.0,0.0,
Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2,CID2514970,0.0,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,,,0.0,
Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)o1,CID2827236,,,,,,0.0,,,,,,,,,,,
CCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,CID5378952,,,,,,0.0,,,,,,,,,,,
O=C(NCCC1=CCCCC1)C1COc2ccccc2O1,CID652714,,0.0,0.0,,,,,,,,,,0.0,,,0.0,
CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,CID652713,,,,,,,,,,0.0,,,,,,,0.0
COc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1,CID652712,0.0,,,,,,,,,,,,,,,0.0,
CC(C)(O)c1cc(=O)sc2nc3ccccc3n12,CID652719,,,,,0.0,,,,,,0.0,,,,,,0.0
c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2,CID2343552,0.0,0.0,,0.0,,,0.0,,,,,,0.0,,,,
O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc12,CID1188123,,,,,,,,,,,,,,0.0,,,
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O,CID1313557,,,,,0.0,,,0.0,,0.0,,,0.0,,,,
O=C(CSc1ccc2ccccc2c1)Nc1ncccn1,CID2358893,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCC1,CID2381666,,,,,,,,,,,,,,,0.0,,
CC(=O)c1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1,CID1247681,0.0,,0.0,,,,,0.0,,,,,0.0,,0.0,,
COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)on3)=NN/C2=C2/C=Nc3ccccc32)c1,CID5310482,,,,,,,,,,,,0.0,,,,,
Cc1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1,CID5310484,,,,0.0,,,,,,,,,,,,,
CCSc1nnc(NC(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)s1,CID5310489,,,,,,,,,,,,0.0,,,,,
O=C(NCc1ccco1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,CID3238439,,,,,0.0,0.0,,,0.0,0.0,,,,,,0.0,0.0
O=C(Nn1cnnc1)c1csc2ccccc12,CID1246153,,0.0,,,,,0.0,,,,,,,,,,0.0
COc1ccc(-c2cc(CCCC(=O)NCc3ccccn3)no2)cc1,CID5308277,0.0,0.0,,,,0.0,0.0,0.0,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1,CID5308274,,,,,,,0.0,0.0,,,,,,,,,
O=C(CN1CCN(Cc2ccccc2F)C1=O)NCCN1CCOCC1,CID5308272,,0.0,,,,,,0.0,,,,,,,,,
COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC,CID5308279,,,0.0,,,,,,,,,,,,,,
CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1,CID3599792,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1OC,CID5767541,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2[nH]n(-c3ccccc3)c3nc(=O)c(CNCc4ccccc4)cc2-3)cc1,CID1383795,,,,,,,,,,0.0,,0.0,,,,,
Cc1ccnc(NC(=O)CCC2CCCCC2)c1,CID887275,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,,,,0.0
Cc1cc(=O)n2nc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)sc2n1,CID3238784,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC,CID654719,,,,,,,,,,,,,,0.0,,,0.0
CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21,CID3238783,,0.0,,,,,,0.0,,,,,0.0,,,,
COc1ccccc1NC(=O)C1C2CCCCC21,CID654713,,,,,,,,,0.0,0.0,0.0,,,,,,
O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccc3c(c2)OCO3)cs1,CID2158866,,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,,
O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O,CID975625,,,,0.0,,,,0.0,0.0,0.0,,,,0.0,,,
CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21,CID5308853,0.0,,,,,,,,,0.0,,,,,,,
C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1,CID6011073,,,,,,0.0,,,,,,,,,,,
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCCC1,CID1087084,,0.0,0.0,,0.0,,,,,,,,0.0,0.0,,,0.0
Cc1cc(NC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)no1,CID5308858,,0.0,,,,0.0,0.0,,,,,,,,0.0,,
O=C(NCC1COc2ccccc2O1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,CID5308859,0.0,0.0,,0.0,,,,,,,,,,,,,
CN1C(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2C1=O,CID2929786,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1CCCN(c2c(NCCCN3CCCC(C)C3)c(=O)c2=O)C1,CID5309108,,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1nc(NC(=O)C2CCCC2)sc1Cc1ccc2c(c1)OCO2,CID2547566,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)no1,CID16188158,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccs1,CID5343344,,,,,,0.0,,,,,,,,,,,
O=C1C=C(NCc2ccncc2)CC(c2ccccc2)C1,CID2884499,,,,,,,,0.0,,,,,,,,,
CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1,CID2843020,,,,0.0,,0.0,,,0.0,,,0.0,,,,0.0,
Cc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)s2)cc1,CID2355129,,,,,,,,,,,,0.0,,,,,
O=C(NCCN1C(=O)CCC1=O)c1ccncc1,CID665234,,,,,,,,,0.0,,,,,,,,
O=C1NCCNC1(c1c[nH]c2ccccc12)C(F)(F)F,CID4309005,0.0,,,,,,,,,,,,,,,,
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1,CID651837,,,,0.0,,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,
O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccco1,CID651836,,,,0.0,0.0,,0.0,0.0,0.0,,,,,,,0.0,
COc1cc2c(cc1OC)CN(c1ccc(-c3ccccc3OC)nn1)CC2,CID651832,0.0,0.0,,,0.0,,,,0.0,,,,,,,,
COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C,CID651838,,,,,0.0,,,0.0,,,0.0,,,,,0.0,
Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1,CID3562364,,,,,,,,,,,,,,,0.0,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID1090596,,,,,0.0,,,,,,0.0,,,,,,
O=C(O)C(CC(=O)N1CCOCC1)NCc1ccccc1,CID2956556,,,0.0,,,,,,,,,,,,,0.0,
Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1,CID1434177,,,,,,,,,,,,,,,0.0,,
Fc1ccc(-c2nc3ccncc3[nH]2)cc1,CID702855,,,,,,,,,,,,0.0,,,,,
O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1ccccc12,CID5309095,,,,,,,,,,,,,0.0,,,0.0,
CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccccc2s1,CID2924979,,0.0,,,,,0.0,,,,,0.0,,,,,0.0
C/C=C(\C)C(=O)NCCN1C2=NCC(C)N2CC1Cc1ccc(OC)cc1,CID16195675,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)cc1,CID1299214,,,,,,0.0,,,,,,,,,,,
CCOc1nc(NC(C)C)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,CID3943168,,,,,,,,,,,,,,,0.0,,
CCc1nc(N)c(C#N)c(-c2cccn2C)c1C,CID662334,,0.0,,0.0,,,0.0,,,,,0.0,,,,0.0,
O=C(N/N=C/c1ccncc1)c1ccc(-n2cccc2)cc1,CID1229749,,,,,,,,,,,,,,,0.0,,
Nn1c(Cc2cccc3ccccc23)nnc1SC1CCOC1=O,CID2998248,0.0,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,,
C=CCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C,CID2998243,,,,,0.0,,,,,,,,,,,,0.0
OC(COCc1ccco1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,CID2998242,0.0,0.0,0.0,,,0.0,,,,,,,,,,,
O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1,CID2998240,,,,,,,,,0.0,,,,,,,,
COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1,CID2998246,,,,,,0.0,,,,,,,0.0,,,,
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC,CID2998245,0.0,,0.0,,,,0.0,0.0,,,,,,,,,
O=C(CSc1nnc(-c2cccs2)o1)NCC1CN(Cc2ccccc2)CCO1,CID2998244,,,0.0,0.0,,,,,0.0,0.0,0.0,,,,,0.0,
CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O,CID1987704,,,,,,,,,,,,,,0.0,,,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12,CID2999110,,,0.0,,,,,,,,,,0.0,,,,
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1,CID2999111,,,,0.0,0.0,,,,,,0.0,,,,,,
Cc1nc2nc[nH]n2c(=O)c1NC(=O)CC12CC3CC(CC(C3)C1)C2,CID2959660,,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,,
O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N1CCOCC1,CID590133,,,,,,,,0.0,,,,,,,,,
O=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2,CID2999117,,,0.0,0.0,0.0,,,,,,0.0,,,,,,
COCC(C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C,CID3000109,,,,,,,,,0.0,,0.0,,0.0,,,,0.0
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)noc1C,CID2568934,,,,,,,,,,,0.0,,,0.0,0.0,,
O=C1CCCC2C3CCCN4CCCC(CN12)C34,CID285698,,,,,,,,,,0.0,,,,,,,
O=C(OCC(=O)N1CCCC1)c1cccs1,CID2343926,,,0.0,,,,,,0.0,,0.0,,,,,,
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,CID3243602,,,,0.0,,,,,,,,,,,,,0.0
O=C(CCN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1,CID3243606,,,,,,,,0.0,,,,,,,,,
CC1(C)OC(=O)N(c2cccnc2)C1(C)O,CID3242558,,,,,,,,0.0,,,,,,,,,
CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,CID3237374,,0.0,,,,,,0.0,,,,,0.0,,,0.0,0.0
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(OC(C)C)cc2)OC1=O,CID2328634,,,,,,,,,,,,,,,0.0,,
Cc1cccn2cc(CNC(=O)c3ccco3)nc12,CID3242552,,,,0.0,,0.0,,,,,,,,,,,
O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1,CID3242554,,0.0,,,,,0.0,,,,0.0,,,,,0.0,0.0
O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccc(-n2cccn2)cc1,CID1229933,,,,,,,,,,,,,,,0.0,,
Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1,CID3241608,,,,,,,,,,,0.0,0.0,,,,,
O=C1OC(NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl,CID3241604,,,,,,,,,,0.0,,,,,,0.0,
Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1,CID2153767,,,,,,,,,0.0,,0.0,0.0,,,,,
CC(=O)N1CN(C2CCCC2)Cc2c1sc1c2CCCC1,CID830238,,,,0.0,0.0,,,,,,,,,,,,
COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)n2)cc1,CID2394180,,,,,,,,,,,,,,0.0,,,
O=C(c1cnc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1,CID2117445,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(C(=O)OC)c(C)n(Cc2cccnc2)c1C,CID758245,0.0,,0.0,,,,0.0,,,,0.0,,,,,,
Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C,CID893978,,0.0,,,,,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,
O=C(COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1,CID3322909,,,,,,,,,0.0,,,,,,,,
Cc1ccccc1/C(=N/C(=O)c1ccccc1)c1ccccc1,CID4197856,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1c[nH]c2ccccc12)c1cnccn1,CID2537513,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccc(F)cc1,CID1243598,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1,CID2769019,,,,,,,,,,,,,,,0.0,,
COc1ccccc1CN1CC2CC(C3=Cc4cccc(OC)c4OC3)N3CCCC23C1=O,CID16190046,,,,,,,,,,,,,,,0.0,,
N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2,CID702038,,,,,,,,,0.0,,0.0,,,,,,
O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2,CID1245136,,0.0,,0.0,,,0.0,,,,0.0,0.0,0.0,,,,0.0
CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1,CID903944,,,,,,0.0,,,,,,,,,,,
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1,CID4135295,0.0,0.0,,,,,0.0,,,,,,,,,,
CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,CID1734984,,,,,,0.0,,,,,,,,,,,
Cc1n[nH]c(NCCN2CCOCC2)nc1=O,CID734746,,,,0.0,,,0.0,,,,,,,,,,
CC(/C=N/NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1,CID781490,,,,,,0.0,,,,,,,,,,,
CC(=O)Nc1ccc(Sc2ccccc2C(=O)N2CCCC2)cn1,CID1480879,,,,,,,,,,,,,,0.0,,,
O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1,CID1833878,,,,,,,,,0.0,,0.0,,0.0,0.0,,,
O=C1c2ccccc2N(Cc2ccc(Cl)cc2)C2=NCCN12,CID797032,0.0,0.0,,0.0,,,,,,,,,,0.0,,,0.0
O=C1NC2(CCCCC2)NN1c1ccccc1,CID1473313,,,,,,,,,,,0.0,0.0,,,,,
COc1nc(N2CCOCC2)nc(-n2cccc2)n1,CID713796,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,0.0,,
O=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,CID1308270,,,,,,0.0,,,,,,,,,,,
O=C(NC(=O)c1ccc(Cl)cc1)OC1CCCCC1,CID713794,,,,,,,,,,,,,,0.0,,,
COc1ccccc1OCCNC(=O)C1CCCCC1,CID2975398,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21,CID1123987,,,,,,0.0,,,,,,,,,,,
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1,CID2217917,,0.0,,,,,,0.0,,,,,,,,,0.0
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1cnc2ccccc21,CID2217915,,,0.0,,,,,,,,,,0.0,,,,
Fc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1,CID1017296,,0.0,,0.0,0.0,,,0.0,,,,,,,,0.0,
Cc1ccc(/C=N/Nc2nc3ccccc3s2)o1,CID4600435,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(N2CCOCC2)cc1,CID2365962,,,,,,0.0,,,0.0,,,,,,,,
O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2,CID4393128,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCC2)n1,CID1969477,,,,,,,,,,,,0.0,,,,,
COc1ccc(C2C(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1,CID4677303,,,,,,,,,,,,0.0,,,,,
COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1,CID996575,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n(C)c1C,CID4429605,,,,,,,,,,,,,,0.0,,,
CC(C)CN(C(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2s1,CID2079903,0.0,0.0,,,,,0.0,0.0,0.0,,0.0,,,,,0.0,
Cn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21,CID4770610,,,,,,,,,,,0.0,,,,,,
CC1(C)CC(=O)NC=C(c2ccccc2)C1,CID2355770,,,,,,0.0,0.0,,0.0,0.0,,,,,,0.0,
CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2,CID3157056,,,,,,,,,,0.0,0.0,,,,,,
O=c1cc(CSc2nnc(-c3ccccc3)o2)c2ccccc2[nH]1,CID712681,0.0,0.0,,0.0,0.0,,,,,,,,0.0,0.0,,0.0,
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1,CID2079173,,,,,,,,,,,,,,,0.0,,
N#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1,CID662891,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,,0.0
O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccccn2)N1CCCN1CCOCC1,CID4895205,0.0,,,,,,,,,,,,,,,0.0,
COc1cc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(CCCN4CCOCC4)c(=O)c32)cc1OC,CID666401,,,,,,,0.0,,,,,,,,,,
N=c1c2c3c(sc2ncn1CCN1CCOCC1)CCCCC3,CID666405,,0.0,0.0,,,,,0.0,,,0.0,0.0,0.0,,,0.0,
N#C/C(=C\c1ccco1)Sc1nc2ccccc2s1,CID1242818,,,,,0.0,,0.0,,,0.0,,,,,,,
COc1ccccc1OCC(=O)NCC1CCCCC1,CID2083257,,,,,,,0.0,,,,0.0,,,,,0.0,0.0
COc1cccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)c1,CID1295844,,,,,,,,,,,,,,,0.0,,
O=C1C2ON(c3ccccc3)C(c3ccccn3)C2C(=O)N1c1ccc(Br)cc1,CID2879670,,,,,,,0.0,,,,,,,,,,0.0
COc1ccc(/C=C/C(=O)Oc2ccc(C)c(C)c2)cc1OC,CID723805,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCC1,CID648905,,,,,,,,,,,,,,,,,0.0
O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1,CID648906,,,,,,,0.0,0.0,,,,,,,,,
O=C(CN(C(=O)c1ccco1)c1cccc(F)c1)NCc1ccc(F)cc1,CID648900,,,0.0,0.0,,,0.0,,0.0,,,,,,,,0.0
C=CCn1c(SCc2cccnc2)nnc1-c1ccncc1,CID648909,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,,,0.0,0.0,
Cc1ccc2nc(C3CCN(CC(=O)N4CCCCCC4)CC3)[nH]c2c1,CID648908,0.0,,0.0,0.0,,,,,,,,,,,0.0,,
O=C(Nc1nc(SCc2ccc(F)cc2)ns1)c1ccco1,CID715170,0.0,,0.0,,0.0,,,,0.0,,,,,,,,
O=C(CSc1nnc2ccccn12)N1CCc2ccccc21,CID2458297,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1,CID1114512,,,,,,,,,,,,,,,0.0,,
CCCCCCn1c(-c2ccco2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,CID667350,0.0,,0.0,,,,,,,0.0,0.0,,,,0.0,,
Cc1nn(-c2ccccc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12,CID1312117,,,,,,0.0,,0.0,,,0.0,,,,,,0.0
O=c1[nH]nc(Sc2ncnc3sccc23)n1CCc1ccccc1,CID2559952,,0.0,,0.0,0.0,,0.0,,,0.0,,,,,,,
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1,CID3244938,,,0.0,,,,,0.0,,,0.0,,,,,,
CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1,CID3244939,,,,,,,,,,0.0,,,0.0,,0.0,,
CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3N3CCN(C)CC3)ccc21,CID5307734,,,,,,,,,,,,,,,,0.0,
Cc1c(NC(=O)c2cnn3cccnc23)c(=O)n(-c2ccccc2)n1C,CID1247949,,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,,
Cc1cccc(N2C(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)n1,CID5679539,,0.0,,,,,,,,0.0,,,,,,,
Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,CID2515232,,,,,,,,,,0.0,,,,,,,
Cc1ccc(-c2cnc(-c3ccncc3)o2)cc1,CID616745,,,0.0,,,,,0.0,,,,,,,0.0,,0.0
CC(=O)Nc1ccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1,CID5228132,,,,,,,,,,,,,,,0.0,,
N#Cc1nc(-c2ccco2)oc1N1CCCC1,CID664655,,,,,,,,0.0,,,,,,,,,
O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCc2ccccc2C1,CID2583892,,,,,,0.0,,,0.0,,,,,,,,
c1cncc(-c2nn3c(-c4ccncc4)nnc3s2)c1,CID667130,,0.0,,,0.0,,,,,,,,,,,,
CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1,CID3761008,,,,0.0,,,,,,,,,,,,,
CN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1,CID661919,,,,,,,,0.0,,,,0.0,,,,0.0,
Cc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1,CID3769234,,0.0,,,,0.0,,,,,,,,,,0.0,
COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2,CID663926,,,0.0,,,,,,,,,0.0,,,,,
O=C(C1CCCN(c2ncccn2)C1)N1CCc2ccccc21,CID653143,,,0.0,,,,,0.0,,0.0,,0.0,,,,,
O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,CID12006113,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(N2CN(C3CCCCC3)CC2=O)CC(C)(C)N1,CID729651,0.0,,,,,0.0,,,,0.0,,,,,,0.0,
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,CID1226501,,,,0.0,,,,,,,0.0,,,,,,0.0
Cc1c2c(nc3c(C(=O)NC4CCCC4)cnn13)CCCC2,CID3239194,,0.0,,,,0.0,,,,0.0,,,,,,,
c1ccc(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1,CID687924,,0.0,,,0.0,,,,,,,,,,,,
CC1CCCCC1NC(=O)CCCc1nc(=O)c2ccccc2[nH]1,CID648860,,,,,0.0,,,,,,,,,,,,
O=C(N(Cc1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,CID2851581,,,,,,,,,0.0,,,,,,,,
O=C1CC(N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1,CID2851586,,,,,,,,,,,0.0,0.0,,,,,0.0
N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1,CID938861,,,,,,,,,,0.0,0.0,,,0.0,,,
Nc1[nH]c(SCC(=O)NC2CCCC2)nc(=O)c1-c1ccccc1,CID848457,,,,,,,,,,,,,,,0.0,,
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)CC1,CID1071220,,,,,,,,,0.0,,,,,0.0,,,
O=C(CS(=O)(=O)c1ccccc1)Nc1cccnc1,CID2991697,,,,,,,,,,,,,,0.0,,,
N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccccn1,CID5346164,,,,,,,,,,,,,,0.0,,,
Cn1nccc1/C=C(/C#N)S(=O)(=O)c1ccccc1,CID978232,,,,0.0,,,,0.0,,0.0,,,,,,,
O=C(CSCCc1ccccn1)Nc1ccccn1,CID3238824,,,,0.0,,0.0,,0.0,,,,,,,,,0.0
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,CID3238826,,,,,,0.0,,,,,,,,,,,
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1,CID3239776,,,,0.0,,,,,,,,,,,,,0.0
Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1,CID1247127,0.0,0.0,,0.0,,,,,,,,,,,0.0,,
Cc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)o1,CID1247120,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,CID1247123,,,,0.0,,,,0.0,,,,,,,,,0.0
O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1,CID3241375,,,,,0.0,,,,0.0,,,,0.0,,0.0,0.0,
O=C(NCc1ccco1)c1cc(-c2ccncc2)nc2ccccc12,CID3241370,0.0,0.0,,,,,0.0,,,0.0,,,0.0,,,,
Clc1cccc(Cl)c1CO/N=C/c1c(-c2ccccc2)nc2n1CCS2,CID4210200,,,,,,,,,,,,0.0,,0.0,,,
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1,CID3241379,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1,CID5040422,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1)N(C(=O)CSc1n[nH]c(C)n1)C(C)(C)C=C2C,CID2236482,0.0,0.0,,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0,0.0
O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1,CID1615034,,,,,,,,,,,,,,,0.0,,
Cn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S,CID974438,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1,CID659770,0.0,,,,,,,,,,,,,,0.0,,
CC1(c2cnc(Nc3ccccc3)s2)CCC(=O)O1,CID659771,0.0,0.0,,,0.0,,,0.0,,,,,,,,,
CCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O,CID659774,,,,0.0,0.0,,,,,,,,,,,,
CC1=CC2(C#N)C3(N=C(N)C2(C#N)C(c2ccccc2)N1)OCCO3,CID659777,,,,,,,,,,,,,0.0,,,,
CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,CID2333994,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)no1,CID5310527,,0.0,,0.0,,,,,,0.0,0.0,,,,,,
Clc1ccc2nc(C3CCN(Cc4ccccc4)CC3)[nH]c2c1,CID1452950,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(c1OC)C(=O)N(c1nccs1)C2,CID658285,,,0.0,,,0.0,,0.0,,,,0.0,,,,,0.0
Cc1cc(C)n(-c2nc3ccccc3n3cnnc23)n1,CID658284,0.0,0.0,,0.0,,0.0,,,,,,,,,,,
CCCc1nn(CCc2ccccn2)c(N)c1CC,CID658281,,0.0,,0.0,,,0.0,0.0,,,0.0,,,0.0,,0.0,
Cc1csc(SCC(=O)NCc2cccs2)n1,CID2532748,,,,,0.0,,,,0.0,,,,,,,,
C=CCn1c(SCC2=C(C(=O)OCC)C(C)NC(=O)N2)nnc1C1CCCCC1,CID2997695,,,0.0,0.0,0.0,,,,,,,,,,,,
CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,CID2997694,,0.0,0.0,0.0,,,,,,,0.0,,,,,,
NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,CID2997696,,,,,0.0,0.0,,,,,,,0.0,,,,
CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2,CID2997691,,,,,,,0.0,0.0,0.0,,,,,,,,
CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C,CID2997692,,0.0,0.0,,,,,,,,0.0,,,,,0.0,
Cc1nnc2ccc(N3CCN(C)CC3)nn12,CID869844,,0.0,,0.0,,,,0.0,,,,,0.0,,,,
O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2,CID2937451,,,,,,0.0,,,,,,,,,,,
O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccccc1,CID5083905,,,,,,,,,,,0.0,0.0,,,,,
COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccccc1,CID2366729,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc2c(c1)OCO2)N1CCCC(c2ccccc2)C1,CID650611,0.0,,,0.0,,0.0,,,,,,,,,,,0.0
COc1ccc(N2C(=O)C(Cl)=C(Oc3cccc(OC)c3)C2=O)cc1,CID2791433,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)C1=COCCO1)Nc1ccccc1Oc1ccccc1,CID2353415,,,0.0,,,,,0.0,,,,,0.0,,,0.0,
CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,CID2064202,,,,,,,,,,,,,,0.0,0.0,,
CC(=O)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1,CID1867212,,,,,,,,,,,,,,0.0,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O,CID4280557,,,,,,0.0,,,,,,,,,,,
Cc1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1Cl,CID5060417,,,,,,,,,,,,,,0.0,,,
O=C(CCc1nc2cccnc2n1Cc1ccccc1)N1CCOCC1,CID9551264,,,,,,0.0,,,,,,,,,,,
CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1,CID4134861,,,,,,,,,0.0,,,,,0.0,,,
CC1CCN(Cn2[nH]c(=O)ccc2=O)CC1,CID956356,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2c1,CID4898467,,,,,,,,,,,,,,,0.0,,
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)C(C#N)=C1Nc2ccccc2N1,CID5682822,,,,,,,,0.0,,0.0,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1,CID647184,,0.0,0.0,,0.0,,,,,,,,,,,,
CCc1nnc(NC(=O)CSc2ncnc3c2oc2ccccc23)s1,CID2054017,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,0.0,0.0,,0.0,
O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/NCCCn1ccnc1,CID5389165,,,,,,,,0.0,,,,,,,,,
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NCCN1CCNCC1,CID5389163,,,,,,,0.0,,,,,,,,,,
Cc1c(N/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C,CID5389162,,,,,,,,,0.0,,,,,,,,
Cc1oc(N/C=C2\C=CC(=O)C=C2O)c(C#N)c1C,CID5333391,,,,,,,,,,,,,,0.0,,,
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,CID1281509,,,,,0.0,,,,0.0,,,,0.0,,,,0.0
c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1,CID853253,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1,CID2999839,,0.0,,,,,0.0,0.0,,,,0.0,,,,,
CC(C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,CID2999838,,,0.0,,,,,0.0,,,,,,,,0.0,
CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1,CID2999833,,,0.0,,,,,,0.0,,,,,,,,
O=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12,CID2999832,,,,,,,,,0.0,,,,,,,0.0,
O=C1CC(c2cccc(Oc3ccccc3)c2)NC(=O)N1,CID2999830,,,,0.0,,0.0,,,0.0,,,,,,,,
CC(O)c1nc2ccccc2n1Cc1nnc(-c2ccc(Cl)cc2)o1,CID2999835,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,,0.0
O=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl,CID2433052,,,,,,,,,,,,,,,,,0.0
Cc1occc1C(=O)NC1CCCCCC1,CID874225,,,,,,,,,,0.0,0.0,,,,,0.0,
Cc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1,CID2037235,,,,,0.0,,,,,0.0,,,,,,,
CN(CCCNC(=O)C1=CN/C(=C\N=O)C=C1)CCCN(C)Cc1ccccc1,CID9551843,,,,,,,,,,,,,,0.0,,,
Cc1nn(Cc2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2,CID2872082,,,,,,,0.0,,,,0.0,,0.0,,0.0,0.0,
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3cccnc3)ccc2O1,CID9551848,,,,,,0.0,,,,,,,,,,,
Cc1nc2ccc3[nH]snc3c2n1,CID605448,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1ccc(C(=O)NC2CCCCCC2)o1,CID897030,,,,0.0,,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,
O=C(CSCc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)n1)Nc1ccc2ccccc2c1,CID2225884,,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1,CID3236639,0.0,0.0,,,0.0,0.0,,0.0,,0.0,,,,,,0.0,
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12,CID3140390,,,,,,0.0,,,,,,,,,,,
c1ccc(OCc2nnc3sc(-c4ccco4)nn23)cc1,CID662529,0.0,0.0,,0.0,,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1,CID3236635,,,,0.0,,,,,,,0.0,,,,,,0.0
Cc1cc(N/C=C2\C(=O)C=Cc3ccccc32)no1,CID5333085,,,,,,0.0,,,,,,0.0,,,,,
Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccn4)CC3)cc2s1,CID3245392,,,0.0,,0.0,0.0,,,,,,,,,,,
O=C(NCCN1CCCC1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3245397,,,,,,,,,,,,,,,,0.0,
O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)CC1,CID1091766,,,,,,,,,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)N(Cc2n[nH]c(=S)n2-c2ccccc2)c2cccc(Cl)c2)cc1,CID1156694,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(O)COc1ccccc1,CID3149617,,0.0,,0.0,,,,0.0,,,,0.0,,,,,
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2771106,,,,0.0,,,,0.0,,,,,0.0,,0.0,0.0,
O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2771104,,,0.0,,0.0,,,,,,,,,0.0,,0.0,0.0
COc1ccc(C2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1,CID2828189,,,,,,,,,,,,,,0.0,,,
CC1SC2(CN3CCC2CC3)NC1=O,CID2828180,,0.0,,,,,,,,,,0.0,,,,,
Cc1ccc(NC2=NC(=O)/C(=C\c3ccsc3)S2)c(C)c1,CID2470729,,,,,,,,,,,,,,0.0,,,
c1ccc2c(c1)ncn2CCC1CCCCC1,CID888537,,0.0,,,,,,,,,,,,,,0.0,
CCCCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)NC1=S,CID5167684,,,,,,0.0,,,,,,,,,,,
Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,CID2119544,,,,,,,0.0,0.0,,,,,,,,,
COc1ccccc1NC(=O)Nc1ccnn1Cc1cccs1,CID2544536,0.0,0.0,,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,
Cc1cc(N2CCC(C)CC2)[nH]c2cccc(=O)c1-2,CID6622554,,,,,,0.0,,,,,,,,,,,
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccs1,CID2926472,,,0.0,,0.0,,,,,0.0,,,,,,0.0,
O=C1N=C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc21,CID3960096,,,,,,,,,,,,,,0.0,,,
Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O,CID2361473,,,,,,,0.0,0.0,,,,,,0.0,,,
COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1C,CID6516024,,,,,,,,,,,,0.0,,,,,
Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3,CID705653,,,,,,,,,0.0,,,,,,0.0,,
c1ccc(Nc2ccc3nc4ccccc4nc3c2)cc1,CID5338343,,,,,,0.0,,,,,,,,,,,
O=C1OCCC1Sc1nnc(-c2ccco2)o1,CID2947993,,,0.0,,,,,,,,,,,,,,
O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1,CID1017311,0.0,,,0.0,,,,0.0,,,,0.0,0.0,,,,
Cc1cc(=O)c2ccc3ccccc3c2[nH]1,CID292946,,,,,,,,,,0.0,0.0,,,,,,
CSc1nsc(NC(=O)Cc2ccccc2)n1,CID894549,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,0.0,,,0.0
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC(C)CC(C)C4)c3C2=O)CC1,CID3240855,,,,,0.0,,,,0.0,,,,,,,,
Cc1cccc(NC(=O)CC2c3ccccc3Oc3ccccc32)c1,CID894541,,,,,,,,,,,,,,0.0,,,
COc1ccc(O/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,CID1351862,,,,,,,,,,,,0.0,,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(=O)n(C)c(=O)n1C,CID1010080,0.0,0.0,,,,,,,,,,,,,,,0.0
O=C(Nc1nnc(CCN2CCOCC2)s1)C1CCCCC1,CID665057,,0.0,,,,,,0.0,,0.0,,0.0,,,,,
Cn1c(C(C#N)C(=O)c2ccco2)nc2ccccc21,CID665055,,,0.0,,,,,0.0,,,,,,,,,
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O,CID665053,,,0.0,,,,,,,0.0,,,,,,,0.0
Cc1ccccc1Nc1cccc2nonc12,CID755333,,,,,,,,,,,,,,,0.0,,
CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N,CID665116,,,0.0,,,0.0,,,,,,,0.0,,,,
O=C(O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,CID755339,,,,,,,,,,,,,,0.0,,,
O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,CID1253141,,,,,,,,,,0.0,,0.0,,,,,
O=C1CC(c2ccco2)Cc2nc(NCC3CCCO3)ncc21,CID665111,,,,,,,0.0,,,,,,0.0,,,,0.0
Cc1cc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)no1,CID2125074,0.0,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,,
O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCC1,CID7207376,,,,,,,,,,,,,,,0.0,,
Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12,CID704124,,,,,,,,,,,,0.0,,,,,
Cc1noc(C)c1CSc1nnc2sc3ccccc3n12,CID704121,0.0,,0.0,0.0,0.0,,0.0,,,,,,0.0,,0.0,,
O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCCC1,CID3184417,,,,,,,,,,0.0,,,,,,,
O=C(NC1CCCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,CID2550778,,,,,,0.0,,,,0.0,,,,,,,
CC12CC3CC(C1)CC(CNC(=S)Nc1ccccc1)(C3)C2,CID2850743,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1,CID1204416,,,,,,,,,,,,,,,0.0,,
CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21,CID2137,,,,,,,,0.0,,,,,,,,,
Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,CID2551422,,,0.0,,,0.0,,,,,,,,,,,
CCN(CC)c1ccc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)cc1,CID6248815,,,,,,,,,,,,,,,0.0,,
N#Cc1c(NC(=O)CSc2n[nH]c(Cc3ccccc3)n2)oc(-c2ccccc2)c1-c1ccccc1,CID2234300,,,,,,,0.0,,,,,,,,,,0.0
O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,CID2234302,,,,,,,,0.0,,,,,,,,,
CCn1cc(C(=O)Nn2cnnc2)c(=O)c2ccc(C)nc21,CID3244578,,0.0,,,,,,0.0,,,,,,,,,
O=C(NCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1,CID5096408,,,,,,0.0,,,,0.0,,,,,,,
CC(=O)c1ccccc1NC(=O)CSc1nnc2ccccn12,CID2622584,,,,,,,,,0.0,,,0.0,,,,,
O=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1,CID767720,0.0,,0.0,0.0,,,,,,,,,,,,,0.0
O=C(Nc1nc2ccccc2[nH]1)C1CC1,CID519374,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)cc1,CID3675115,,,,,,,,,,,,0.0,,,,,
O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCC1,CID2892115,,,,,,0.0,,,,,,,,,,,
CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1,CID714180,,0.0,,,0.0,,,,,,,,,,,,
CC(C)CCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N,CID2347592,,,,,,,,,,,,,,,0.0,,
Cc1cc(CN2C(=O)c3ccccc3C2=O)no1,CID647940,,,0.0,,,,,0.0,,,,,,,0.0,,
Cc1c(C(=O)Nc2cccc3cccnc23)oc2ccccc12,CID647942,0.0,0.0,0.0,,0.0,,,,,0.0,,0.0,,,,0.0,
Cc1cc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)no1,CID647946,0.0,,,,,,,,,,0.0,,,,,,
O=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,CID583470,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1)N1CCCCCC1,CID655076,,,,0.0,,,,,,0.0,0.0,,,,,,
Cc1cccc(NC(=O)c2c(C)nc3ccccn23)n1,CID655070,,0.0,0.0,,,,,0.0,,0.0,,0.0,0.0,0.0,,,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C,CID1892627,,,,,,,,,0.0,0.0,,,,,,,
CCC1CCCCN1C(=O)COc1cc(=O)n(C)c2ccccc12,CID5308625,0.0,,,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1,CID795748,0.0,,,,,,0.0,,0.0,,,0.0,,,,,
COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID5308623,,,,,,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3C2=O)CC1,CID5308622,,,0.0,,,,,,,,,,,,,0.0,
Cn1c(=O)cc(OCCCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,CID5308629,,0.0,,,,0.0,0.0,,,0.0,,,,0.0,,,
N#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1,CID2184400,0.0,,,0.0,,0.0,,0.0,,,,,,,,,
C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1cc(=O)oc2ccccc12,CID15945065,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=N/N2C(=O)CSC2=S)cc1,CID1352277,,,,,,,,,,0.0,,,,,,,
CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1,CID2102349,,,1.0,0.0,0.0,,,,,,,,0.0,0.0,,,
O=C(CCCSc1nc(=O)c2ccccc2[nH]1)c1ccccc1,CID2102343,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)Cc1ccccc1,CID1023977,,0.0,0.0,,,,,,,,0.0,,,,,,
Cc1cccc(CN2CCC(CNC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1,CID5309571,,,0.0,,,,0.0,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(Cc2ccccc2)CC1,CID5309577,,,0.0,,,,,,,,,,,,,,
O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1,CID973503,0.0,,,,,,,0.0,,,,0.0,,,,,
c1ccc(C2OCC3(CO2)COC(c2ccccc2)OC3)cc1,CID241146,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1,CID665709,0.0,,,0.0,0.0,,,,,,0.0,,,,,0.0,
O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,CID273366,,,,,,,,,,,,,,,0.0,,
COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1,CID1175456,,,,,,,,,,,,,,0.0,,,
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CC2(C)CC1CC(C)(C)C2,CID664593,,,,,,,,0.0,,,,,0.0,,,,0.0
O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1,CID304457,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1152883,,,,,,,,,,,0.0,,,,,0.0,
N=c1nc(-c2ccccc2)ccn1O,CID604485,,,,0.0,,,0.0,0.0,,,,,0.0,,,,
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,CID1293489,,,,,,,,,,,,0.0,,,,,
O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1cccs1,CID646459,,,0.0,,0.0,,0.0,,0.0,,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,CID3238168,,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,,,,
O=C(CCSCc1ccccc1F)N1CCN(c2ccccn2)CC1,CID3238165,,,,,,,,,,,,,,,,0.0,0.0
C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2ccccc2c1,CID1854086,,,,,,,,,,,0.0,,,0.0,,,
O=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,CID3406871,,0.0,,,,,,,,,,,,,,,
Cc1nnc(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,CID3406872,,0.0,,,,,,,,,,,,,,,
Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1,CID16195448,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc2n(C)c1=O,CID1251500,,,,,,,,,,,0.0,,0.0,,,0.0,0.0
Cc1cc(SCC(=O)c2cc3ccccc3o2)nc2ccccc12,CID2493207,,,,,,,,,,0.0,,,,,,,
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N(CCc1ccccc1)Cc1ccco1,CID654430,,,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,,,,
Cc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1,CID2998638,0.0,,,,0.0,,,,,,,,,,0.0,0.0,
O=c1o[nH]c(-c2ccccc2)c1C1=NCCCCC1,CID2998636,0.0,,0.0,,,,,0.0,,,,0.0,0.0,,0.0,,
COc1ccc(OCc2nnc(SC3CCOC3=O)n2-c2ccccc2)cc1,CID2998637,,,0.0,,0.0,,,,,,,,,,,,
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(C#N)c1,CID2998634,,,0.0,,0.0,,0.0,,,,,,0.0,,,,
CC1Cc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,CID2998632,,,,,0.0,,,,,,,,0.0,,,,
CCNc1nc(NCC)n2c(SCc3ccc(F)cc3)nnc2n1,CID2998633,,,,,0.0,,,,,,0.0,,,,,,
O=C(c1cnc2n(c1=O)CCS2)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CID4175857,0.0,0.0,,,0.0,0.0,0.0,,,,,,,,,,
O=C(CCc1nc(=O)c2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1,CID2998631,0.0,,0.0,,,,,,0.0,,0.0,,,,,0.0,0.0
COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC,CID655859,,,0.0,,,0.0,,,,,,0.0,,,,,0.0
Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21,CID2766139,,,,,,0.0,,,,,,0.0,,,0.0,,
c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1,CID655857,,0.0,,0.0,,,,,,,0.0,,,,,,
O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1,CID647191,0.0,,,,,,,,,,0.0,,,,,,
O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCc2ccccc21,CID647197,,,,,,0.0,0.0,0.0,,,0.0,,,,,,0.0
COc1ccccc1N1CCN(c2cc(N3CCCC3)nc(C)n2)CC1,CID647196,,,0.0,,,,,,,,,0.0,,,,,0.0
Cc1nc2ccccc2c(=O)n1-c1cccnc1,CID654436,0.0,,0.0,,,0.0,0.0,,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1,CID647198,,,,0.0,,,,,,,,,,,,0.0,
O=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2,CID846394,,,,,,0.0,,,,,,,,,,,
Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1,CID2612694,,,,,,,0.0,,0.0,,,,,,,,
COc1ccc(S(=O)(=O)NCCCCCC(=O)NCCCN2CCOCC2)cc1,CID3242765,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,0.0,,,
CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1,CID648084,0.0,,0.0,0.0,0.0,,,,,,,,,,,,
Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1,CID974979,,0.0,,0.0,,,,,,,,0.0,0.0,0.0,0.0,,
COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc(OC)c1OC,CID3194337,,,,,,,,,0.0,,,0.0,,,,,
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OCc1ccc(Br)cc1,CID1291888,0.0,,,,,,0.0,,,,,,,,,,
O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccco1,CID2397860,,,,,,,,,,,,,,,0.0,,
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1,CID1178171,0.0,0.0,,,0.0,,,0.0,,,,,0.0,,,,0.0
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1,CID1178172,,,,,,0.0,,,,,,,,,,,
S=C(c1ccc(N2CCOCC2)cc1)N1CCCCC1,CID951939,,,,,,,,,,,,,,,,0.0,0.0
c1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1,CID2496969,,,,,,,,,,,0.0,0.0,,,,,
Cc1ccc(CNC(=O)COC(=O)c2c(C)noc2C)cc1,CID2999546,,,,,,,0.0,0.0,0.0,,,,,,,,
CCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21,CID2999544,,0.0,,,0.0,,,,,0.0,0.0,,,,,0.0,
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1,CID2999542,,,0.0,,,0.0,,,,0.0,0.0,,0.0,,,0.0,
NS(=O)(=O)c1ccc(CCNC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1,CID2160670,,,,,,,,,,0.0,,,,,,,0.0
O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCOCC1,CID644422,,0.0,,,0.0,,,,,,0.0,0.0,0.0,,,,
O=C(Cn1nnc(-c2cccs2)n1)OC1CCCCC1,CID644420,,,,,,,0.0,0.0,,,,,,,,0.0,
Cc1ccc(C(c2nnnn2C(C)(C)C)N(Cc2ccco2)Cc2cccs2)cc1,CID644425,0.0,,0.0,,,,,,0.0,,,,,,,,
O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)N1CCCC1,CID644428,,0.0,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0,0.0
O=C(Cn1c(=O)sc2ccccc21)Nc1ccc2c(c1)OCCO2,CID644429,,,0.0,,0.0,,,,0.0,,0.0,,,,,,
Cc1ccc2c(c1)=C/C(=C1/N=C(c3ccncc3)ON1)C(=O)N=2,CID5423607,,,,,,,,,,,,0.0,,,,,
Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1,CID758596,,,,,,,,,,,,,,0.0,0.0,,
O=C(Cn1ccccc1=O)c1cccs1,CID680784,,,,,,,,,,,0.0,,,,,,
CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(=C(Cl)Cl)O2)cc1,CID2262289,,,,,,,,,,,,0.0,,,,,
CC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O,CID2789059,,,,,,,,,,,,,,,0.0,,
O=C(Nn1nnnc1Nc1ccccc1)C12CC3CC(CC(C3)C1)C2,CID3241231,,0.0,,,,,,,0.0,0.0,,,,,,,
c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1,CID3241232,,,,,,,,,,0.0,0.0,,,,0.0,,
O=C(NCCN1CCOCC1)c1csc2c1CCCCC2,CID3241233,,,,0.0,0.0,,0.0,,,,,,,,,,
CCOC(=O)c1ccccc1NCN1C(=O)CSC1=O,CID1269520,,,,,,,0.0,0.0,,,0.0,,,,,0.0,
CN(CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)S(=O)(=O)c1cccc2nsnc12,CID3237076,,,,,,,,,,,,,,0.0,,0.0,
COc1ccc(CNC(=O)C(C)NC(=O)c2cc3ccccc3o2)cc1,CID3241239,0.0,,,,,,,,0.0,,0.0,0.0,,,,,0.0
Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12,CID3237079,,0.0,,,0.0,,,,0.0,,,,,,,,
O=c1nc2ccccn2c(O)c1-c1ccccc1,CID410075,,0.0,,,,,0.0,,,0.0,,,0.0,,,,
Cc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c2ccccc2n1,CID2091268,,,,,,,,,,,,,,,0.0,,
COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)cc(OC)c1,CID16192380,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)N1CCN(C(=O)c2csc3c2CCCCC3)CC1,CID3242743,,0.0,,,,,,0.0,,,,,,,,,0.0
CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCc1ccccc1,CID3245648,,,0.0,,,,,0.0,,,,,,,,,
Cn1c(=O)c(N2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2,CID671900,,,,,,0.0,,,,,,,,,,,
O=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1,CID671906,,0.0,0.0,,,,,,0.0,0.0,0.0,,,,,0.0,
O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccncc1,CID878309,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,0.0,,
N#C/C(C(=O)c1ccco1)=C1\C=CC=CN1,CID5680363,,0.0,0.0,,,,,,,,0.0,,,,,,
N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12,CID658328,,,,0.0,,,,,,,,,,,,,
CC1(C)CC(=O)C=C(NCc2ccncc2)C1,CID658329,,,,0.0,,,,,,,,,,,,,
Fc1ccc(OCCOCCNCC2CCCO2)cc1,CID658321,,,,,,,,0.0,,,,,,,,,
CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CID658325,,0.0,,0.0,,,,0.0,,,,,,,,,0.0
Cc1cc(C)n(C(=O)CSc2nc3ccccc3o2)n1,CID658327,,,,,,,0.0,,,0.0,0.0,,,0.0,,0.0,
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1,CID3240389,,0.0,,0.0,,,,,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)C3CCCO3)s2)cc1,CID650587,,0.0,0.0,,0.0,,0.0,,,,0.0,,0.0,,,,
O=S(=O)(NCC1CCCO1)c1cccc2nsnc12,CID2906606,0.0,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,,
CCCCn1c(SCC2CCCCO2)nc2cc(S(N)(=O)=O)ccc21,CID2997711,,0.0,,0.0,0.0,,,,,0.0,0.0,,0.0,,0.0,,0.0
O=C(NCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,CID2997712,,,,0.0,,,,,0.0,0.0,,0.0,,,,,
O=c1c(-c2ccc3c(c2)OCCO3)coc2c(CN3CCOCC3)c(O)ccc12,CID5389828,,,0.0,,,,,,,,,,0.0,,,,
O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,CID2997718,,,,,,0.0,,0.0,,,0.0,,,,,,0.0
CC1CCCCC1NC(=O)CSc1nnc(COc2ccccc2Cl)o1,CID2997719,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,,0.0
O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1,CID2094169,0.0,0.0,,0.0,0.0,,0.0,,,,,,,0.0,,,0.0
O=C(NCc1ccco1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,CID3230710,,,,,,,,,,,0.0,0.0,,,,,
COc1cc2c(cc1OC)CN(Cc1nc(=O)c3sccc3[nH]1)CC2,CID2086744,,0.0,,0.0,0.0,,0.0,,,,0.0,,,0.0,,0.0,0.0
CC1(C)CC(=O)c2c(O)cc(OCc3ccc([N+](=O)[O-])cc3)cc2O1,CID974191,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)NC1CC1)c1cccnc1,CID822265,,,,,,0.0,,,,,,0.0,,,,,
N#C/C(C(=O)N1CCCCC1)=C1\Nc2ccccc2S1,CID5389241,,,,,,,,,,,,,0.0,,,,
O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,CID2229128,,,,,,,,0.0,,,,,0.0,,,,
O=S(=O)(NC1=NCCC1)c1cccs1,CID2328646,,,0.0,0.0,,,0.0,,,0.0,,,,,,,0.0
c1ccc(Sc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1,CID1326706,,,,,0.0,,,,0.0,,0.0,,,,,0.0,
O=C(c1ccco1)c1nc2c(n1O)CCCCC2,CID755648,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1,CID2318039,,,,,,,,,,,,,,0.0,,,
c1ccc2oc(SCc3nc4ccccc4s3)nc2c1,CID2367151,,,0.0,,0.0,,0.0,,,0.0,,,,,,,
CC1Cc2ccccc2N1C(=O)c1ccc2snnc2c1,CID2925640,,,,,,,,,,,,0.0,,,0.0,,0.0
O=C(/C=C/c1ccco1)Nc1ccc(N2CCCC2)cc1,CID668692,,,,,,,,,,,,,,,0.0,,
O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc2c(=O)[nH]c3ccccc3c2s1,CID9551146,,,,,,,,,,,0.0,,,,,,
CCn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21,CID9551149,,,,,,0.0,,,,,,,,,,,
CN1CCC(C2(O)c3ccccc3CSc3sccc32)CC1,CID9549099,,,,,,,,,0.0,,,0.0,,,,,
CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12,CID3231048,,,,,,,,,,,,,,0.0,,,
COc1ccc2oc(-c3ccccc3)c(C(=O)Nc3nccs3)c2c1,CID987276,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1,CID868676,0.0,,,0.0,,,,,0.0,0.0,0.0,,,,,,
O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1,CID762028,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNC(=O)CN2CCC(C(N)=O)CC2)cc1,CID2106403,0.0,,,,0.0,,0.0,,,,,,,,,,
CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1,CID5337517,,,,,,0.0,,,,,,,,,,,
CC(/C=C/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CID5337516,,,,,,0.0,,,,,,,,,,,
CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1,CID3240433,0.0,0.0,,,,,,,0.0,,,,,0.0,,,0.0
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C,CID4878643,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1,CID3239620,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,,
c1ccc(Oc2ccc(-n3cnnn3)cc2)cc1,CID781454,,0.0,,0.0,,,,,,,,,,,,,
C(=N/n1cnnc1)\c1ccc(N2CCOCC2)cc1,CID781453,,,,,,,,,,,,0.0,,,,,
CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1,CID3240437,,,,,0.0,,,0.0,,,,,,,,,0.0
Cc1cc(=O)nc2[nH][nH]c(-c3ccccc3)c1-2,CID647723,,,,,,,0.0,0.0,,,,0.0,,,,0.0,
Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,CID2547983,,,,,,,,,,,,,,,0.0,,
CC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1,CID2876582,,,,,,,,,,0.0,,,,,,,
O=C1OCCC1S(=O)(=O)c1ccc2ccccc2c1,CID667162,,,,0.0,,,,,0.0,,,0.0,0.0,0.0,,,
O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCN1CCOCC1,CID667167,0.0,,,,,,0.0,0.0,,,0.0,0.0,,,,,
Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1,CID3245216,,,,,0.0,,,,0.0,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,CID3245212,,,,,0.0,,,0.0,,,0.0,,,,,,
CCOC(=O)C1CCN(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)CC1,CID3245213,,,,,,,,,,,,,0.0,,,,
COc1cccc(CNC(=O)CCCNS(=O)(=O)c2cccs2)c1,CID3244569,,,,,0.0,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1,CID3244565,,0.0,0.0,,,,0.0,,,,,,0.0,,,,
O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1C1CCCCC1,CID3244563,,,,,,,,0.0,,0.0,,,0.0,0.0,,,
CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O,CID3284314,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O,CID2211111,,0.0,,,,,,,,0.0,,0.0,,,,,
O=C(CSc1nnc(Cc2ccccc2)o1)NC1CCCCC1,CID866874,0.0,0.0,,,0.0,,0.0,,,,,,,,0.0,0.0,
CCC1(C(=O)O)NC(c2cc(OC)ccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,CID4030923,,,,,,,0.0,,,,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1,CID2116736,,,,,,,,,,,0.0,,0.0,,0.0,,0.0
COC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2,CID1296597,,,,,0.0,,,,0.0,,,,,,,,
Cc1sc2ncnc(OCc3nnc(-c4cccs4)o3)c2c1C,CID2461701,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)C1=C(C(=O)OC)C2(OC1c1ccccc1C)C(=O)c1ccccc1C2=O,CID2839763,,,,,,,,,0.0,,,,,,,,
O=C1S/C(=C\Nc2ccccc2)c2ccccc21,CID5937364,,,,,,,,,,,,,,,0.0,,
Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1,CID3798860,,,,,,0.0,,,,,,,,,,,
c1csc(-c2cn3c(n2)SCC3)c1,CID713368,,0.0,0.0,,,0.0,0.0,,,,,,,,,0.0,
O=c1nc(N2CCOCC2)[nH]c2c1CCCC2,CID212086,,,,0.0,,,0.0,0.0,,,,0.0,,,,0.0,
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC3CCCCC3)c2)cc1,CID2357351,,,,,,,,,,,,,,0.0,,,
COC(=O)C(Cc1cncn1COCc1ccccc1)NC(=O)OC(C)(C)C,CID561158,,,0.0,,,,,,0.0,,,,,,,0.0,
COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1,CID2974685,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c2c(=O)nc(SCC(=O)N3CCCCC3)[nH]c2n1,CID5396602,,,0.0,,,0.0,,,,,,,,,,,0.0
O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccco1,CID3218374,,,,,,,,,,,0.0,,,,,,
Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1,CID2232202,,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,
Clc1ccc2c(N3CCCC3)ccnc2c1,CID962627,0.0,,0.0,,,,0.0,,,,,0.0,0.0,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2[nH]1,CID664208,,,,,0.0,,,,,,0.0,,,,0.0,,
CCc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1,CID664209,,,0.0,,,,,,,,,,0.0,0.0,,0.0,
COc1ccc(CN2C(=O)/C(=C\NNC(=O)c3cccnc3)c3ccccc3C2=O)cc1,CID5687326,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl,CID647492,0.0,,,0.0,,,,,,,,,0.0,,,,
N#Cc1c(N2C(=O)C3C(CCC(=O)O)NC4(C(=O)Nc5ccccc54)C3C2=O)sc2c1CCCC2,CID5390012,,,,,,,,,,,,,,,,,0.0
Cc1cc(C)cc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1,CID3197131,,,,,,,,,,,,,,,0.0,,
CC(C)(C)n1nnnc1C(c1ccncc1)N(Cc1ccccc1)Cc1ccco1,CID3229318,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1,CID1565917,,,,,,,,,,,,,,,0.0,,
CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1,CID4969678,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C,CID807705,,,,,,,,,,,,,0.0,0.0,,,
O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1,CID839474,,0.0,,0.0,,,,0.0,,,,,0.0,,,,
CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCC1,CID7284848,,,,,,,,,,,,,,,0.0,,
Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12,CID848801,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1,CID894264,,,,,,,,,,,0.0,0.0,,,,,
CC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-],CID665152,,0.0,,,,,,0.0,,,,,,,,,0.0
O=C(O)c1cc(-c2ccccn2)n[nH]1,CID665156,,0.0,,,,,0.0,0.0,,,,,0.0,,,,
Cc1ccc(C/N=c2\c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,CID12005093,,,,,,,,,,,,,,,0.0,,
CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,CID2976047,,,,,0.0,,,,,,,,,,,,
Cc1noc(C)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1,CID3239540,0.0,,,0.0,0.0,,0.0,0.0,,0.0,,,,,,,0.0
COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O,CID3239542,,0.0,,,,,,,0.0,,0.0,,,,,,
O=C(/C=C\NCC(=O)c1ccccc1)c1ccccc1,CID11958824,,,,,,0.0,,,,,,,,,,,
O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,CID646973,,,,0.0,0.0,,,,,,,,,,,,0.0
O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC1CCCC1,CID646976,0.0,,,,0.0,,,,,,,,,,0.0,,0.0
Cc1ccccc1-c1ccc(Nc2ccc(N3CCOCC3)cc2)nn1,CID646977,,0.0,,,,0.0,,,,,,,,,,,
O=C(CN(Cc1ccccc1C(F)(F)F)C(=O)CNC(=O)c1ccco1)NC1CCCC1,CID652241,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1[nH]n(-c2ccccc2)c2nc(=O)c(CNCC3CCCO3)cc1-2,CID652242,,0.0,0.0,,,,,,,0.0,,,,,,,0.0
Cn1c(SC2C(=O)CC(C)(C)CC2=O)nnc1-c1ccco1,CID652245,,,,0.0,,,,,,,,,0.0,,,0.0,
Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccccc5)CC4)c23)cc1,CID2563735,,,,,,,,,,,,0.0,,,,,
O=C(NC1CC2CCCC(C1)N2C(=S)NCCc1ccccc1)C1CC1,CID3218336,,,,,,,,,,,,,,0.0,,,
O=C(C1CC1)N1CCCC(c2ccc(Cl)cc2)=N1,CID1488625,,,,,,,,,,,,,,0.0,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCCC1,CID5309158,0.0,,0.0,,,,,,,,,,0.0,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,CID887181,,,,,,,,,,,,,,0.0,,,
O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2)nc2ccccc12,CID2491783,,,,,,,,,,,,,,,0.0,,
Cc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1,CID5749374,,,,,,,,,,,,0.0,,,,,
CCN1C(=O)c2cccc3c(NC(=O)C4CCCCC4)ccc1c23,CID2307957,,,,,,0.0,,0.0,,,,,0.0,,,,0.0
Cc1ccc(C(=O)NCCNC(=O)CN2CCCC2)cc1,CID2283856,,,,,,0.0,,,,,,,,,,0.0,
Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc(-c3ccc(F)cc3)cn12,CID5310375,,,,,,,,,,,,,0.0,,,,
O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccs1,CID5310371,,,,,,,0.0,,,,,,,,,,
Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCOCC3)o2)n1,CID650087,,0.0,,,,,,,,,,,,,,,
Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C,CID650082,0.0,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0
O=C(C1CCCO1)N1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1,CID650089,,,,,,,,,,0.0,,,,,0.0,,
COc1ccc(/C=C/C(=O)Nc2c(C)ccc3nsnc23)cc1,CID875792,,,,,,0.0,,,,,,,,,,,
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,CID3239878,,,,,,,,0.0,,,0.0,,,,0.0,,0.0
CC1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC(C)O1,CID4840515,,,,,,,,,,,,,,,0.0,,
COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1,CID2192185,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,,,,
O=C1N(CCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,CID658650,,,,,,,,,,,,,0.0,,,,
Cn1c(CSc2ncn[nH]2)nc2ccccc21,CID658652,,0.0,,,,0.0,,,,,0.0,,,,,,
CC1(C)Cc2nc(NCCN3CCOCC3)c(C#N)cc2CO1,CID658654,,0.0,,,,,0.0,0.0,,,,,,,,,
CN(C)/C=C1\N=C(c2cccs2)OC1=O,CID658656,,,,0.0,0.0,,,,,,,0.0,,,,,
N#Cc1c(/N=C/c2ccco2)sc2c1CCC2,CID658659,,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1,CID3236118,,0.0,,,0.0,,,,,,,,,,,,
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3cccs3)c2c1=O,CID2591142,,,0.0,,0.0,,,,,0.0,,0.0,,,,,
O=C1c2cccnc2C(=O)N1Cc1ccco1,CID867016,,,0.0,,,0.0,0.0,,,0.0,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,CID867012,,,0.0,,,,,,,,,,,0.0,,,
O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCCC1,CID1826015,,0.0,0.0,,,,,,0.0,,,,,,,,
O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccs1,CID1293387,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1,CID2105306,,,,,,,,,,,0.0,,,,0.0,,
O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1,CID1237479,,,,,,,,,,,,,,0.0,,,
O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,CID1517873,,,,,,,,,,,0.0,0.0,,,,,
O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2,CID978300,,,,,,,,,0.0,,,,,,,0.0,
Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1,CID2918492,,,,,,,,,,,,0.0,,,,,
Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,CID2535696,0.0,0.0,0.0,0.0,,,,,,,,,,,,0.0,
O=C(NCCc1ccccc1)C1CCCN(C(=O)NC2CCCCC2)C1,CID646128,0.0,0.0,,,,,,,,,0.0,0.0,,,,,
COc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1-n1cnnn1,CID646124,,0.0,,0.0,,,,0.0,,,,,,,,,
O=C(CSc1nnc(CNc2ccc(Cl)cc2)o1)Nc1nc2c(s1)CCCC2,CID646126,,,,0.0,,,,,0.0,,,,,,,,
CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,CID646121,,,,,,0.0,,,,,,,,,,,0.0
OCC(C#CCN1CCCCC1)NCc1ccccc1,CID646120,0.0,,,,,,0.0,0.0,,,,,,,,,
O=C(CSc1nc2cccnc2n1Cc1ccccc1)NCc1ccco1,CID646123,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,0.0,,,,
COc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1,CID2341255,,,,,,,,,,,,,,0.0,0.0,,
S=c1nc(Cc2ccc(Cl)cc2)[nH]c2ccccc12,CID2766814,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,CID2319271,0.0,,,,,,,,,,,,,,,,
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C,CID3304472,,,,,,,,,,,,,,,0.0,,
C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2,CID657571,,,0.0,,,,,,,,,,,,,,
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1,CID1074743,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
Cc1cc(N2CCN(c3ccccc3)CC2)nc(-n2nc(C)cc2C)n1,CID657574,,0.0,,,,,0.0,,,,,,,,,,
CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccnc3)C2C1,CID657576,,0.0,,,,,,,,,,,0.0,,,,
Cc1nonc1NC(=O)OC1CCCCC1,CID3243351,,,,,,,,0.0,,,,,,,,,
COc1ccc(/C=N/CCCN2CCOCC2)cc1,CID657579,,,,,,,,,,0.0,,0.0,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCCCC1)C2,CID3243353,0.0,0.0,,,,,,,0.0,,,,,,,,
CC1CCCCC1NC(=O)CSc1ccsc1[N+](=O)[O-],CID16195369,,,,,,,,,,,,,,0.0,,,
O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1cccnc1,CID1301698,,,,,,,,,0.0,,,0.0,0.0,,,,
O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,CID6161705,,,,,,,,,,,,,,0.0,,,
COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2C1c1ccc2c(c1)OCO2,CID5738774,,,,,,,,,,,,,,,,,0.0
O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc21,CID659939,0.0,,,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,,
Clc1ccc(-c2nnc3n2CCCS3)cc1,CID830506,,,,,,,,,,,,0.0,,,0.0,,
CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,CID2964739,,,0.0,,,,,0.0,0.0,,,,0.0,,,0.0,
COc1cc(NC(=O)Cc2cccs2)ccc1-n1cnnn1,CID647259,,0.0,,0.0,,,,,,,,,0.0,,0.0,,
Cc1ccc(NCc2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c(C)c1,CID647257,0.0,0.0,,,,,,,,,0.0,,0.0,,,,
O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID647250,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,
Cc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)no1,CID3969903,,,,,,,,,,,,,,,0.0,,
COC(=O)C(C=C1C=CC(=O)C=C1)=C1Nc2ccccc2N1,CID6269782,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)c2cnsn2)CC1,CID900727,,,,,,,,,,,,,,,,,0.0
Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1,CID1226928,,,,,,,,,,0.0,,0.0,,,,,
CC(=O)Cc1nsc(NC(=O)c2csc3c2CCCC3)n1,CID974833,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,
Cn1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cc2sccc21,CID656222,,,0.0,,0.0,,,,,,,,,,,,
N#Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCCCCC2)cc1,CID656221,,,0.0,0.0,,,,,,,,,0.0,,,,
O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1cccs1,CID656220,0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,,
O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F,CID3236265,,,,,,,0.0,,0.0,,,,,,,,0.0
CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,CID3242080,,0.0,,0.0,,,,,,,0.0,,,,,,
CN1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,CID847672,,0.0,,,,0.0,,,,,,,,,,,
C/C(=N\n1nnnc1Nc1ccccc1)c1ccc(N)cc1,CID684033,,,,,,,,,,,,,,,,0.0,0.0
O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1ccccc1,CID2830321,,,,0.0,,,,,,,,,,,,,
O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1ccccc1,CID2830322,,,0.0,,,,,,,,,,,,,0.0,0.0
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,CID3245764,,0.0,,,,,,0.0,,,,,0.0,0.0,,,
O=C(NCCc1ccccc1)c1cc(-c2ccco2)on1,CID3245765,0.0,,,,,,,,,,,,,,,,0.0
Cn1c2ccccc2c2c(C(=O)NCCCN3CCCC3=O)cn(C3CCCCC3)c(=O)c21,CID3245762,,,,,0.0,0.0,,0.0,,,,,,,,,
CN1C(=O)OC2(C)CCc3ccccc3C12C,CID3245761,,,,,,,,,,,,,,,,0.0,
O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1,CID3244016,0.0,,,,0.0,,,,,0.0,,,,,,,0.0
CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1,CID3244010,,,,,0.0,,,,,,,,,,,,
CC1(C)Oc2nc3ccccc3n2/C1=C\C#N,CID773811,,,,,,,,,,,,0.0,,,,,
O=C(CCc1nc(=O)c2ccccc2[nH]1)OCc1nnc(-c2ccccc2)o1,CID2998549,,,,,,,0.0,,,,,0.0,,,,,
O=c1nc2sc3c(c2c2[nH]ncn12)CCCC3,CID2218368,,,,,,,,,,0.0,,,,0.0,,,
Cc1nc(CN2CCN(C(=O)NC3(c4ccccc4)CC3)CC2)cs1,CID1272723,,,,,,,,,,,,,0.0,,,,
O=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1,CID1209375,,,,,,,,,,,,,,0.0,,,
O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(-c2cnc3ccccc3n2)c1,CID2232040,,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
CN1C(=O)N(S(=O)(=O)c2ccc(F)c(F)c2F)C(=O)C1(C)C,CID2545610,,,,,0.0,,,,,,,,,,,,0.0
Cn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1CCc1ccccc1,CID5307858,0.0,,,,,,,,,,,,,,,0.0,
CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1,CID5307857,,,,0.0,,,,,,,,,,,,,
Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21,CID5307856,0.0,,,,,,,,,,,,,,,,
Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)OCCO2,CID1172201,,,,,,,,,0.0,,,,,,0.0,,
O=C(NCc1ccco1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID645494,,,,,,,,0.0,,,,,,0.0,,,
CC(C)c1nnc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)s1,CID645495,,0.0,,,,,,0.0,,,0.0,0.0,,,0.0,0.0,0.0
CC1CCCC(C)N1C(=O)CSc1nc2ncnc(N)c2[nH]1,CID645497,,0.0,0.0,0.0,,,,,0.0,,0.0,,,,,,
Cc1nc(CN2CCC/C2=N\C#N)n(-c2ccccc2)n1,CID759769,,0.0,,0.0,,,,0.0,,,,,,,,,
COC(=O)c1ccc(CO/N=C2\CCCc3nonc32)cc1,CID707234,,,,,,,,,,,,,,0.0,0.0,,
S=C(NCCc1ccccc1)NCC(c1ccco1)N1CCCCC1,CID4837030,,,,,,,,,,,,,,,0.0,,
CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21,CID648445,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
Cn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21,CID3240641,,,,,,0.0,,,,,,,,,,,
CC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1,CID2426136,0.0,0.0,,,,0.0,,0.0,0.0,,0.0,,,0.0,,,
CCn1ccnc1CN(C)Cc1nc(-c2cccc(Cl)c2)no1,CID16190611,,,,,,,,,,,,,,0.0,,,
Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnccn2)c(C)s1,CID16190616,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)NCc2ccccn2)oc2ccccc12,CID2225476,,0.0,,,0.0,,0.0,,,0.0,,0.0,,,,0.0,
O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1276726,,,,,0.0,,,,,0.0,0.0,,,,,0.0,0.0
CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1,CID3207182,,,,,,,,,0.0,0.0,0.0,,,,,,
N#Cc1c(-c2ccco2)[nH]c(SCc2ccc(F)cc2)nc1=O,CID974019,,0.0,,,0.0,,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,0.0
CS(=O)(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1,CID974018,,,,,,0.0,,,,0.0,0.0,,,,,,
CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,CID442549,,,,,0.0,,,,,,,,,,,0.0,
O=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1,CID3439709,,,,,,,,,,0.0,,,,,0.0,,
CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(C)c(-c2ccccc2)s1,CID2430915,,,,,,,,,,,,,,0.0,,,
C(#CCN1CCOCC1)COCCCOC(c1ccccc1)c1ccccc1,CID1928487,,,,,,,,,0.0,,,,,,,,
O=C(COc1ncnc2ccccc12)NCCc1ccccc1,CID2355404,,,,,,,,,,,,,,0.0,0.0,,
Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1,CID1246306,0.0,0.0,,,0.0,,,0.0,,,,,,,,0.0,
CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C,CID543159,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccccc1,CID2355400,,,,,0.0,0.0,,,,,0.0,,0.0,,,,0.0
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc[nH]c1=O,CID2355403,,,0.0,,,,,0.0,,,,,,0.0,,,
CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)C1CCCCC1,CID714738,,,0.0,0.0,,,,,,,0.0,,,,,,
Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1,CID2540773,,0.0,,,,,,,,0.0,,,,,,,
CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1,CID2118205,0.0,,,,,,,0.0,,,,,,,,,
CCOC(=O)C1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1,CID893664,,,,0.0,0.0,,,0.0,,,0.0,0.0,0.0,,,0.0,
COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,CID16188297,,,,,,,,,,,,,,0.0,,,
O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1,CID1211342,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1OCCNC(=O)c1ccccc1Sc1ccccc1C#N,CID2294893,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC,CID655276,,,,,,0.0,0.0,,,0.0,0.0,,,,,,0.0
CCOc1nc(NC2CCCCC2)nc(NC(C)(C)C)n1,CID783139,,,,,,,,,,,0.0,,,,,,
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCOCC1,CID2365878,,,0.0,,0.0,0.0,0.0,,0.0,,,,0.0,,,,
Cc1nn2c(c1-c1ccccc1)N=C(c1ccco1)CC2c1ccccc1,CID666158,0.0,,,,,,,,,,0.0,,,,0.0,,0.0
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cccs1,CID1363987,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3,CID662100,,,,,0.0,,,,0.0,,,,,,,0.0,
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCCCC3)c12,CID662109,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,,
O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,CID3222463,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1,CID993362,,,,,0.0,,,,,,,,,,,,0.0
O=C1C=CC(Br)=C/C1=C\NC1CCS(=O)(=O)C1,CID5389044,,,,,,,0.0,,,,,,,,,,
CCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O,CID2397719,,,,,,0.0,,,,,,,,,,,
O=C(CCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,CID1263333,,,,0.0,,,0.0,,,,,,,,,,0.0
O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,CID3222464,,,,,,,,,,,,,,,0.0,,
Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1,CID2083967,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccccc1Oc1ccccc1)c1cnccn1,CID862103,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,,,0.0
CCN1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1,CID2206450,,,,,0.0,,,,,,,,,,,,0.0
c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,CID1894824,,,,,,,,,,0.0,,,,,,,
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1,CID1297443,,,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,,,,0.0
Cc1c(C(=O)NCc2ccccc2)cnn1-c1ccccc1,CID850356,,,,,,,,,,,,0.0,,,,,
Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1,CID875563,,,,,,0.0,,,,,,0.0,,,0.0,,
O=C(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,CID2713421,,,,,,,,,0.0,,,,,,,,
CC1(C(=O)C2=NNCC2c2ccccc2)CO1,CID3735347,,,,,,,,,,,,,,,0.0,,
O=S1(=O)C=C(SCCN2CCCCC2)c2ccccc21,CID751563,,,0.0,,,0.0,0.0,,,0.0,,,0.0,,,,
Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1,CID935829,,,,,,,,,,0.0,0.0,0.0,,,0.0,,
Cc1oc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C,CID952729,,,0.0,0.0,,,,,,0.0,,,0.0,,,,
Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cs1,CID1245673,0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,,0.0,,,
CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1Cc1ccccc1,CID2159393,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,0.0
CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1,CID2159394,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,0.0,0.0
CC(C)SC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,CID5707974,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n2ncc(C(=O)NCc3cccnc3)c2n1,CID648212,,,0.0,,,,,,,,,0.0,,,,,
Cc1noc(C)c1C(=O)Nc1nnc(-c2ccccc2)s1,CID752839,0.0,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,0.0,0.0
CCn1c(CCn2ccnc2C)n[nH]c1=S,CID752838,,0.0,,0.0,,,,,,0.0,0.0,,0.0,,,,
O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccco1,CID840355,,,,,,,,,,,,,,,0.0,,
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)CC1,CID3226804,,,,,,,,,,,0.0,,,,,,
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncccn3)CC2)c1,CID1259713,,0.0,,,,,,0.0,,,,,,,,,0.0
COC(=O)c1ccc(CSc2cc(C)c3cc(C)cc(C)c3n2)o1,CID2404039,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)N2CCc3ccccc32)oc2c1C(=O)CC(C)(C)C2,CID972947,,,0.0,0.0,,,0.0,,,,,,0.0,,,,
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CID4583,,,,,,,,0.0,,,,,,,,,
COc1ccc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1,CID2940920,,,,,,,,,0.0,,,0.0,,,,,
CCOCCCNC(=O)c1cc(Sc2ccc(C)cc2)nc2ccccc12,CID3491964,,,,,,,,,,,,,,,0.0,,
c1ccc(CSc2nnc(Cc3ccccn3)o2)cc1,CID649565,0.0,,,0.0,0.0,,,,,0.0,,,0.0,,,0.0,
CCOC(=O)C1=C(C)NC(=O)NC1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12,CID649566,,,0.0,,,,0.0,,,,,0.0,,,,,
O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccno1)c1ccccc1,CID649560,0.0,0.0,,,,,,,,,,,,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID649561,,,,,0.0,,,,,0.0,0.0,,,,,0.0,
Cc1cccc2c(=O)oc(-c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)nc12,CID2936537,,,0.0,,,,,,,,,,,,,,
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1,CID2999757,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1,CID2999752,,,,,0.0,0.0,,0.0,,,,,,,0.0,,0.0
OC(c1cccs1)c1nccc2ccccc12,CID2999753,,,0.0,0.0,0.0,,,0.0,,,,,,,,,
CC1CN(C(=O)c2cn3ccccc3n2)CC(C)O1,CID2999750,,,,,,,,,,,0.0,,,,,,
N#C/C(=C1\CCCN1)c1ccc2ccccc2n1,CID2999751,,,0.0,,,,,,,,,0.0,,,,0.0,
COc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1,CID1557443,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)cc1,CID2224699,,,,,,,,0.0,,0.0,,,0.0,,,0.0,0.0
c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1,CID2199936,,0.0,0.0,,,,,0.0,0.0,,0.0,,0.0,0.0,,,
Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1,CID1471387,,,,,,,,,,,0.0,0.0,,,,,
COc1ccc(CN2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)c(OC)c1OC,CID3239263,,,,,,,,0.0,,,,,,,,,
CCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NCc1cccnc1,CID3239265,,,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0
CCC(Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1,CID3239268,0.0,,0.0,,0.0,,,,,,,,,,,,
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1,CID2288639,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1,CID651258,,,0.0,,,,,,,,,,,,,,
CCOC1OC(C(=O)N2CCN(C)CC2)=CC(C)C1CCCO,CID16197083,,,,,,,,,,,,,,,0.0,,
COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1,CID651254,,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.0,,,,0.0,0.0
O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CC1,CID651252,,,,,,,,0.0,,,0.0,,0.0,,,0.0,
CCOC1OC(C(=O)Nc2ccccc2)=CC(C)C1CCCO,CID16197080,,,,,,,,,,,,,,,0.0,,
S=c1nc(C2CCCCC2)[nH][nH]1,CID692347,,,0.0,,,,,,,,,,0.0,,,,0.0
O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,CID1984010,,,,,0.0,,0.0,,,,,,0.0,0.0,0.0,,
CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)N1CCOCC1,CID1243220,,,,,0.0,,,,,,0.0,,0.0,,,,
O=C(Cc1ccccc1)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,CID2204318,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C,CID2563677,,,,,,0.0,,,0.0,0.0,,,,,,,
O=C(COC(=O)CSCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1,CID2612967,,,,0.0,,,,,,,,,0.0,,,,0.0
CC1(C)N(O)C2=c3ccccc3=C(N=O)C2=[N+]([O-])C1(C)C,CID659409,,,,,,,0.0,0.0,,,,,0.0,,,,
CCOC(=O)C1CCN(/C=N/c2cc(C)on2)CC1,CID2345982,,0.0,,0.0,,,,,0.0,,,0.0,,,,,
CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(-c3ccco3)c2CO1,CID659403,0.0,0.0,,,,,,,0.0,0.0,0.0,,,,,,0.0
O=C1c2ccccc2-c2c1nc1c([n+]2[O-])CCCC1,CID659401,,,,0.0,,,,0.0,,,,,0.0,0.0,,,
O=C1OC2CCC1(c1ccccc1)C2,CID659404,,,,0.0,,,,,,,0.0,,,,0.0,,
Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,CID2336986,,,0.0,,0.0,,,,,,0.0,,,,,,
O=C(NCCCNC(=O)c1ccccn1)c1ccccn1,CID647219,,,0.0,0.0,,,0.0,,,,,,0.0,,,,
CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2,CID7285288,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(=O)cc(C)n1-c1ccccc1N1CCOCC1,CID977639,0.0,,0.0,,,,,,,0.0,,,0.0,,,,
Cc1cnn(C(=S)NCc2ccco2)c1,CID970953,,,0.0,0.0,,,,,,,0.0,,,,,0.0,
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1,CID3238519,0.0,,0.0,,,,,,,,0.0,,,,0.0,0.0,
Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1,CID942785,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
O=C(Cn1nnc(-c2ccccc2F)n1)Nc1cccc2ncccc12,CID654588,,0.0,,,,,,,,0.0,0.0,,,,,,
Cn1c(=O)c2c(nc(OC/C=C/c3ccccc3)n2C)n(C)c1=O,CID5740364,,,,0.0,,,,,,,,,,,,,0.0
CCOc1ccc(C(=O)NC2=C/C(=C3/Nc4ccccc4O3)C(=O)C=C2)cc1[N+](=O)[O-],CID5346091,,,,,,0.0,,,,,,,,,,,
CN1C(=O)c2cccc(NC(=O)C3CCCCC3)c2C1=O,CID3604482,,,,,0.0,0.0,,0.0,,,,,,,,,
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2,CID3237929,,,,,,,,,0.0,,,,,,,0.0,
O=C(Nn1cnnc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,CID2353728,,,,0.0,,,,,,,0.0,0.0,,,,,
Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1,CID943673,,0.0,,0.0,,,,,,,,,,,,0.0,
O=c1ccn(Cc2ccccc2)c(=O)n1Cc1ccccc1,CID698951,,,,,,,0.0,,,,0.0,,,,0.0,,
O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,CID1292590,,,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0,,,
O=C(CCCc1ccccc1)NCc1cn2ccsc2n1,CID5310396,,,,,,,,0.0,,,,0.0,0.0,,,,
COC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1264017,,,,,,,,,,,,,,,0.0,,
CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21,CID5309913,0.0,,,,,,,,,,,,,,,,
CCOC(=O)C1CCCN(c2c(N3CCN(c4ccccn4)CC3)c(=O)c2=O)C1,CID5309916,,,,,,,,,,0.0,0.0,,,,,,
O=C1CN2C(=c3ccccc3=N1)Nc1ccccc12,CID5377213,,,,,,,,0.0,,,,,0.0,,,,
CC1=C(C(N)=O)C(c2ccccn2)N2NC(c3ccccc3Cl)=NC2=N1,CID5308820,,,,,,,,,,,,,,,,0.0,
CC(CNCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,CID2938401,0.0,0.0,,,,,,,,,,0.0,0.0,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)NCCOCc1ccccc1,CID2939352,,,0.0,,,,,0.0,,0.0,,,,,0.0,,
CC1(C)CC(=O)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2C1,CID5226251,,,0.0,,,,,,,,0.0,,,,,0.0,
O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1,CID63994,,,0.0,,,,,,,,,,,,,0.0,0.0
Clc1ccccc1CN(Cc1ccccc1)c1ncnc2nc[nH]c12,CID657796,0.0,0.0,0.0,,,,,,,,,,0.0,,,,
Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1-n1ncnn1,CID847835,,0.0,,0.0,0.0,,,,,,,,,,,,
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1,CID2386323,,,,,,,,,,,,,,,0.0,,
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCCC1,CID3242048,,,,,,,,,,,,,,,,0.0,0.0
Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1,CID2308094,,,,,,,,,,,,,,,0.0,,
COCCCN1C(=O)/C(=C/c2c(NCC3CCCO3)nc3ccccn3c2=O)SC1=S,CID2891595,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccncc2)cc1,CID2891594,,,,,,0.0,,,,,,,,,,,
Cc1csc(N2CCc3ccccc32)n1,CID974879,,,,,,,,,,,,0.0,0.0,,,,
CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)c1cccs1,CID3186756,,,,,,,,,,,,,,0.0,,,
CC(C)COc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1,CID650932,,0.0,,0.0,,,,,,,0.0,,,,0.0,,
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cnc4ccccc4c3)n2)o1,CID650935,,,,,,,0.0,,,0.0,,,0.0,,,,
CC(C)(C)NC(=O)C(c1ccc(OCC(N)=O)cc1)N(C(=O)c1cccnc1)C1CC1,CID650934,,0.0,,,,,,,,,,,,,,,0.0
N#CC1=C(N)SC(N)=C(C#N)C1C1C=CCCC1,CID3689109,,,,,,,,,,0.0,,,,,,,
COc1ccccc1CCNC(=O)C1CCCO1,CID2970818,,,,,,,0.0,,,,,,0.0,,,0.0,0.0
Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)NCc2ccccc2)n(C)c1=O,CID1493366,,,,0.0,,,0.0,,,,,0.0,,,,,
O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2,CID3242044,0.0,,,0.0,0.0,,,,,,,,0.0,,,,0.0
O=C1C=CC(=C2NN=C(SCC3CCCCC3)O2)C=C1,CID5413110,,,,,,,,,,,,,,0.0,,,
O=C1C=c2ccccc2=C/C1=C1/NNC(=S)O1,CID5413115,,,,,,,,,,,,,0.0,,,,
CN(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1,CID3236222,,,0.0,,0.0,0.0,,,,,,0.0,,,,,0.0
CCOC(=O)C1=C(C)N=C2N=NNN2C1c1c[nH]c2ccccc12,CID5738251,,,0.0,,,,,,,,,,,,,,
Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1,CID2223155,,0.0,,,0.0,,,,0.0,,0.0,,0.0,,0.0,,
Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S,CID5348805,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccc(Cl)cc1)N/N=C1\CCCc2ccccc21,CID1079374,,,,,,0.0,,,,,,,,,,,
N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1,CID1266833,0.0,0.0,,,0.0,0.0,,,,0.0,,,0.0,,,,
O=C(CCn1c(=O)oc2ccccc21)NCCN1CCc2ccccc2C1,CID3244192,,,,0.0,0.0,,,0.0,,,,,,,,,
COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCC(C)CC3)c(=O)c2cc1OC,CID3244190,,,,,,,0.0,,,,,,,,,,0.0
Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cl,CID3244191,,0.0,,,,,0.0,,,,,,,,,0.0,0.0
Cc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1,CID3244198,0.0,,,0.0,0.0,,0.0,,,,,,,,,0.0,0.0
O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccccc1F,CID5310428,,,0.0,,,,,0.0,,,,,0.0,,,,
COc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(=O)[nH]2)cc1OC,CID2150002,,,0.0,,0.0,,,,,,,,0.0,,,,
Cc1ccc(OCCOCCn2ccnc2)c(Br)c1,CID2923447,0.0,,,,,,,,0.0,,,,,,0.0,0.0,0.0
Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(Cl)cc3)no2)cc1,CID1479609,,,,,,,,,,,,,,0.0,0.0,,
CCN(C(=O)CSc1ncn[nH]1)C1CCCCC1,CID2342823,,,,,,,,,,0.0,,,,,,,
O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1,CID2682441,,,,,0.0,,,,0.0,,,,,,,,
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21,CID1093438,,0.0,0.0,,,,,,0.0,,,,,,,,
CCSc1nnc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)s1,CID2701524,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1,CID1345914,,,,,,,,,,,,0.0,,,,,
O=NC1=C2NC3(CCCCC3)[N+]([O-])=C2CCC1,CID872669,,,,0.0,,,0.0,0.0,,,,,,,,0.0,
O=C(Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1)c1ccccc1,CID2960285,,,,,,,,,0.0,,,,,,,,
CC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC(=O)NCCc1ccccc1,CID2960289,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1,CID973269,,,0.0,0.0,,,,,0.0,,,,,,,0.0,
CC1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CC2CCCO2)CC1,CID645517,,,,,,,,,,0.0,,,,,,,
c1coc(CNc2c3c(nc4ncnn24)CCC3)c1,CID645518,,0.0,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,
CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1,CID4968758,,,,,,,,,,,,,,0.0,,,
COC(=O)CCc1c(C)c(C(=O)c2ccco2)c2ccccn12,CID2421577,,0.0,0.0,,,,,,0.0,,0.0,,,0.0,,,0.0
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)CCC2,CID2093008,,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,,,,
O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cc2ccccc2oc1=O,CID1583466,,,,,,0.0,,,,,,,,,,,
CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)C1,CID3235852,0.0,0.0,,,,,0.0,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,CID3235851,,,0.0,,,,,,,,,0.0,,,0.0,,
COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1OC,CID3235856,,,,,,,0.0,0.0,,,,,,,,,
Cc1nc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc2o1,CID893544,,0.0,,,,,,,,,,,,,,,
COc1ccc(-c2c/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1,CID1659194,,,,,,,,,,,,,,0.0,,,
N#Cc1ccc(COC(=O)c2ccc3c(=O)nc(CN4CCOCC4)[nH]c3c2)cc1,CID2535924,,,,,,,,0.0,,,0.0,0.0,,,,0.0,
CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1,CID2552802,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID3239020,,,0.0,,,,,0.0,,,,,,,,,0.0
COC(=O)C(C(=O)NCC1CCCO1)C1CCCCCC1,CID3246767,,,,,,,,0.0,,,,,,,,,
CCC1(C)Cc2c(c(=O)n(-c3ccccc3)c3ncnc(N)c23)CO1,CID3246766,,0.0,,,,,,0.0,,,,,,0.0,,,
CCOC(=O)c1cc(OC(=O)c2cccnc2)n(-c2ccccc2)n1,CID3246769,,0.0,,,,,,,,,,,0.0,,,,
CN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1,CID2970022,,,0.0,,0.0,,0.0,,,,0.0,,,,,,0.0
COC(=O)C(Cc1ccccc1)NC(=O)OC1C(=O)c2ccc(OC)cc2OC1c1ccc2c(c1)OCO2,CID9548166,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,CID668458,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NCc1ccco1,CID2087630,0.0,,,,,,,,0.0,,,0.0,,,,0.0,0.0
Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1,CID1367260,,,,,,,,,,,,0.0,,,,,
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Oc2ccccc2)c1,CID2918125,,,,,,,,0.0,,,,,,,,,
CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2,CID3421471,,,,,,,,,,,,,,0.0,,,
S=C(NCCc1ccc(Cl)cc1)NC1CC1,CID2034070,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccn1)NC1CCCCC1,CID99760,,,,,,,,,,,,0.0,,,,,
COC(=O)c1sccc1NC(=O)c1cccnc1,CID2169547,,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1,CID2947772,0.0,,0.0,0.0,,,,,,,,,,,,,0.0
O=C1CC(C(=O)NC2CCCCC2)C(c2ccccc2)O1,CID2947775,,,,,,,0.0,,,,,,,,,,0.0
CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1,CID646159,,,0.0,0.0,,,,0.0,,0.0,0.0,,0.0,,,0.0,0.0
Cc1cn2c(-c3ccncc3)nnc2s1,CID661552,,,,,,,,,,,,,,,,,0.0
CN(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)C1CCCCC1,CID2960709,,,,,,0.0,,,,,,0.0,,,,,
Brc1c(OCCOCCn2cncn2)ccc2ccccc12,CID2199831,0.0,,,,,,,,0.0,,,,,,0.0,0.0,0.0
O=C(c1ccco1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,CID646155,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2C)cc1,CID1895635,,,,,,,,,,,,,,0.0,,,
O=c1[nH]c2ccccc2c2nc3ccccn3c12,CID616556,,0.0,,0.0,,,,,,,,,,,,,
O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCCCCC1,CID1429145,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,,0.0,0.0
O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,CID2082918,,,,,,,,,,,,,,0.0,,,
O=C(N1CCCCCC1)N1CCN(C(=O)N2CCCCC2)CC1,CID2236463,,,0.0,,,,,0.0,,,0.0,,0.0,,,,
COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1,CID1287749,,,,,,0.0,,,,,,,,,,,
O=c1c2ccccc2nnn1CSc1nnc2ccccn12,CID2622858,,,,0.0,0.0,,,,,,0.0,,,,,0.0,
C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1,CID742320,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,CID3243629,,,,,,,,0.0,,,,0.0,,,,,0.0
Cc1cc(N2CCCc3ccccc32)n2ncnc2n1,CID2037351,,0.0,,0.0,,,,,,,,,,,,,
Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,CID2983450,,,,,,,,,,,,,,,0.0,,
CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,CID11958686,,,,,,0.0,,,,,,,,,,,
CN1/C(=C\C(=O)c2oc3ccccc3c2N)C(C)(C)c2ccccc21,CID2456996,,,,,,,,,,,,,,0.0,,,
O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCCCC1,CID695113,,,,,,,,,,,,,,,0.0,,
CCN1CCCC1CNC(=O)COc1cc(=O)n(C)c2ccccc12,CID3242380,,,,,0.0,,,,,,,,,,,,
CN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1,CID200367,,,,,,,,,,,,,,,0.0,,
N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2o1,CID6065961,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ncn[nH]1)Nc1ccnc2ccccc12,CID940945,,,,,,,,,,0.0,,,,,,,
O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1,CID2080513,,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,CID649844,0.0,,,,0.0,,,,,,,0.0,,,,,
O/N=C1\CCCCc2ccccc21,CID270590,,,,,,,,,0.0,,,,,,,,
Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1,CID1175901,,,,,,0.0,,,,,,,,,0.0,,
CCc1nnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)s1,CID2142785,,0.0,0.0,,0.0,,,,,,0.0,,0.0,,,,
S=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,CID1298001,,,,,,,,,,,0.0,0.0,,,,,
Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,CID1298000,,,,,,0.0,,,,,,,,,,,
O=C(c1ccco1)N1CCN(C2CCCC2)CC1,CID717345,,,,,,,,0.0,,,,,,,0.0,,
O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1,CID1310369,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1,CID2998296,,,,0.0,0.0,,0.0,,,,,0.0,,,,0.0,0.0
CCOC(=O)c1ccoc1CSCc1ccc(C(=O)OC)o1,CID2079329,,,,,,,,,,0.0,,,,0.0,,0.0,
O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1)C1CC1,CID2192973,,0.0,,,,,0.0,,,,,,,,,0.0,
N#C/C(=C\c1ccccc1)C(=O)NC(=O)Oc1ccccc1,CID5949233,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,CID1246808,0.0,0.0,,,,,,,,,,0.0,,,,,
O=C(N1CCOCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2,CID2953751,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c(S(=O)(=O)NCCC2CCCN2C)c(C)c1,CID2998328,,,,,,,,0.0,,,,0.0,,,,,
COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1,CID2998325,0.0,,,,0.0,0.0,,0.0,,,,,,,,0.0,
O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCc2ccccc21,CID2998327,,,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,,,
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)N1CCc2ccccc2C1,CID2998320,0.0,,,0.0,,,0.0,,0.0,,0.0,,,,,,
COc1ccc(C)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,CID2998321,,,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,
Cc1ccc(CN2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)CC2=O)cc1,CID2998323,,,,,,,,0.0,,,,,,,,0.0,
C=C1C(C(=O)N2CCN(C)CC2)C1C(=O)N1CCN(C)CC1,CID2999099,,,0.0,0.0,,,,,,,,,0.0,,,,
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2CCCO2)c1,CID2999098,,,0.0,,,,0.0,0.0,,0.0,,,,,,0.0,
COc1cc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc(OC)c1OC,CID2999091,,,,,,,,,0.0,0.0,,,,,,,
N#C/C(=C1\CCCN1)c1nc(=O)c2ccccc2[nH]1,CID2999092,,0.0,,,,,0.0,0.0,,,,0.0,,0.0,,0.0,
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC,CID1325894,,,,,,,,,,,0.0,,,,,,
Cc1ccc(Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,CID644933,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0
CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1,CID644939,,,0.0,0.0,,,,,,,,0.0,,,,,
Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1,CID657904,0.0,,0.0,,,0.0,0.0,,,,,,,,,0.0,0.0
CCC(=O)N1C(C(=O)N2CCCC2)CSC1c1ccc(OC)cc1,CID4057143,,,,,,,,0.0,,,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCS1,CID657903,,,0.0,0.0,,,,,,,,,0.0,,0.0,,
CN1CCN(C(=O)CSc2nc(-c3ccncc3)ccc2C#N)CC1,CID657902,,,0.0,,,,,,,,,,,,,,
O=C(NCc1cccs1)c1cnn2cccnc12,CID1253427,,0.0,,0.0,,,0.0,,,0.0,,,,,,,
Fc1ccc(C(c2nnnn2CCc2ccccc2)N2CCCc3ccccc32)cc1,CID3213453,,,,,,,,,,,,,,0.0,,,
COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1,CID3232425,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)c1ccccc1,CID2527671,,,,,,,,,,,,,,,0.0,,
CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,CID3542,,,,1.0,,,,,,,,,,,,,
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID652086,,,,,,,,0.0,,0.0,,,0.0,,0.0,0.0,
CCC(=O)N1Cc2ccccc2-c2ccccc2C1=O,CID659284,,,,,,,,,,,,,,,,0.0,
FC(F)(F)C12CC(c3ccccc3)=NCCN1CCN2,CID659281,,,,,,,0.0,,0.0,,,,,,,,0.0
Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12,CID1247770,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1,CID1247773,0.0,,0.0,,,,0.0,0.0,,,,0.0,,,,,
Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1,CID651198,,,,0.0,,0.0,,,,0.0,,,,,,,
COc1cc(S(=O)(=O)N(Cc2ccco2)C2CCCC2)ccc1-n1cnnn1,CID649068,0.0,,,,,,,0.0,,,,,,,,0.0,
O=C1OC(NC(=O)c2ccccc2)C(n2cc(CO)nn2)=C1Cl,CID651191,0.0,,,,,,,,,,,,0.0,,,,
Nc1ccc(C(=O)OCc2nc3ccccc3[nH]2)cc1,CID649066,0.0,0.0,,0.0,,,0.0,0.0,,,,0.0,0.0,,,0.0,
Cc1cccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C)c1C,CID649061,,,,,,0.0,,0.0,,,,,,,,0.0,0.0
Cn1nnc(C(O)CN2CCOCC2)n1,CID649063,,0.0,,,,,,,,0.0,,,,,,0.0,
N#C/C(C(=O)c1ccccc1)=C1/CCCN1,CID746630,,,,,,0.0,0.0,0.0,,,,0.0,,,,,
Cc1sc2ncnc(NCCCn3ccnc3)c2c1C,CID572638,,,,0.0,,,,,,,,,0.0,,,,
CC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N,CID653970,,,,,0.0,,,,,,,,,,,0.0,
COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,CID653972,,,0.0,,,,,,,,,,,,,,
Cn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O,CID653973,,,,0.0,0.0,,,,,,0.0,,,,0.0,,
CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1,CID653976,,,,,,,,,,0.0,,,0.0,,,,
COc1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1,CID4613971,0.0,0.0,0.0,,,,,,,0.0,,,0.0,,,,
CCN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1,CID4877436,,,,,,,,,,,,,,,0.0,,
Cc1cc(-c2nnc(SCC(=O)N3C(C)CCCC3C)o2)no1,CID652626,,,,,,,0.0,,,0.0,,,,,,,
CCOC(=O)c1sc(NC(=O)C(CC)Sc2nccn2C)nc1C,CID2915369,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,,,,,0.0
CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C,CID2950653,,0.0,,,,,0.0,0.0,,,0.0,,0.0,,,,
CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2,CID4884507,,,,,,,,,,,0.0,,,,,,
Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1,CID655530,,,,,,,0.0,,,,,,,,,,
O=C(C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1)N1CCCCC1,CID2915578,,,0.0,0.0,,,0.0,,,,,,,,,,
Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O,CID1939378,,0.0,,0.0,,,,0.0,,,,0.0,0.0,,,,
O=C(NC1CCCCC1)N1CCN(CCc2ccccc2)CC1,CID1246026,0.0,,,,,,,,,,,,,,,,
COc1ccc(CCC(=O)N2CCN(C3CCCCC3)CC2)cc1,CID1246024,0.0,,,,,,,0.0,,,0.0,0.0,,,,,
O=C1c2ccccc2C(=O)N1CCCCSc1nnc2ccccn12,CID2383751,0.0,0.0,,,,,,0.0,0.0,,0.0,0.0,0.0,,,0.0,
N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,CID2220151,0.0,,,0.0,,,0.0,,,,0.0,0.0,0.0,,0.0,,
Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1,CID2220154,,,,0.0,,,,,,0.0,,,,0.0,0.0,,
O=C1NCN(c2ccccc2)C12CCN(c1nnnn1-c1ccccc1)CC2,CID648582,,,,,,,,,,0.0,,,,,,,
O=C(NC(C(=O)c1ccccc1)n1ccc(=O)[nH]c1=O)c1ccccc1,CID648586,,,0.0,0.0,,,,,,,,,,,,,0.0
c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2,CID727030,,,,,,,,0.0,,,,,,,,,
O=c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH]1,CID2118091,0.0,,,,0.0,,,,,0.0,0.0,,0.0,0.0,,,
COc1ccc(Cc2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,CID1868505,,,,,,,,,,,,,,0.0,,,
CN(CCNC(=O)Cn1c(=O)sc2ccccc21)Cc1ccccc1,CID5307429,,,0.0,,,,0.0,0.0,,0.0,,,,,,,
O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCC(=O)N1C1CCCC1,CID5307425,,,,,,,0.0,,,,,,,,,,0.0
CC1=C(C(=O)NCc2ccccn2)C2(CCC(C)CC2)OC1=O,CID5307423,,,0.0,,,,,,,,,0.0,,,,,
O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3238492,,,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,
Cc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1,CID3238496,,0.0,,,,,,,,,0.0,,,,,0.0,0.0
Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)c2c1,CID654662,,,,,,,0.0,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CC(=NO)C2)cc1,CID654667,,,,,,,,0.0,,0.0,0.0,,0.0,,,,
COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)o2)cc1,CID654666,0.0,0.0,0.0,,0.0,,0.0,,,0.0,,,0.0,0.0,,,0.0
CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1,CID3738927,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccncc1,CID1544957,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)C2CCN(CC(=O)NC3CCCCC3)CC2)cc1,CID651461,,,0.0,,,,,,,,,0.0,0.0,,,,
CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,CID2980811,,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccncc1,CID3245718,,,,,,,,0.0,,,,,,,,,0.0
Cn1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n(C)c3ccccc3c21,CID5309031,,,,,,0.0,,0.0,,0.0,,,,,,,
COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC,CID5309030,,,,,,,,0.0,,,,,,,,,
CC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1,CID2954907,,,,,0.0,,,,,,,,,,,,
Cc1ccc(SCc2[nH]nc3c2C(C(C)C)C(C#N)=C(N)O3)cc1,CID2961877,,,,,,,,,,,0.0,,,,,,
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccco3)ccc21,CID2092263,0.0,0.0,,,,,0.0,,,,0.0,,,,,,
Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2,CID3243191,,,,,,,,,,,,,0.0,,,,
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1,CID3243190,,,,,,0.0,,0.0,,,,,,,,,
Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3C)c2C)c1,CID987763,,,,,,,,,,,,0.0,,,,,
Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cn1,CID651949,,0.0,,,,,,,,,,,,,,,
Cc1occc1-c1nnc(SCC(=O)N2CCc3ccccc32)o1,CID651948,0.0,0.0,,,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,
N#CC1=C(N)N=C(SCc2ccccc2)C(C(N)=O)C12CCCCC2,CID2958629,,,,,,,,,,,,,,,,0.0,
OCC1(CO)COC2(CCCC2)N1,CID266964,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)coc2c1,CID2081465,,0.0,,,,,,,0.0,,,,0.0,,,0.0,0.0
OCCC1CN(Cc2cccc3nonc23)CCN1C1CCCCC1,CID16189114,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C,CID2121288,0.0,,0.0,,,,,0.0,0.0,,,,0.0,0.0,0.0,,
COc1cc(NC(=O)CSc2nnnn2Cc2ccc3c(c2)OCO3)cc(OC)c1,CID1463420,,,,,,0.0,,,,,,,,,,,
CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCc2ccccc2)N1,CID2835608,0.0,,,0.0,,,,0.0,,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1,CID3243739,,,,,,,,,0.0,,,,,,,0.0,0.0
CCc1nn2c(=O)cc(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)nc2s1,CID3243738,,,,,0.0,,,,0.0,,,,,,,,
c1c2c(cc3sc(N4CCCCC4)nc13)OCO2,CID3243735,,,0.0,,,0.0,0.0,,,,,,,,,0.0,0.0
Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,CID3242064,,,,,,,,,0.0,,,,,,,,
Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1,CID1715236,,,,,,,,,,,,,,0.0,,,
O=C1N(Cc2ccccc2)CCCC12CCCN(Cc1ccccc1)C2=O,CID1043268,0.0,,,,,,,,0.0,,,0.0,,,,,
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCC4(CC3)OCCO4)c12,CID662376,,,0.0,,,,,,0.0,,,,,,,,
O=C(OCCCN1CCCC1)C1(c2ccccc2)CCCC1,CID662372,0.0,,0.0,,,,,,,,0.0,0.0,,,,,
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCOCC1,CID1071837,,,,,,,,,,,,,0.0,,,0.0,0.0
O=C(NCCc1ccncc1)C12CC3CC(CC(C3)C1)C2,CID2966585,,,,,,,,,,0.0,,0.0,,,,,
O=C(Nn1cnnc1)c1ccccc1CCc1ccccc1,CID1254226,,0.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,,,
Cc1ccc2c(c1)c1c(n2CC2COC(C)(C)O2)C(=O)CCC1,CID2839057,,,,,,,,,,,,0.0,0.0,,0.0,,
COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12,CID2120155,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,CID707608,,0.0,0.0,,,0.0,0.0,,,,,,0.0,,,,
Cc1cc(=O)oc(C)c1C(=O)NCCCN1C(C)CCCC1C,CID3242067,,,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0
Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1,CID2091642,0.0,0.0,,,,0.0,,,,,,0.0,0.0,,,,0.0
O=C(OCc1ccccc1F)c1ccc2c(c1)OCCO2,CID2432116,,,,,,,,,,,0.0,,,,,,
CC1=C(C(=O)OC2CCCCCCC2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1,CID9550901,,,,,,,,,,,0.0,,,,,,
COc1ccc(C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2)cc1,CID1453033,,,,,,,,,,,,,,,0.0,,
CC1CCCN(S(=O)(=O)c2ccc(N(C(=O)c3cnccn3)C(C(=O)NC3CCCCC3)c3cccs3)cc2)C1,CID3173737,,,,,,,,,,,,,,0.0,,,
NC1CCCCC1N/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O,CID5389903,,,0.0,,,,,,,0.0,,,0.0,,,,
Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)CSc3ncccn3)c2C)c1,CID1124191,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,CID2417658,0.0,,,0.0,,,,,,0.0,,,,,,,
O=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1,CID3237821,,0.0,,0.0,,,,,,,,,,,,,
CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,CID9550310,,,,,,,,,,,0.0,,,,0.0,,
c1cc(CNC2=NCCCCC2)ccn1,CID2123585,,0.0,,0.0,,,0.0,0.0,,,,0.0,0.0,,,,
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1,CID2972528,0.0,0.0,0.0,0.0,0.0,,,,,,,,,,,,
c1cc(-n2cnnn2)ccc1NC1=NCCC1,CID2123581,,0.0,,0.0,,,0.0,,,0.0,,,,,,,
CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C(=O)O2)cc1,CID2264952,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCOCC1,CID4350501,,0.0,,,,,,,,,,,,,,0.0,
CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1,CID1540508,,0.0,0.0,,,,,,,,,,0.0,,,,0.0
O=C1CCCCCN1C(=O)c1ccc(C(=O)N2CCCCCC2=O)cc1,CID75879,,,,,,,0.0,,0.0,0.0,,,,0.0,,,
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1,CID2788605,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1-c1ccccc1)c1cnccn1,CID421162,,0.0,,,,0.0,0.0,,,,0.0,0.0,0.0,,,,
O=C(O)c1cc2ccc3ccccc3c2oc1=O,CID271640,,,,,,,,,0.0,,,,,,,,
Cc1ccc2c(c1)N(CCCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2,CID3252879,,,,0.0,,,,,,,,,,,,,
NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1,CID4965789,,,,,,,,,,0.0,,,,,,,
O=C(c1cccnc1)N(Cc1ccccc1)c1ccccc1,CID1245223,0.0,,,,,,0.0,,,,,,,,,,
Cc1cc(C(F)F)n2ncc(C(=O)NC3CCCCCC3)c2n1,CID969631,,0.0,,0.0,0.0,,,,,,,0.0,,,,,
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1,CID1244790,,,,,0.0,,,,,,,,,,,,
Nc1ncnc2c1ncn2CCN1CCOCC1,CID916394,,0.0,,,,,0.0,,,,,,,,,,
Cc1cc2nnc(SCC(=O)NCC3CCCO3)n2c2ccccc12,CID4114707,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)C2CCCC2)n(-c2nc3ccccc3[nH]2)n1,CID3958676,,,,,,0.0,,,,,0.0,,,,,,
Cc1cc(=O)n2c(sc3ccccc32)c1C#N,CID2426511,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)n2c(ccc3ccccc32)c1C#N,CID2426510,,0.0,0.0,,,,,,,,,,,,,0.0,
Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N,CID2426514,,0.0,,,,0.0,0.0,,,,0.0,,,,,0.0,0.0
Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCCCC2)cc1,CID2928823,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=S)NC2CCCCC2)cn1,CID2349799,,,,,,,,,,,,,,0.0,0.0,,
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1,CID718321,,,,,,,,,0.0,,0.0,,,0.0,,,
COc1ccc(-c2cc(C(=O)O)c3c(C)nn(-c4ccccn4)c3n2)cc1,CID2088728,,,,,,0.0,,,,,,0.0,,,0.0,,
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1,CID3740458,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CN1C(=O)C(O)(C2CCc3ccccc3C2=O)c2ccccc21,CID2977643,,,,0.0,,,0.0,,,,,,,,,,
O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2,CID2306641,,,,,,,,,,,,0.0,,,,,
CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1nc(=O)c2ccccc2[nH]1,CID2087772,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NC1CCCC1,CID2344675,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC1CC1,CID2344677,,,,,,,,,,,,,,0.0,,,
COc1ccc(C2=C/C(=C\c3c(OC)ccc4ccccc34)C(=O)O2)c(OC)c1,CID1737563,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)O/N=C2\CCCc3occc32)cc1,CID3296027,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c(C)s1,CID2946328,,,,,0.0,,,,,,,,,,,,
Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1,CID2620950,0.0,,0.0,,,,,0.0,,0.0,,,0.0,,,,0.0
Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12,CID1304080,,,0.0,,,,0.0,,,,,,0.0,,,0.0,
NC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3,CID665843,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,,,
O=C(CCCSc1nc2ccccc2[nH]1)NC1=NCCS1,CID2088495,,,,,0.0,0.0,0.0,,0.0,,,,,,,,
CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C,CID666390,,,0.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,,,0.0,
CCCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,CID666393,,,,,,,,,,0.0,0.0,,,,,0.0,
c1cncc(-c2nn3cnnc3s2)c1,CID666397,,,,0.0,,,,,,,,,0.0,,,,
CN(Cc1cn(C)nc1-c1cccc(Cl)c1)CC1CCCCO1,CID16190230,,,,,,,,,,,,,,0.0,,,
O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccncc1,CID3639126,,,,,,,,,,,,,,0.0,,,
CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1,CID2971894,,,,,0.0,,0.0,,0.0,,,,,,,,
Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccs3)ccc21,CID1250200,0.0,,0.0,,,,,,,,,,0.0,,,0.0,
Cc1ccccc1CC1SC(N/N=C/c2ccco2)=NC1=O,CID9585626,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1)NC1CCCCC1,CID4121863,,,,,,,,,,,,,,0.0,,,
O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2ccccc2s1,CID653602,,0.0,0.0,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,
O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1,CID1082908,0.0,,,0.0,,,,0.0,0.0,,,,0.0,0.0,,,
Cc1ccc(S(=O)(=O)N(CCCO)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1,CID12005900,,,,,,,,,,,,,,,0.0,,
O=C(Cn1nnc2ccccc2c1=O)NCc1ccco1,CID2112828,,0.0,0.0,,,0.0,,,,0.0,,,,,,,
Cc1nnc2sc(-c3cc4ccccc4o3)nn12,CID666537,,,0.0,0.0,,,0.0,,,,0.0,,,,,0.0,
COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C,CID2948147,,,,,,,0.0,,,,,,,,,,
Brc1ccc(-c2noc(COc3ccc4ccccc4c3)n2)o1,CID1520654,,,,,,,,,0.0,,0.0,,,,,,
CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C,CID1520657,,,,0.0,0.0,,0.0,0.0,,,,,,,,,0.0
O=C(COc1ncnc2ccccc12)NCC1CCCO1,CID5064245,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CID2214554,,,,,,,,,,,0.0,,,,,,
O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2,CID3239838,,,,,,,,,,,,,,,,0.0,
CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)s2)CC1,CID16187535,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CNC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1,CID3242492,,,,,,,,,0.0,,,,,,,,
CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)Nc1c(C)cccc1C,CID1251558,,0.0,,0.0,0.0,,,,,,,,,,,0.0,
O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CCN(c2ccccn2)CC1,CID2997699,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1,CID3238068,,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,0.0
CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1,CID2369071,,,,,0.0,,0.0,,,0.0,,,,,0.0,,
O=C(CN1C(=O)CSC1=O)c1ccccc1,CID652953,,,,,,,,,,,,0.0,,0.0,,,
O=C1C=CC(=C2NNC(=S)N2Cc2ccccc2)C=C1,CID5408252,,,,,,,,,,,,,,,,,0.0
O=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21,CID733980,,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0,0.0,,0.0,0.0
CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C,CID2951054,,,,,,,,,,,,,,,,0.0,
O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1ccccc1,CID3210624,,,,,,,,,,0.0,0.0,0.0,,,,,
O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,CID3852093,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21,CID1440402,,,,,,,,,,,,,,,0.0,,
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cccs1,CID2450658,,,,,,,,,,,,,,0.0,,,
Cn1nnnc1Sc1nc(-c2cccnc2)nc2ccccc12,CID2539948,,0.0,,,0.0,,,,,0.0,0.0,,0.0,,,,
CC(=O)c1ccc(N2CCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)cc1,CID2400407,,,,,,,,,,,,,,0.0,,,
CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,CID4156921,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1,CID727588,,,,,,,,,,,,,,0.0,,,
O=C1C=Cc2ccccc2/C1=C/NC12CN3CCN(CN(C3)C1)C2,CID5389004,,0.0,,,,,,,,,,,,,,,
Cc1c(/N=C/C=C/c2ccccc2)cnn1C,CID5389005,,,0.0,,,0.0,,,,,,,,,,,
COC1=CC(=O)/C(=C2/NNC=C2c2ccc3c(c2)OCCO3)C=C1,CID5389002,,,,,,,,0.0,,,,,,,,,
CC(C)C1Oc2ccccc2N(CC(=O)N(Cc2ccccn2)C2CC2)C1=O,CID3225002,,,,,,,,,0.0,0.0,,,,,,,
c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4,CID663855,,0.0,,,,,,,,,,,0.0,,,,
O=C(c1ccncc1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,CID663857,0.0,,,,,,,,0.0,,,,,,,0.0,
CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(=O)[nH]c21,CID663851,,0.0,,,,,0.0,0.0,,0.0,,,,,,,
O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc(F)cc2)CC1,CID1326252,,,,,,0.0,,,,,,,,,,,
O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccccc1,CID2138927,,,,,,,,,0.0,,,,,,,,
O=C(O)CNC1=NC2(CCCC2)Cc2ccccc21,CID3152401,,,,,,0.0,,,,,,0.0,,,0.0,,
O=S(=O)(N1CCOCC1)n1c(Cc2ccccc2)nc2ccccc21,CID1094980,0.0,0.0,,,0.0,,,0.0,,,,,0.0,,,,
CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1,CID1248113,,,0.0,,,,,0.0,,0.0,,,0.0,1.0,,,0.0
COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1,CID4016399,,,,,,,,,,,0.0,,,,,,
O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCCC1,CID2233874,,,,,,,,,,,0.0,0.0,,0.0,,,
O=C(/C=C/Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1,CID2196420,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccc2)cc1,CID1992652,,,,,,,,,0.0,,0.0,0.0,,,,,
COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)N1CCCC1,CID1295468,0.0,0.0,,,,,,0.0,,0.0,,,0.0,0.0,,0.0,
Cc1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C,CID1208521,,,0.0,,,,,0.0,,,,0.0,,,,,0.0
Cc1cc(C)n(-c2nc(C)nc3c2cnn3-c2ccccc2)n1,CID732207,,,,,,,,,,,0.0,0.0,,,,,
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1,CID665458,0.0,0.0,,0.0,0.0,,,,,,0.0,,0.0,,0.0,,
O=C1CCc2nc3sc4c(c3c(=O)n2N1)CCCC4,CID3238916,,0.0,,,,,,,,,,,0.0,,,,
CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1,CID3238919,,,0.0,,,0.0,,,,,,,,,,,
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(N2CCOCC2)n1,CID1479479,,,,,,0.0,,,,,,,,,,,
COc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC,CID1270414,,0.0,,0.0,,,,,0.0,,,,,,,,0.0
Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1C,CID3136544,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCC1,CID648676,,,,,,0.0,0.0,0.0,,,,0.0,,,,,0.0
CC(=O)NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21,CID648679,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1,CID648678,,,,0.0,0.0,,,,,,0.0,,0.0,,,,
O=c1nc(N2CCOCC2)[nH]c2ncn(Cc3ccccc3)c12,CID747422,,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,,
O=C(O)CN1CCC/C1=N\c1ccccc1,CID3021821,,,,,,,,,0.0,,,,,,,,
CC1(C)C(C(=O)NCc2ccco2)C1(C)C,CID652125,,,,0.0,,,0.0,,0.0,0.0,,,,,,,
Cc1sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c2c1C,CID733158,,,,,,,,,0.0,0.0,0.0,,,,,,
CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,CID978304,,,0.0,,,,,,,,,,,,,,
O=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1,CID1488502,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,CID3243843,,,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC,CID3243842,,,,,,,,0.0,,,,,,,,,
O=C(O)CSc1c2c(nc3cc(C(=O)N4CCOCC4)ccc13)CCCC2,CID3243846,,,,,,0.0,,,,,,0.0,,,,0.0,
Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1,CID2539116,,,,,,,,,,,,,,0.0,,,
Cn1cc(CN2CCN(Cc3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1,CID16191513,,,,,,,,,,,,,,,0.0,,
CCCCn1c(=O)n(CC(=O)Nc2c(CC)cccc2CC)c(=O)c2c1nc(CO)n2CCC,CID2999459,,,,,,0.0,,,,0.0,,0.0,,,,,
CC(C)CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O,CID2965911,,0.0,,,0.0,,0.0,0.0,0.0,,,,,,,,
O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2,CID2965910,,,,,,,,,,,0.0,,,,,,0.0
COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1,CID11835237,,,,,,,,,,,,,,,0.0,,
Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2,CID5332432,,,,,,0.0,,,,,,,,,,,
O=C(CSc1cc(Cl)ccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F,CID2560700,,,,,,,,,,,,,,0.0,,,
CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S,CID1491613,,,,0.0,,,,0.0,,,0.0,,,,,,0.0
O=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1,CID673795,,,,,,0.0,,,,,,,,,,,
O=C(NCCNC(=O)c1cccs1)c1ccco1,CID645943,,,0.0,,0.0,,,,,,,,0.0,,,,
Cc1nc(SCC(=O)N2CCC(C(N)=O)CC2)n[nH]1,CID645940,,0.0,,0.0,,,,,,0.0,,,,,,,
S=C(c1ccc2c(c1)OCO2)N1CCCC1,CID974540,,0.0,,,0.0,,0.0,,,0.0,,,,,0.0,,
Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccnc3)cc2)c1C,CID2175955,,,0.0,0.0,,,,,,,,,,,,,0.0
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1,CID1022018,,,,,,0.0,,,,,0.0,,,,,,
CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1,CID3237865,,,,,0.0,,,,,,,,,,,,0.0
O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1,CID1041177,0.0,0.0,,0.0,,0.0,,,,,,0.0,0.0,,,,0.0
Cc1nc2ncnn2c(C)c1CCC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,CID3237862,,,0.0,,,,,,,,,,,,,,
O=C(CCSCCc1ccccn1)Nc1ccccn1,CID3237869,,0.0,,,,0.0,0.0,,,0.0,,,0.0,,,,
N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2,CID658196,,,,0.0,0.0,0.0,,,,0.0,0.0,,,,,,
CC1(C)Cc2c(sc3nc(SCC#N)n(C4CCCCC4)c(=O)c23)CO1,CID658195,0.0,,,,,,,,,0.0,0.0,,,,,,
CC1(C)CC(N(Cc2ccco2)C(=O)Cc2ccccc2)CCO1,CID658194,0.0,,0.0,,,,0.0,0.0,0.0,,,,,,,,0.0
O=C1CC(C(=O)N2CCOCC2)C2(CCCC2)O1,CID2954346,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCc2cccnc2)cc1,CID2891999,,,,,,0.0,,,,,,,,,,,
O=C1C2=C(SCCS2)C(=O)N1CCCO,CID2227556,,,,0.0,,0.0,,,,,,,,,,,
COc1ccccc1/C=N/NC(=O)C(NC(=O)c1ccccc1)=C(C)C,CID3123404,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1CCCn1ccnc1,CID1366509,,,0.0,,,,,,0.0,,,,,,,,
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1,CID661776,,,,,,,,,,,,,,,,0.0,
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccccc3F)nc2c1,CID5346255,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1,CID5346253,,,,,,0.0,,,,,,,,,,,
O=C(/C=C/c1ccc(F)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,CID5349544,,,,,,0.0,,,,,,,,,,,
Cc1ccc(COC(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1,CID2382545,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C,CID2535551,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C,CID2064335,,,,,0.0,,,,,,,,,,,,
CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12,CID1095869,0.0,0.0,,,0.0,,,,,,,,0.0,,,0.0,
CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1,CID3703459,0.0,,,,0.0,,,,,,,,,,1.0,,
O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1Cl)OCCO3,CID1165821,,,,,,,,,0.0,,,0.0,,,,,
O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1,CID2979135,,0.0,0.0,,,,,,0.0,,,,,,,,
CN1C(=O)CSc2ccc(NC(=O)N3CCC(N4CCCCC4)CC3)cc21,CID3241667,0.0,,,,,,0.0,,,,,,,,,,0.0
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3,CID661761,,,,,,0.0,0.0,0.0,,,,0.0,,,,,
c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1,CID661762,,0.0,,,,,,,,,,,,,,,0.0
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2,CID661763,0.0,,,,0.0,,,0.0,,,0.0,,,,,0.0,
CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1,CID661766,0.0,,0.0,,,,,0.0,,,,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CCCCC2)cc1,CID3243019,,,0.0,,,,,,,0.0,,,,,,0.0,
CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,CID3243017,0.0,0.0,,,,,,0.0,,,,,,,,,
O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1,CID3243014,,0.0,,,0.0,0.0,0.0,,0.0,0.0,,,,,,,
CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,CID3243015,,,,,,,,,,,,,,,,,0.0
CCn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O,CID3243010,,,,,,,,0.0,,,,,,,,,
COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc2c(c1)OCO2,CID2938824,,,,,,,,,,0.0,,,,,,,
O=C(NC1CCCCC1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,CID9551312,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1,CID3243052,0.0,,0.0,0.0,,,,,,,,,,,,,0.0
O=S1(=O)CC(N2CCOCC2)C(N2CCOCC2)C1,CID661770,,,,,,,,,,,,,,,,0.0,
CC1=C(C(N)=O)C(c2cccc(OCc3ccccc3)c2)N2NN=NC2=N1,CID5771457,,0.0,,,,,,,,,,,,,,,
O=C(COC(=O)c1ccccn1)NCCCc1ccccc1,CID2366016,,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,
Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1,CID1043143,,,,,,0.0,,,,,,,,0.0,0.0,,
CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1,CID662233,0.0,,,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccn2)CC1)CC3,CID662231,,0.0,0.0,,,,,,,,,,,,,,
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2,CID662230,0.0,0.0,0.0,0.0,,0.0,,,,,,,0.0,,,,
COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC(=O)N3C3OC(=O)c4ccccc43)CC2)cc1,CID662234,,,,,,,,,,,,0.0,,,,,
OC(C#Cc1ccccn1)c1cccs1,CID3236706,,,0.0,0.0,0.0,,0.0,0.0,,,,,,,,,
O=C(CN1CCN(Cc2ccccc2Cl)C1=O)N1CCCCCC1,CID3242360,,0.0,,,,0.0,,,,,,,,,,0.0,
COc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,CID3237479,,,0.0,,,,,,0.0,,0.0,,,,,,
CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,CID3237473,0.0,,,,0.0,,,,,,,,,,,,
COc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,CID3237471,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,0.0,0.0
CCN(CC)c1cc2nonc2c2nonc12,CID3236740,,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,
O=C(Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1,CID958680,,,,,,,,,0.0,0.0,,0.0,,,,,
O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN2CCCC2C1,CID3240633,,,,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)c2noc3c2CCCC3)no1,CID3244757,,,,,,,0.0,,,,,,0.0,,,,0.0
Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(F)cc2)cs1,CID1474408,,,,,,0.0,,,,,,,,,,,
CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O,CID2324605,0.0,,,,,,,,,,,,0.0,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)Nn1cnnc1,CID2324609,,0.0,,,,,,,,,0.0,,,,,,
CNc1nc(OCCNC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,CID2210653,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1,CID1012307,,,,,,,,,,,,0.0,,,,,
Cc1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,CID797062,0.0,0.0,,0.0,,,0.0,,,,,,,,,,
O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccn1,CID2030686,,,,,,,,,,,,,,0.0,,,
COc1cc(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc(OC)c1OC,CID2544444,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,CID647077,,,0.0,,,,,,,,0.0,,0.0,,,0.0,0.0
Cc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1,CID1486686,,,,,,,,,,,,,,,0.0,,
CC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1,CID690234,,,,,,,,,,,0.0,,,,,,
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,CID4362251,,,,0.0,,,,,,,,,,,,,
O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccn1,CID3239583,0.0,0.0,0.0,,0.0,,,0.0,0.0,0.0,,,,,0.0,0.0,
CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCOC2)s1,CID647015,,0.0,,0.0,,,,,,,,,0.0,,,,
COCCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,CID647013,,,,0.0,0.0,,,0.0,0.0,,,0.0,,,,0.0,0.0
Cc1noc(C)c1C(=O)N1CCc2ccccc2C1,CID1245183,,,,,,,,,0.0,0.0,,0.0,0.0,0.0,,,
O=C(Nc1ccc2ccccc2c1)Nc1ccc2snnc2c1,CID804241,,,,,,,,,,,0.0,,,0.0,,,
O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1ccccc1)c1cccs1,CID3211046,,,,,,,,,,,,,,,0.0,,
O=[n+]1cc(-c2cccc3ccccc23)n([O-])c2c1CCC2,CID2284384,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(-c2ccc(N3C(=O)CCC3=O)c(C)c2)ccc1N1C(=O)CCC1=O,CID1103403,,0.0,,0.0,,,,,0.0,,,,,,,,
O=C(CCC(=O)N1CCOCC1)Nc1nnc(C2CCCCC2)s1,CID1399940,,,,,,0.0,,,,,0.0,,,,,,
N#Cc1ccc(CSc2n[nH]c3nc(=O)cc(N)n23)cc1,CID712837,,,,,,,,,,,,,,,0.0,,
CC1=CC2=c3ccccc3=NC(c3ccsc3)N2N1,CID5295096,,,0.0,,,,,,,,,,,,,,
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c(C#N)c1C,CID1773453,,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0
Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1,CID2597119,,0.0,,,,0.0,,,0.0,,,,,,,,
Cc1nc2cc(NC(=O)NC3CC3)ccc2n1C,CID894433,,,,,,,,,,,,,,0.0,,,
CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3,CID644549,,,,0.0,,,0.0,,,,,,,,,,
CCCCc1c(O)n2c(nc1=O)[nH]c1ccccc12,CID2982985,,,0.0,0.0,,,,,,,0.0,0.0,,,,,
COc1ccc(C(=O)OC(COc2ccccc2)Cn2ccnc2)cc1,CID2827372,,,,,0.0,,,,0.0,,,,,,,,
Cc1[nH]n(-c2ccccc2)c2nc(=O)c(CNCCN3CCOCC3)cc1-2,CID644543,,0.0,,,,,0.0,0.0,,,0.0,0.0,,,,,0.0
Cc1cnn(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1,CID755243,,,,,,,,,,,,,,,0.0,,
N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2,CID1152528,0.0,,,,1.0,,,,,,,,,,,,
O=C(C1CCN(C2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1)N1CCOCC1,CID16191022,,,,,,,,,,,,,,,0.0,,
Cc1cc(OC(=O)C2CC2)c([N+](=O)[O-])c(=O)[nH]1,CID7150630,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1,CID1154938,,,,,,,,,,,0.0,,,,0.0,,
CC(=O)N(CC1CCCO1)c1nnc(-c2ccccn2)s1,CID652450,,0.0,,0.0,,0.0,,,0.0,,,,,,,0.0,
Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2,CID652452,0.0,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,,0.0
Cc1ccc(S(=O)(=O)N(C)c2nonc2C)cc1,CID652455,,0.0,,0.0,,,,,,,,,,,0.0,,
Cn1nc(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,CID652457,,,,,,,,,,0.0,,,,,,,
O=C(CSc1ccc(-c2ccncc2)nn1)c1ccccc1,CID7207422,,,,,,,,,,,,,,,0.0,,
Cc1nc2nc(CSc3nc4ccccc4s3)cc(=O)n2[nH]1,CID666214,0.0,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,,,,,
CCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1ccccc1,CID666217,,0.0,,,,,,,,,,,,,,0.0,
C=CCNc1nc(N2CCCC2)nc2ccccc12,CID2243399,,0.0,,0.0,,,,,,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21,CID666212,,,,0.0,,,,,,0.0,,,,,,0.0,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC3)c21,CID3238622,,,,,,,,,0.0,,,,,,,0.0,0.0
CC(C)OC(=O)c1cccc(C(=O)OCc2ccco2)n1,CID3238621,,,0.0,0.0,,,,,0.0,,,,,,,0.0,
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1,CID3238624,,,,,,,,0.0,,,,,,,,0.0,0.0
CCOC(=O)N1CCC(NC(=O)Cn2ncn3c(cc4sc(CC)cc43)c2=O)CC1,CID3238628,,,,,,,,0.0,,,0.0,,,,,,0.0
Cc1cccc(CN2CCN(CC(=O)N3CCCC3)C2=O)c1,CID3584883,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1,CID2798577,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1C(=O)N1CCc2ccccc21,CID1246695,,,,,,,,,0.0,0.0,,,,,,,
O=C(CSc1ncn[nH]1)NC12CC3CC(CC(C3)C1)C2,CID3656887,,,,,,,,,,,,0.0,,,,,
CN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21,CID2941584,,,,,,,,,,0.0,,,,,,,
c1cncc(-c2nnc3n2CCC3)c1,CID2998384,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
O=C1NCC(CN(c2ccccc2)c2ccccc2)O1,CID655109,0.0,,,0.0,,,,0.0,,0.0,,,0.0,,,,
CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1,CID3239974,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,,,
CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1Cc1ccccc1,CID3239975,0.0,,0.0,,,0.0,,,,,0.0,,0.0,,,0.0,0.0
CN1CCCCC/C1=N\C1=C(C#N)CCCC1,CID3239977,,,0.0,0.0,,,,0.0,,,,0.0,,,,0.0,
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1,CID2224379,,,,,,,,,0.0,,,0.0,,,,,
CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl,CID3169282,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCC1,CID5308716,0.0,0.0,,0.0,,,,0.0,,,0.0,,,,,,
O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1,CID2185044,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1,CID1248838,,,,,0.0,,,0.0,,,,,,,,0.0,
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c1,CID651775,,,,,,,,,0.0,,,,0.0,,,,0.0
COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C,CID651779,0.0,0.0,0.0,,0.0,,,,0.0,,,0.0,,,,,0.0
COC(=O)C1(Cc2ccc(F)cc2)C2c3cc(C(=O)N(C)C)n(CC(O)CO)c3CC2CN1C(=O)c1ccccc1,CID11949594,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,CID2951154,,,,,,,,,,,,,,,0.0,,
O=C1CCN(C(=S)NCCc2ccccc2)CC1,CID2445240,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID4174466,,,,,,0.0,,,,,,,,,,,
O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)OC2,CID566349,,,0.0,,0.0,,0.0,,,,,,,0.0,,,
Cn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1,CID828791,,,0.0,,,0.0,,,,,,,,,0.0,,
O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1,CID828796,,,,,,,,0.0,,0.0,,0.0,,,0.0,,
CCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1,CID2418894,,,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,
CCOC(=O)c1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1C,CID722364,,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0,
CCSc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)o1,CID2949919,,,,,,,0.0,,,,,,,,,,
CN(C)/C=N/c1nc2nccc(-c3cccs3)n2n1,CID2767358,,,,,,,,,,,,,,,0.0,,
Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)NC3CCCCC3)ccc21,CID666189,,,0.0,,,,,0.0,,,,,,,,,
CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl,CID3580474,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1cccnc1)C(O)(c1ccccc1)c1ccccc1,CID716858,,,,,,0.0,,,,,,0.0,,,,,
Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3,CID864354,,,,,,,,,,,,,,,0.0,,
CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCC3)C(=O)C(=O)N21,CID1826808,,,,,,,,,,,,,,,0.0,,
C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccn1,CID3105722,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1,CID3243561,,,,,0.0,,,,,,0.0,,,,,,
O=C(NCCCN1CCCC1=O)c1cccc(N2CCCC2=O)c1,CID3243568,,0.0,,,,,0.0,0.0,,,0.0,,,,,,
CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N,CID2381956,0.0,,0.0,,,,,,,,,,,0.0,,,
Cc1nc2ccccn2c1C(=O)NC1CCCC1,CID789703,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1,CID2998702,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,0.0
COc1ccccc1CNC(=O)CN1C(=O)C(C)N(c2ccc(C)cc2)C1=O,CID2998700,0.0,,,,0.0,,0.0,,0.0,0.0,,,,,,,
O=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1C(=O)c2ccccc2C1=O,CID2998701,,,0.0,,,,,,,,,,0.0,,,,
CCOc1ccccc1C(=O)NC(C(=O)Nc1ccccc1N1CCOCC1)C(C)C,CID2998705,,0.0,,,,0.0,,0.0,0.0,0.0,,,0.0,,,,
O=C(Cn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1,CID655921,,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,
O=C(CCSc1ccccc1)NC(=O)COC(=O)C1CCCCC1,CID2484288,,,,,,,,,,,,,,0.0,,,
CCC(C)(C)n1nnnc1CN1CCC(c2nc3ccc(C)cc3[nH]2)CC1,CID655923,0.0,,,,,,0.0,,,0.0,,,,,,,
c1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCC3)CC2)cc1,CID655925,0.0,,,,,,,,,,,,,,,,
COCCCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N,CID2766004,,,,,,0.0,,,,,,,,,,,
COc1ccc(CNC(=O)CN(C(=O)c2cc3sccc3n2C)C2CCCC2)cc1,CID655929,0.0,,0.0,,0.0,,0.0,,,,,,,,0.0,,0.0
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)OCc1ccccc1,CID1181921,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1)N1CCCC1,CID653190,,,0.0,,0.0,,,,,,0.0,,0.0,,,,
CC(C)N(C(=O)CSc1nnnn1C1CCCC1)C(C)C,CID653196,,,,0.0,0.0,,,,,0.0,,,,,,0.0,
Cc1cccc(C)c1NC(=O)COC(=O)c1nonc1N,CID653194,,0.0,,,,,0.0,,,,,,,,0.0,,
O=c1nc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1,CID682231,,,,,,,,,,,,0.0,,,,,
O=c1cc2[nH]c3ccccc3c(=O)n2nc1-c1ccccc1,CID825043,,,,,,,,,,,,,,0.0,0.0,,
c1nc(N2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4,CID667399,,,0.0,0.0,,,,0.0,,,,,,,,0.0,
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)C(c1ccccc1)c1ccccc1,CID1941902,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1ccc2c(c1)nc1n2CCC1)N1CCOCC1,CID667395,,0.0,,0.0,,,,,,,,,,,,,0.0
O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1,CID1299931,,,0.0,,,,,0.0,,,,,,,,,0.0
O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,CID3245040,,0.0,,,,,,,,,,,,,,0.0,
CN(c1ccc(OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1cccs1,CID2402591,,,,,,0.0,,,,,,,,,,,
O=C(c1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCO3,CID3245047,,,,,,,,0.0,,,,,,,,0.0,
Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1CCc1ccccc1,CID3242610,0.0,,,,,,0.0,,,,,,,,,,
CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2,CID3242619,0.0,,,0.0,0.0,,,,,,0.0,,,,,,
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(NCCc3ccccc3)nc12,CID5349593,,,,,,0.0,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1,CID3244710,,0.0,,,,,,,,,,,,,,0.0,0.0
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1,CID2267039,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,CID2090620,,,,0.0,,,,,,,,,0.0,,,,
c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1,CID973199,,,,,,,0.0,,,,,,,,,0.0,
O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCO2,CID973198,,,,0.0,,,,,,0.0,,,,,,0.0,
O=C(NC12CC3CC(CC(C3)C1)C2)C1CCCN1C(=O)NC1CCCCC1,CID645042,,,,,,,,0.0,,,,0.0,0.0,,,,0.0
O=C(CCCc1c[nH]c2ccccc12)N1CCOCC1,CID645040,,,,,0.0,,,0.0,,,0.0,0.0,,,,,
CCn1c(N2CCN(CC(=O)c3ccc(OC)cc3)CC2)nc2ccccc21,CID645045,0.0,,0.0,,,0.0,,,,,,,,,,,0.0
Cc1cc(C)cc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c1,CID823858,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(O)CN3CCOCC3)cc12,CID645048,,,,0.0,,,,,0.0,0.0,,,,,,0.0,0.0
CCc1nc2sc3ccccc3c(=O)c2c(=O)n1CCOC,CID1831760,,,,,,,,,,,,0.0,,,,,
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,CID659126,,0.0,,0.0,,,0.0,,,0.0,,,,,,,
CCC1(CC)C(=O)NC(=O)N=C1NCCc1ccc(O)cc1,CID659120,0.0,0.0,,,,,,,,,,,,,,0.0,
Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2,CID659122,,,,0.0,,,,,,,,,,,0.0,,0.0
N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3,CID658258,0.0,,0.0,,0.0,,0.0,,,,,,,,,,
Cc1ccc(C2(O)CCN3CCCCC32)cc1,CID658259,,,,,,,,0.0,,0.0,,,,,,,
CC1CN(O)C2CCc3nonc3C12O,CID658250,,,,0.0,,,,,,,,,0.0,,,,
N#Cc1c(N2CCOCC2)nc(-c2ccco2)c2c1CCCC2,CID658252,,,,0.0,,,,0.0,,,,,,,0.0,,
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCCC1=O)C(F)(F)F,CID658253,,,,,,,0.0,,0.0,,,,,,,,0.0
COCCNC(=O)C1Cc2c(ccc3ccccc23)O1,CID3667337,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1,CID703809,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1,CID914364,,,,,,,,,0.0,,,,,,0.0,,0.0
CCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O,CID2978721,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,CID1266325,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1,CID2997627,,,,,0.0,,0.0,,0.0,,,,0.0,,,,0.0
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)c2nccn2C)c1OC,CID2997620,,,,0.0,,,,0.0,,,,,0.0,,,0.0,0.0
Nn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1,CID2997629,0.0,,,,,,,,,,0.0,,,,,0.0,0.0
c1csc(CNc2ncnc3nc[nH]c23)c1,CID756684,,,,0.0,,,,,,,,,,,,,0.0
c1nc(NC2CCCC2)c2[nH]cnc2n1,CID756681,,,,,,,0.0,,,,,,0.0,0.0,,,
CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(CC)cc4cc3c2N)n1,CID3207314,,,,,,0.0,,,,,,,,,,,
c1nc(N2CCCCCC2)c2[nH]cnc2n1,CID756689,,,,,,,,,,,0.0,,0.0,0.0,,,0.0
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C,CID660358,,,,0.0,,,0.0,,,0.0,,,0.0,0.0,,0.0,0.0
CC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1,CID872317,,,,,,,,,,0.0,,0.0,0.0,,,0.0,
COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1,CID1092438,,,,,,,,,,,,,,0.0,,,
CC(=O)Nc1ccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1,CID1300965,,,,,,,,,,,,,,0.0,,,
COc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12,CID991702,,,,,,,,,,0.0,,0.0,,,,,
Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,CID5085924,,,0.0,0.0,,,,,0.0,,,,,,,,
O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1,CID3000048,,,,,0.0,,,,,,,,,,,,
OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1,CID3000046,,0.0,,,0.0,,,,,,0.0,,,,,,
CC(c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccn1,CID3000045,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,0.0
CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1,CID3000043,,,,,,,0.0,,,0.0,,,,,,0.0,0.0
Clc1ccc(CSc2nccn2Cc2ccccc2)cc1,CID788065,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2nccs2)cc1,CID2261088,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,CID2098610,0.0,0.0,,,0.0,,,,,,,,,,,0.0,0.0
O=C(CN1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1,CID798730,,,,,,,,,,,,,,0.0,0.0,,
CCCOC(=O)c1ccc(C2=C(C)NO/C2=C2/C=CC(OC)=CC2=O)o1,CID5663661,,,,,,,,,,,,,,,,,0.0
Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccccc12,CID1244286,,,0.0,,,,0.0,,0.0,,,,,,,0.0,
O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1ccccc1Cl)c1ccco1,CID2215632,,,0.0,,,,0.0,,,,,,,,,,
Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1,CID667016,,0.0,,,,,,,,,,,,,,,
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccccn2)C1,CID3245365,0.0,,,,,0.0,0.0,,,0.0,0.0,,,,,,0.0
COCCN1C(SCC(=O)Nc2ccc3c(c2)OCCO3)=NN/C1=C1/C=Nc2ccccc21,CID5771390,,0.0,,,,0.0,,,,,,0.0,,,,,
Cc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,CID2421840,,,,,,,,,,,,,,,0.0,,
C1CCN=C(Nc2nc3c(s2)CCCC3)CC1,CID739861,,,,,,,,,,,0.0,,,,,,
Cc1ccccc1OCCNC(=O)CNC(=O)c1ccccc1O,CID2225853,,,0.0,,0.0,,,,,,,0.0,0.0,,,,
O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1,CID1332881,,0.0,,,0.0,,,,,,,,0.0,,,0.0,
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(Cl)cc2)n(C)c1=O,CID5154132,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,CID2929778,,,,,,,,,,0.0,,,,,,,
CSc1nsc(SCC(=O)Oc2ccc(NC(C)=O)cc2)n1,CID2973241,,,,,0.0,,,,,,,,,,,,
O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,CID2368598,0.0,,,,,0.0,,,0.0,,0.0,,,,,,
Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl,CID2434923,,,,,,,0.0,,,,,,,,,,0.0
Cc1ccc(Oc2ccccc2/C=C2\SC(=O)N(C)C2=O)cc1,CID1480761,,,,,,,,,,,,,,0.0,,,
COc1ccccc1CN1C(=O)C(=O)N(Cc2cccc(C)c2)C1=O,CID2765709,,,,,,,,,,,,,,0.0,,,
O=C(C1=CC(C2CC2)CC(OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID16187163,,,,,,,,,,,,,,,0.0,,
CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1,CID2356170,,,,,,,,,,,,,,0.0,,,
O=C(c1ncn[nH]1)N1CCN(c2nc(-c3ccccc3)cs2)CC1,CID715101,,0.0,,0.0,0.0,,,,,0.0,,,0.0,,,,
Cc1c(NC(=O)CSc2cccc3cccnc23)c(=O)n(-c2ccccc2)n1C,CID2147955,,,,,,,,,,0.0,0.0,,,,,,
COc1ccc2c(c1OC)C(=O)OC2Nn1cncn1,CID663646,,0.0,0.0,0.0,,,,,0.0,,,,,,,,
CSc1nc(NCc2ccco2)c2c3c(sc2n1)CN(C)CC3,CID663642,,,,,0.0,,0.0,,0.0,,,,,,,,
O=C1CCCc2nc(N3CCc4ccccc43)ncc21,CID663648,,0.0,0.0,,,,,0.0,,,,,,,0.0,,
COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(Cl)cc1,CID1362623,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccco1,CID2338736,,,,,,,,,,,0.0,,,,,0.0,
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,CID1219126,,,,,,,,,,,,0.0,,,,,
O=C(O)c1cc(-c2cccs2)nc2cc3c(cc12)OCCO3,CID3162461,,,,,,,0.0,,,,,,,,,,
COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1,CID661869,,0.0,,0.0,,,0.0,,,,,,,,,,0.0
O=C(OC(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccno1,CID651991,,,0.0,,,,0.0,0.0,,,,,,,,,
FC(F)(F)c1nnc(N2CCN(Cc3ccccc3)CC2)s1,CID661864,0.0,,,,0.0,,,0.0,,,,,,,,,0.0
Cc1cc(NC(=O)c2cnccn2)no1,CID840315,,0.0,,0.0,,,,0.0,0.0,,,,,,,,
N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1,CID664332,,,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0
c1cncc(CNC2=NCCCCC2)c1,CID2101070,,0.0,,,,,0.0,0.0,,,,,0.0,,,,
CN(Cc1nc(=O)c2ccccc2[nH]1)Cc1cc(=O)oc2ccc3ccccc3c12,CID2415081,,,,,,,,,,,,0.0,,,,,
COC(=O)c1c(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(C)cccc54)C3C2=O)sc(C)c1C,CID12005701,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1,CID1565822,,,,,,0.0,,,,,,,,,,,
COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c2ccc(OC)cc2)cc1,CID5215549,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2ccc(SCC(=O)N3CCCC3)nn2)cc1OC,CID649759,,,0.0,,,0.0,,0.0,,,,,,,,,0.0
Cc1ccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1,CID649756,,0.0,0.0,,,,,,0.0,,,,,,,,
O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1,CID752006,,,,,,,,,,,,0.0,,,,,
CC1(C)CC(O)CC(C)(C)N1CC(O)COCCOc1ccc(Br)cc1,CID11835442,,,,,,,,,,,,0.0,,,,,
COc1ccc(CN(C(=O)c2cccs2)c2ccccc2)cc1,CID856363,,,,,,,,,,,,,,0.0,,,
Cc1ccc(OCCOc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1,CID2272486,,,,,,0.0,,,,,,,,,,,
COc1ccccc1CNC(=O)CSC1=NCCS1,CID2343710,,,,,,,,,,,,,,0.0,,,
CN(C)c1ccc(C2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1,CID2941283,0.0,,,,,,,,,,,,,,,0.0,0.0
COC(=O)c1ccccc1NC(=O)n1cc(C)cn1,CID971039,,0.0,,,,,,,0.0,,,0.0,0.0,,,,
Cc1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,CID3239431,,,,,,,,0.0,,,,,,,,0.0,0.0
CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1,CID1186741,,,,,,,,,,,,0.0,,,,,
COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1,CID653224,0.0,0.0,0.0,,,,,0.0,,,,,,,,0.0,0.0
O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccn2)cs1,CID2501832,0.0,,,,0.0,,,,0.0,,0.0,,,,,,
Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCOCC3)c2)cc1,CID2232266,,,0.0,,,,,,0.0,0.0,,,,,,,
C/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1,CID930299,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccccn1)N1CCOCC1,CID653226,,0.0,,,,,,,0.0,,,0.0,0.0,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccccc2)CC1,CID1102643,,,0.0,,,,,0.0,0.0,,,,,,,,
CCOc1cc(C(=O)OCc2ccc(C(=O)OC)o2)cc(Br)c1OC,CID2568748,0.0,,,,,,,,,,,,,,,,
CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1,CID3244904,,,,,,,,0.0,,,,,,,,,
Cc1ccnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1,CID1211130,,,0.0,,0.0,,,,,,,0.0,,,,0.0,
Cc1c(NC(=O)OCCNC(=O)COc2c(Cl)cccc2Cl)sc(=S)n1C,CID2287255,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,CID1323219,,,,,,,,,,,,,,0.0,,,
O=C(C1CCC(C(=O)N2CCc3ccccc32)CC1)N1CCc2ccccc21,CID2239877,,,,,,,,,0.0,,,,0.0,,,,
CC1=C/C(=C/N(C)C)C(=O)O1,CID5860594,,,,,,,,,,,,,,0.0,,,
CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,CID5860596,,,,,,,,,,,,,,,0.0,,
COc1cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1,CID654953,0.0,,,,,,,,,,0.0,,,,,,0.0
COc1ccc(CC(C)N2CCN(Cc3ccccc3)CC2)c(OC)c1,CID2845444,,,,,,,,0.0,,,,,,,,,0.0
CCOC(=O)C1CCCN(c2c(NCC3CCCN3CC)c(=O)c2=O)C1,CID5308690,,,,,,,,0.0,,,,,,,0.0,,
COc1ccccc1N1CC(C(=O)Nc2nnc(SCc3ccccn3)s2)CC1=O,CID12006096,,,,,,,,,,,,,,0.0,,,
CC1CCCCN1CCNC(=O)c1cnn2ccccc12,CID5309343,,,0.0,0.0,,,,0.0,,,0.0,,,,,0.0,0.0
Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1,CID2109648,0.0,0.0,,,,0.0,0.0,0.0,,,,,,,,,0.0
CC1=NC(=O)C(/N=N/c2cccc3ccccc23)N1c1ccccc1,CID3117659,,,,,,,,,,,0.0,0.0,,,,,
Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1,CID15944900,,,,,,,,,,,,,,0.0,,,
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1,CID653223,,,,0.0,0.0,,0.0,,,0.0,,,0.0,,,,
COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccccc3)CC2)cc1[N+](=O)[O-],CID4390735,,,,,,,,,,,,,,,0.0,,
O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1,CID2224231,,,,,,,,,,,,,0.0,,,,
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCOCC1,CID653264,0.0,,,,,,0.0,,,,,0.0,,,,0.0,
OC1CCN(C(c2ccc3ncccc3c2)c2nnnn2C2CCCCC2)CC1,CID653265,,,,,,,,,,0.0,,,,,,,
COc1ccccc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1,CID2567426,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1F)N(Cc1nc(=O)c2ccccc2[nH]1)C1CCCC1,CID1454040,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1,CID586512,,,,,0.0,,0.0,0.0,,,,,,,,,
O=C1C(O)=CC=C/C1=C\NNC(=S)Nc1cccnc1,CID6288147,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1,CID2999972,,0.0,,,,,0.0,,,,,0.0,,,,0.0,
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCC1,CID2999971,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,,,,,0.0
COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1,CID2846764,,,,,,,,,,,,,,,0.0,,
COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N,CID2999978,,,,,0.0,0.0,,0.0,,0.0,0.0,,,,,0.0,0.0
CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1,CID2113664,0.0,0.0,,,,0.0,0.0,,,,,,,,,,
O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccccc1,CID870911,,,,,,,,,,,,,,,0.0,,
COc1ccc(OC)c2c(C)cc(NCCN3CCOCC3)nc12,CID870916,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0,0.0,,,,
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CC4CCCO4)C3c3ccco3)ccc2O1,CID5771719,,,,,,,,0.0,0.0,,,,0.0,,,,
COc1ccc(-c2[nH]c(N3CCCC3)nc(=O)c2C#N)cc1,CID2052933,,,0.0,,,,0.0,0.0,,,,,,0.0,,,
N=C1C=CC=C2C1=NC1(CCCCC1)N2O,CID736468,,,,0.0,,,0.0,,,0.0,,0.0,,,,,
O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1,CID1299052,,,,,,,,,0.0,0.0,,,,,,,
Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,CID2115625,,,,0.0,,,,,,,,,0.0,,,,
O=C1C=CC=C/C1=C1\N=C(NCC2CCCO2)c2ccccc2N1,CID5389465,0.0,,,0.0,,,,0.0,,,,,,,,0.0,
COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1,CID2306315,,,,,,,,,,,,,,,0.0,,
Cc1[nH]c2c(Br)cccc2c1C1C(CC#N)C1(C)C,CID7367443,,,,,,,,,0.0,,,0.0,,,,,
COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc(Cl)cn1,CID2418919,0.0,,,,,,,0.0,,,,,,,0.0,0.0,0.0
CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cn[nH]c21,CID646236,,,,,,,0.0,,,0.0,,,,,,0.0,
O=C(Cc1cn2ccsc2n1)Nc1cccc2cnccc12,CID2998007,0.0,0.0,0.0,,,,,0.0,,,0.0,,0.0,,,0.0,0.0
CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,CID2998001,,,,,,,,0.0,0.0,,,,,,,0.0,
Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1,CID2998002,0.0,,,,,,,,,,0.0,,,,,0.0,0.0
CCC(c1nnc(SCC(=O)NCCc2ccc(Cl)cc2Cl)o1)N(C)C,CID2999353,0.0,,,,,,,,,,,,0.0,,,,
O=C(C1COc2ccccc2O1)N1CCc2ccccc21,CID2999350,,,,0.0,,0.0,,,0.0,,,,,,,,
Cc1nnc(NCc2ccncc2)c2ccccc12,CID2999351,,0.0,0.0,,,,,,,,,,,,,,0.0
CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,CID2999354,,,,,,,,,,,,,,0.0,,,1.0
CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(=O)(=O)N(C)C)ccc21,CID2999355,,,,,0.0,,,,,,,,0.0,,,,
CCOC(=O)C1CCCN(c2nnnn2-c2ccccc2)C1,CID2999359,,0.0,,,,0.0,,,,,,,,,,0.0,
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2C(C)CCCC2C)c(C)o1,CID5307326,,,,,,,,0.0,,,,,,,,,0.0
CCOC(=O)c1cc(-c2ccc(C)cc2)n(CC(=O)NCc2ccco2)c1C,CID5307320,,,0.0,,,0.0,0.0,,,,,,,,,,
CCOC(=O)C1CCCN(c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)C1,CID5307322,0.0,,0.0,,,,0.0,,,,,0.0,,,,,
C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21,CID3242793,0.0,,,,,,,,0.0,,,,0.0,0.0,,0.0,0.0
O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3242791,,,,,,,,,,,,,,,,0.0,
O=C(NCCC1=CCCCC1)C1CCCN(c2nc3ccccc3o2)C1,CID3242798,0.0,,,,0.0,0.0,,,,,,,,,,,
CCCCn1c(N)c(N(CCOC)C(=O)CCc2ccc(OC)cc2)c(=O)[nH]c1=O,CID2478683,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,CID975014,0.0,,,0.0,0.0,,,,,,,,,,,0.0,0.0
Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1,CID3241846,,,,,0.0,,,,0.0,0.0,0.0,,,,0.0,,0.0
O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3237625,,,,,,,,,,0.0,,,,,,,0.0
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccn2)CC1,CID4081722,,,,,,,,,,,,,,0.0,,,
CCC(CC)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,CID2549966,,,,,,,,,,,,,,0.0,,,
C/C(=N\NC(=O)CNC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2,CID16193422,,,,,,,,,,,,,,,0.0,,
Cc1cc2nc(C(F)(F)F)nc(=O)n2[nH]1,CID2366421,,,,,,,0.0,,0.0,,,,,,,,0.0
Cc1cc(C(F)(F)F)c2sc(N)nc2n1,CID2110903,,,,,,,,,,0.0,,,,,,,0.0
Cc1nc2nc[nH]n2c(=O)c1NC(=O)CCc1ccccc1,CID3237080,,0.0,,0.0,,,0.0,,,,,,,,,,
O=C(NCc1cccnc1)c1noc2c1CCCCC2,CID3237086,,0.0,0.0,,,,,0.0,0.0,,,,0.0,,,,
CCn1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(=O)c2ccc(C)nc21,CID3237088,,,,,,,0.0,,,,,,,,,,0.0
O=C(Nc1ccc(F)cc1F)NC1CC(=O)N(Cc2ccccc2)C1,CID3237089,0.0,,,0.0,,,,,,,,,,,,0.0,
NC(=O)CNC1CC(=O)N(CCc2ccccc2)C1=O,CID3126833,,,,,0.0,,,,,,,,,,,,
O=C(COc1ccc(=O)n(-c2ccccc2)n1)Nc1ccccc1,CID4137690,0.0,0.0,,,,,,,,,,,,,,,
O=C(c1ccccc1-c1ccccc1)N1CCN(c2ccccn2)CC1,CID703108,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,0.0
COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,CID3244303,,,,,,,,,,,0.0,,0.0,,,,
Cc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(SCC(=O)NCc4ccco4)nc(=O)c32)cc1,CID3244300,,,,,0.0,,0.0,,,,,,,0.0,,,0.0
Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12,CID3244305,,0.0,,,,,,,0.0,,,,0.0,,0.0,,0.0
Nc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O,CID974848,,,,0.0,,,0.0,,,,,0.0,0.0,,,,0.0
O=C(CSc1nc2ccccc2n1CC(=O)NCc1ccccc1)NCc1ccco1,CID649696,0.0,,0.0,,0.0,0.0,,,,,,0.0,,,,,0.0
O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1,CID5849846,,,,,,,,,,,0.0,,,,,,
Cc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1,CID3875502,,,,,,0.0,,,,,,,,,,,
OCCC1CN(Cc2ccc3cc(Cl)ccc3n2)CCN1Cc1ccsc1,CID16191675,,,,,,,,,,,,,,,0.0,,
O=C(c1cn[nH]c1)c1cc(F)ccc1O,CID2400746,,,0.0,,,,,,,,,,,,,,0.0
O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccncc2)no1,CID973433,,0.0,,,,,,,,,,,,,0.0,0.0,
O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,CID2948635,,0.0,,,0.0,,0.0,,,,,,0.0,,,,
COc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1,CID1091072,,,,,,,,,,,,0.0,,,,,
O=C(NC(c1ccccc1)c1ccccc1)N1CCN(CCO)CC1,CID973438,,,,,,0.0,,0.0,,,,,,,,0.0,0.0
CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCOCC1,CID650533,,,,,0.0,,0.0,,,,,,,0.0,,,
O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1,CID1534931,,,,,,,,,,,,,,,0.0,,
O=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1,CID2931752,,0.0,,,,,,0.0,,,,,,,,,
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nncs2)cc1OC,CID16196909,,,,,,,,,,,,,,,0.0,,
O=C(NCc1cccnc1)NC1(c2ccccc2)CC1,CID674439,0.0,,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,CID2361995,,,,,,,,,,,,,,0.0,,,
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)C1c1cccnc1,CID5389872,,,,0.0,,,,,,,0.0,0.0,,,,,
Cn1c(=O)c2c(nc(NCc3ccco3)n2C/C=C/c2ccccc2)n(C)c1=O,CID5389871,,,,,,,,,,,,,,,,0.0,
COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21,CID2099448,,,,,,0.0,,,,,0.0,,,,,,
O=C(Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2)c1cccs1,CID2912806,,,,,0.0,,0.0,,,0.0,,,,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,CID2938088,,,,,0.0,,0.0,,0.0,,,,,0.0,,,
Nc1nc2c3ccccc3nc(Cc3ccccc3)n2n1,CID755693,,,,0.0,,,,,,,,,,,,,
COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1,CID1281364,,,,,,,,,0.0,0.0,0.0,,,,,0.0,
CCOC(=O)c1c(CN(CCO)CCO)n(C)c2c1cc(OC(C)=O)c1c2c(-c2ccccc2)nn1-c1ccccc1,CID2881983,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1,CID1281369,,,,,,,,0.0,,,,0.0,,,,,0.0
CC(NC(=O)c1ccc2c(c1)OCO2)C(c1cccs1)N1CCOCC1,CID3239224,,,,,0.0,,,,,,,,,,,,
c1n[nH]c(NC2=NCCC2)n1,CID2123122,,0.0,,,,,,,,,,,,,,,
Cc1ccc(CN2CCN(c3ncccn3)CC2)o1,CID783224,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccccn3)s2)cc1,CID653461,,,,,0.0,0.0,,,,,,,,,,0.0,
Cc1noc(C)c1COC(=O)c1ccc2ccccc2n1,CID2436425,,,0.0,,,0.0,0.0,0.0,,,,,,,,,
O=C(CSc1ccccc1Cl)NC1CCCc2ccccc21,CID15945216,,,,,,,,,,,,,,,0.0,,
COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,CID2594761,,,,,,,,,0.0,,,0.0,,,,,
N#Cc1ncn(-c2ccc(Oc3ccccc3)cc2)c1N,CID1481174,,,,,,,,,,,,,,,0.0,,
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,CID2546645,,,,,,,0.0,0.0,,,,0.0,,,,,
C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3,CID1277344,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,
N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1,CID5337303,,,,,,,,,,,,,,0.0,,,
O=C1CC(NC23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc2c(c1)OCO2,CID2976235,,,0.0,,,,,,0.0,,,0.0,,,,,
Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)no1,CID798505,0.0,,,,0.0,,,,,,,,,,,0.0,0.0
NC(=O)N1c2ccccc2C=Cc2ccccc21,CID2554,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,,,
CC1(C)NC(=O)N(CCCCOc2ccc3c(c2)CCC3)C1=O,CID2216210,,,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,0.0
CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1,CID2377746,,0.0,,,0.0,,0.0,,,0.0,,,,,,,0.0
c1ccc(-c2ccc(Oc3cc(N4CCOCC4)nc(-c4ccccc4)n3)cc2)cc1,CID1378885,,,,,,0.0,,,,,,,,,,,
CC(C)c1ccccc1OCCNC(=S)NC(=O)c1cccnc1,CID2185438,,,,,,,,,,,,,,0.0,0.0,,
CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1,CID2202493,0.0,,0.0,0.0,,,0.0,,,,0.0,0.0,0.0,,0.0,,
COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,CID5025592,,,,,,,,,,,,,,,0.0,,
Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1,CID4223083,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3Cl)s2)cc1,CID3721638,,,,,,,,,,0.0,,,,,,,
Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccn1)c1ccccc1[N+](=O)[O-],CID3115322,,,,,,,,,,,,,,0.0,,,
Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1cccc(Cl)c1,CID3476935,,,,,,,,,,,,,,,0.0,,
CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1ccc2c(c1)OCCO2)C1CCCC1,CID649661,,,0.0,,0.0,,,0.0,0.0,,,,0.0,,,,
S=C1NCCOCCOCCOCCN1,CID2884279,,,,,,,,,,,0.0,,,0.0,,,
COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccncc1,CID881723,,0.0,0.0,0.0,,,,,,,,,0.0,,,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccs2)CC1,CID687901,,,,,0.0,,,0.0,,,0.0,,,,,,
O=C(NC1CC1)c1scc2c1OCCO2,CID687905,,,,,0.0,,,,,,,,,,,,
CCOC(=O)C1CCN(c2c(NCCCN(C)C3CCCCC3)c(=O)c2=O)CC1,CID5309897,,,,,,,,,,,,,0.0,,,0.0,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C34CCC(CC3)C4)cc2)c1C,CID2324269,,,,0.0,,,0.0,,,,,,0.0,,,0.0,0.0
CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCCCCC3)cc21,CID5309892,,,0.0,,,0.0,,,,,,,,,,,
Cc1nn2c(=O)nc3sc4c(c3c2[nH]c1=O)CCCC4,CID2235532,,0.0,,0.0,,,,,,0.0,,0.0,,,,,
Cc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc1C,CID15945562,,,,,,,,,,,,,,,0.0,,
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCOCC1,CID2741140,,,0.0,,,,0.0,0.0,,,,,0.0,,0.0,,
CC1(C)Oc2ccc3ccc(=O)oc3c2C(N2CCCCC2)C1O,CID2907578,,,0.0,,,,0.0,0.0,,,0.0,,,,,,0.0
COc1ccc(N2CCN(Cc3cc(=O)oc4c3ccc3ccccc34)CC2)cc1,CID665536,0.0,,,,,,,,0.0,,0.0,,,,,,0.0
Nc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1,CID665762,,0.0,,,,,,,,,,,,,,,
Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O,CID665763,0.0,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,,0.0
O=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2,CID2449899,,,,,,0.0,,,,0.0,,,,,,,
O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1,CID2940569,,,0.0,0.0,,,0.0,,,,,,0.0,,,,0.0
Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,CID648369,0.0,,,0.0,,,,,,0.0,,0.0,,,,,0.0
O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1,CID648368,,,,,,,,0.0,,,,,,,,0.0,0.0
COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,CID1291921,,,,,,,,,,,,0.0,,,,,
COc1ccccc1NC(=O)c1cc2ccc(=O)cc-2oc1NO,CID646784,0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0,,,,
COCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C,CID2998577,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,
COCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1,CID2998576,0.0,,,,,,,,0.0,,,,,,,,
CC(C)n1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21,CID650870,,0.0,0.0,,,,,,,,,,,,,,
CC(C(=O)NC1=NCCS1)N1C(=O)c2ccccc2C1=O,CID2998455,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,,0.0,0.0
Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21,CID2998572,,0.0,,,,,,,,,,,,,,0.0,
Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1,CID2341870,0.0,,0.0,0.0,,,0.0,,,,0.0,,,,,0.0,
O=C(NC1CCCCC1)c1ccc(CNc2ccccc2)o1,CID650879,,,,,,,0.0,,,,,,,,,,0.0
O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)o1,CID999669,,,,,,,,,,,,,,0.0,,,
COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1-n1cnnn1,CID644785,,,,0.0,,,,,0.0,,,,,,,,
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCOC1,CID644783,,,,,,,,,0.0,0.0,,,0.0,0.0,,0.0,
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC,CID4876556,,,,,,,,,,,1.0,,,,,,
Cc1ccsc1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,CID2432753,,,,,,,,,,,,,,0.0,,,
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1,CID1759540,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,CID2971528,,,,0.0,,,,0.0,,0.0,,,0.0,,0.0,0.0,
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccncc1,CID2239530,0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,0.0,0.0
O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2,CID2971521,,,,0.0,,,,,0.0,0.0,,,0.0,,,,0.0
Cc1nn(CCCNC(=O)C2CCCO2)cc1Br,CID2971520,0.0,,,,,,0.0,,0.0,,,,,,,0.0,
COc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1,CID3236844,0.0,,,,,,,0.0,,,0.0,0.0,,0.0,,,
CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NC3CCCc4ccccc43)C(C)C)ccc21,CID3236840,,,0.0,0.0,0.0,,,,,,,,0.0,,,,
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1,CID2102207,,,,,,,,,,,,0.0,,,,,
Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)n2ncnc2n1,CID647515,,0.0,,0.0,,,0.0,,,,,,,,,,
CC1CCCCC1NC(=O)Cn1cnc2ccccc2c1=O,CID2999724,,,0.0,,0.0,0.0,,,,0.0,,,0.0,,,,
Cn1c(-c2ccco2)nc2cc3ccccc3cc21,CID649492,0.0,,,,,,,0.0,,,,,0.0,,0.0,,
Cc1ccc(C)n1C1CCS(=O)(=O)C1,CID2999722,,,,,,,0.0,,,,,0.0,,,,,
O=C1OCCC1Sc1ncnc2sc3c(c12)CCC3,CID2999720,,,,,,,0.0,,,0.0,,0.0,,,,,
Cc1nc2c(oc3ccccc32)c(=O)o1,CID647478,,,,,,,,,,,,,0.0,,,0.0,
Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1,CID2999628,0.0,0.0,,,,,0.0,,,,0.0,,,,,,
O=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCc2ccccc21,CID2999626,,,0.0,,,,0.0,,,,,,,,,,
CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC,CID2999624,,,,,0.0,,,,,,0.0,,,,,,
CC(=O)NC1=NN(C(C)=O)C(C)(CS(=O)(=O)c2ccc3ccccc3c2)S1,CID3095751,,,,,,,,,,,0.0,,,0.0,,,
O=C(Nc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,CID2231948,0.0,,1.0,,,,0.0,0.0,,,,0.0,,,,0.0,0.0
Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,CID1547858,0.0,,,,0.0,,0.0,0.0,,,,,0.0,,,0.0,0.0
O=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1,CID2999545,,,0.0,,,0.0,,0.0,,,,,,,,,
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2scc(C3CC3)c2c1=O,CID2565363,,,,,0.0,,,,0.0,,,,,,,,
CC1(C)CC(NC(=O)CC(c2ccccc2)c2ccccc2)CC(C)(C)N1,CID1084024,,,,,,,,,,,0.0,,,,,,
Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C,CID830943,,,,,,,,,,,0.0,0.0,,,0.0,,
COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2ccco2)c2ccccc21,CID5766997,,,,,,,,,,,,,,,0.0,,
Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1,CID901814,,,,,,,,,,,,,,,0.0,,
CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc1,CID2456518,,,,,,,,,,,,0.0,,,,,
CC1CN(C(=O)c2ccc(COCC(F)(F)F)o2)CC(C)O1,CID2941748,,,,,,,,,,,,,,,,,0.0
Clc1ccc(OCCn2ccnc2)c2ccccc12,CID2847306,0.0,0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,,,0.0,0.0
CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1,CID1028390,,,,,,,,,,,,0.0,,,0.0,,
CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)nnc12,CID2998908,0.0,0.0,,,,,,,,,,,,,,0.0,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)on2)cc1,CID2998906,,,,0.0,,0.0,,0.0,,,0.0,,,,,,
CCc1nnc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)s1,CID2998907,,0.0,0.0,,,,,,0.0,,,,,,,0.0,
COc1cc(CCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc(OC)c1OC,CID2998901,,,,,,,,,,,,,0.0,,,0.0,
COc1ccc(N2CCN(C(=O)C(CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1,CID2998902,,,0.0,,,,,,,,0.0,,0.0,,0.0,0.0,0.0
COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,CID2998903,0.0,,,0.0,0.0,,,,0.0,,,,0.0,,,,0.0
Cc1ncoc1C(=O)Nc1ccc2c(c1)OCCO2,CID3238201,,0.0,,,,0.0,,,,0.0,,,0.0,,,0.0,
COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1,CID3238205,,,,0.0,,,0.0,0.0,,,,,0.0,,,,
CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1,CID1259056,,0.0,0.0,0.0,,,,0.0,0.0,,,,,,0.0,,
c1ccc(Cn2nnc3cnccc32)cc1,CID351033,,,0.0,0.0,,0.0,,,,,,,,,0.0,,
CN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1,CID5309410,,,,,,,,,,,,0.0,,,,,
Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCc3ccccc3)cc2c1,CID3185798,,,,,,,,,,,,,,0.0,,,
CC(=O)C1=C(C)N=C2N=CNN2C1c1ccccc1OCc1ccccc1,CID5711745,,,0.0,,,,,0.0,,,,,0.0,,,,
CCOC(=O)N1CCC(NC(=O)c2cc3c(C)nc4ccccc4c3o2)CC1,CID5309684,,,,0.0,,0.0,,,,,,0.0,,,,,
CC1(C)Cc2c(c(N3CCOCC3)nc3snc(NC(=O)c4ccccc4)c23)CO1,CID1387044,,,,,,,,,,,0.0,,,,,,
Cc1sc2ncnc(SCC(=O)N3CCCC3=O)c2c1C,CID2094469,0.0,0.0,,,,0.0,,,0.0,,0.0,,,,,,
COc1cccc(NC(=O)N2CCN(Cc3nc(=O)c4ccccc4[nH]3)CC2)c1,CID654814,,0.0,0.0,,,,0.0,0.0,,,,,,,,0.0,0.0
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1,CID763854,,,,,,0.0,,,,,,,,,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,CID2117969,,,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,
O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1,CID2311632,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,0.0,
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1,CID4268036,,,,,,,,,0.0,,,,,,,,
CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,CID1818169,,,,,,,,,,,,0.0,,,,,
CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12,CID657581,0.0,,,0.0,,,0.0,,,0.0,,,,,,,
CCN1C(=O)N(CN2CCOCC2)C2C1N(CN1CCOCC1)C(=O)N2CC,CID657583,,,0.0,,,,,,,,,,,,,,
Cc1nc(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2,CID657585,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,,,
CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,CID657584,0.0,,,,,,,,,,0.0,,,,,,
Cc1cc2c(C)nc(Cc3ccccc3)nc2o1,CID657587,0.0,,,,,,,,0.0,,0.0,,,0.0,0.0,,
N#Cc1c(N2CCCCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2,CID657586,,0.0,,,,,0.0,,,,,,,,,,0.0
Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c2ccccc2c1=O,CID1301660,0.0,,,,,,,,,0.0,,0.0,,,,,0.0
O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Br)o1,CID2364789,0.0,,,,,,0.0,,0.0,,,,,,,,
COC1=C/C(=C/NNc2nc(N3CCCC3)nc(N3CCCC3)n2)C=CC1=O,CID9550333,,,,,,,,,,,0.0,,,,,,
N#CCCN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1,CID3236438,0.0,,0.0,,,,,0.0,,,,,,,,,
CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,CID2967404,,,,,,,,,,,0.0,,,,,,0.0
Cc1ccccc1NC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1,CID1454580,,,,,,,,,,0.0,,,,,,,
CC1=NN(c2cccc3ccccc23)C(=O)/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1,CID11948741,,,,,,,,,,,,0.0,,,0.0,,
COCCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,CID16191923,,,,,,,,,,,,,,,0.0,,
CCc1nc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)c(C)[nH]1,CID16191922,,,,,,,,,,,,,,,0.0,,
CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,CID1329,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,,
c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,CID2971957,,0.0,,,,,,,,,0.0,,,,,0.0,
Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccn1,CID1629837,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N=C2SCCCS2)cc1,CID783795,,,,,0.0,,,,0.0,,,,,,0.0,,
CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccs1,CID5053118,,,,,,0.0,,,,,,,,,,,
O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1,CID1887373,,,,,,,,,,0.0,,0.0,,,,,
CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1,CID2222335,0.0,0.0,,,,,,,,0.0,,,,,,,0.0
O=C(NN=C1CCCCCCCCCCC1)c1cccnc1,CID781794,,,,,,,,,,,,,,,0.0,,
Cc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3,CID659980,,,,,,,,0.0,,,,,,,,,
O=C(c1cc2c(s1)CCCC2)N1CCN(C(=O)C2CCCO2)CC1,CID2970927,,,,,,,,0.0,,,,,,,,,
COc1cccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)C2COc3ccccc3O2)c1,CID3188414,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc(=O)cc(-c2ccccc2)[nH]1)N1CCc2ccccc21,CID1080043,,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,,,0.0,0.0
CC(C)(C)c1nnc2sc(SCC(=O)C(C#N)=C3Nc4ccccc4N3)nn2c1=O,CID5693111,,,,,,,0.0,,,,,,0.0,,,,
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)no1,CID2213836,,,,,,,,0.0,0.0,,,,0.0,,,,
O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1,CID2963406,,,,,,,,,,,,,,,0.0,,
CC(=O)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1,CID2963405,,,,,,,,,,,,,,,0.0,,
O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F,CID2962357,0.0,0.0,,,0.0,,,,,,,,,,,,
Cc1ccc(CNC(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1,CID4276478,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1,CID1328825,,,,,,,,,,,,,,,,0.0,0.0
Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1,CID3100043,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2ccccc2)C1=O,CID2251456,,,,,,0.0,,,,,,,,,,,
Cc1ccc2nc(SCc3nc4n(-c5ccccc5)[nH]cc-4c(=O)n3)[nH]c2c1,CID993507,,,,,,,,,,,,,,,0.0,,
Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1C,CID5309228,,,0.0,,,,,,,,,,,,,0.0,
O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2,CID5055981,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccnc1,CID3240032,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
Cc1c(NC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,CID1208654,,,,,,,,,,,0.0,,,,,,
O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,CID3240039,,,,,0.0,,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)N1CCc2ccccc21,CID2079047,,0.0,0.0,,,,,,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,CID1016400,,,0.0,0.0,,0.0,,,,0.0,,,,,,,
Cc1cc(C(=O)NN=C2C3CC4CC(C3)CC2C4)c2ccccc2n1,CID2842763,,,,,,0.0,,,,,,,,,,,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,CID3240690,,,0.0,,,,,,,,,,,,,,0.0
O=C(NC(NC1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1,CID3240697,0.0,,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,0.0
CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1,CID3240698,,,0.0,,,,,,,,,0.0,,,,,0.0
CC(C)N1C(=O)/C(=N\Nc2ccc(Cl)nn2)c2ccccc21,CID6414329,,,,,,,,,,,,,,,0.0,,
CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1,CID658717,0.0,,0.0,,,,,,,,,,,,,,0.0
O=C(CSc1nnnn1-c1ccccc1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,CID2978346,,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0
Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C,CID2978342,,,,,,,,,,,,0.0,,,,,
O=C(NCc1ccccc1)c1ccc(=O)[nH]n1,CID660192,,,,0.0,,,,0.0,0.0,,,,,,,,
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12,CID1113703,,,0.0,0.0,,,,,0.0,,,,,0.0,,,
Cc1oc2nc(SCC(=O)NC3CCCCC3)nc(N)c2c1C,CID713294,,,,,,,,0.0,,,0.0,0.0,,,,,
Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)n1,CID752298,,0.0,0.0,0.0,,,,,,,,,,,0.0,,
CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCC(=O)OC,CID1017159,,,,,,,,,,,,0.0,,,,,
COc1ccc(CNC(=O)C(c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1,CID3210888,,,,,,,,,,,0.0,,,,,,
Fc1ccccc1COc1cccc(/C=N/n2cnnc2)c1,CID886732,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12,CID930735,0.0,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccccn1)c1onc2c1CCCC2,CID850408,,,,,,,,,,,,,,,0.0,,
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)N2CCCCC2)cc1,CID664185,,,,,,,,,,0.0,,,,,,,
COc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC,CID1148081,,,0.0,,,,,,,,,,0.0,,,,
O=C(CCC1COc2ccccc2O1)Nc1cccnc1,CID2970117,,,,,,,0.0,0.0,0.0,0.0,,,,,,,0.0
O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,CID1247433,,0.0,,,,,,,,0.0,,0.0,,,,,
c1ccc2c(-n3cccn3)cccc2c1,CID647305,,,,,,0.0,,,,,,,0.0,,,,
N#Cc1cc2sc3nc4ccccc4n3c2cc1C#N,CID752479,,0.0,,,,,0.0,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1,CID2092663,,,0.0,,,,,,,0.0,,0.0,,,0.0,,
N#CC1=C2Sc3ccccc3N2CCCC1=O,CID2322121,,,,,,0.0,0.0,,,,,,,0.0,,,
N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O,CID2322122,,,,,,,,,,,,,,0.0,0.0,,
c1ccc(-c2nc(N3CCCC3)nc3ccccc23)cc1,CID820574,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cnc(SC)nc1Nc1cccc2ccccc12,CID849417,,,,,,,,,,,0.0,,,,0.0,,
Cc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O,CID5172674,,,,,,,,,,,,,,,0.0,,
O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1,CID5154990,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1,CID2099188,0.0,0.0,,,0.0,,,,,,,,0.0,,,,
O=C1C=CC(=C2NN=C(SCC(=O)N3CCOCC3)O2)C=C1,CID5413321,,,,0.0,,,,,,,,,0.0,,,,
O=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,CID712506,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,,0.0
CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,CID2623034,0.0,,,,0.0,0.0,,0.0,,,0.0,,,,,,
O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc2ccccc12,CID819828,,,,,,,,,,,,,,,0.0,,
COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC,CID6617687,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc(=O)cc(-c2ccccc2)[nH]1)Nc1ccccn1,CID1252800,,0.0,,,,,0.0,,,,,,,,,0.0,
O=c1oc(-c2cccs2)nc2c1cnn2-c1ccccc1,CID692969,,0.0,,,0.0,,,,,,,,,0.0,,,
O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1Cl,CID2339636,,,,,,,,,,,,,,0.0,,,
O=C(NC(Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccco1,CID2468308,,,,,,,,,,,,0.0,,,,,
O=C1C=CC(=O)N1c1ccc(N2CCCCC2)cc1,CID512832,,,,,,,,,,,,,,,0.0,,
N#Cc1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1C#N,CID1923211,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2,CID970916,,,,0.0,,,0.0,,0.0,,,0.0,0.0,,0.0,,
COc1ccc(CC(=O)Nc2cccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1,CID1008969,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID3963592,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2nccs2)C1=O,CID5291793,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C,CID2204979,,,,,0.0,,,,0.0,0.0,,,0.0,,,,
O=c1cc(Nc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Br)cc1,CID3238184,,,,,,,,,0.0,,0.0,,,,,,0.0
COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1,CID2012106,,,,,,,,,,,,,,0.0,,,
CCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,CID5309481,,,0.0,,,,,,,,,,,,,0.0,
O=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2,CID971167,,,,,,,0.0,,0.0,0.0,,,,,,,
Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C)s2)cc1,CID3812266,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnnn1-c1cccnc1)NCc1cccs1,CID646086,,0.0,,,,,0.0,,,,,,,,,0.0,
Cc1sc2nc(COC(=O)C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)[nH]c(=O)c2c1C,CID4840272,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc3ccccc3o2)CC1,CID1521397,0.0,,0.0,,,,0.0,,,0.0,0.0,,,0.0,,,0.0
Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c(C)o1,CID1245848,,0.0,,,,,,,,,0.0,,,,0.0,,
Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,CID1245842,,0.0,,,,,,,,,,,0.0,,0.0,0.0,
O=C(CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1,CID656338,,,,,,,,,0.0,,,,,,,,
COc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2,CID767110,,,0.0,,,,,,0.0,,,,,,,,
Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1,CID841204,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)C(C#N)=C1Nc2ccccc2N1,CID5742508,,0.0,0.0,,,,,,,,0.0,,,,,,
Cc1cc(C2=CC(C)(c3cc(C)oc3C)N=C3N=C(C(F)(F)F)NN23)c(C)o1,CID5742509,,,,,,,0.0,,,,,,,,,,
O=C1C=Cc2ccccc2/C1=C/NCc1cn2ccsc2n1,CID5742505,,0.0,,,,,0.0,,,,,,,,,,
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)C(C#N)=C1Nc3ccccc3N1)n2CC,CID5742503,,,,,,,,,,,,,,,,,0.0
O=C(Nc1ccc2ccccc2c1)c1onc2c1CCCC2,CID850382,,,,,,0.0,,,,,,0.0,,0.0,,,
O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O,CID2997963,0.0,,1.0,,0.0,,,,0.0,,0.0,,0.0,,0.0,,
Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC(=O)N1,CID2997962,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,,,0.0
Cc1c(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c(=O)n(-c2ccccc2)n1C,CID2997967,0.0,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0,
CCn1c2ccccc2c2nnc(SCC(=O)N3CC(C)OC(C)C3)nc21,CID2997966,,,,0.0,,,,,,,0.0,,,,,,
N#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21,CID2997969,,,,,0.0,,0.0,,,0.0,,,,,0.0,,
Cc1cc(C)n(-c2ccc(N3CCOCC3)nn2)n1,CID3099054,,,,0.0,,,,,,,,,,,,,
O=C(NCc1ccccc1)N1CCC(n2cnc3cc(F)ccc32)CC1,CID646666,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
COc1cc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)ccc1-n1cnnn1,CID646664,,0.0,0.0,,,0.0,,,,,,,0.0,,,,0.0
CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1,CID2998438,,,0.0,,0.0,,,0.0,,,,,,,,,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1ccco1)C(C)C,CID2998439,,,,,,,,0.0,0.0,,0.0,,,,,,
CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccccc2)CC1,CID2766338,,,,,,0.0,,,,,,,,0.0,,,
O=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21,CID4664941,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(C(=O)Nc2cccnc2)cs1,CID1246640,,0.0,,0.0,0.0,,,,,,,,0.0,0.0,,,0.0
CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC1CCCCC1,CID2695328,,,0.0,,,0.0,,,,,0.0,,,,,,
O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1,CID2953969,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N(C(=O)NCc1ccccc1)C1=NCC(C)S1,CID5308166,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,,,
COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12,CID3400247,,,,,,,,,,,,,,,0.0,,
COCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2)c1C,CID2999781,0.0,,,,,0.0,0.0,,,,,,,,,0.0,
CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C,CID2999785,,,,,,,0.0,,,,,,,,,0.0,0.0
COc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1,CID2999784,,,,0.0,,,0.0,,,,0.0,,0.0,,,0.0,
O=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O,CID2999787,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1,CID2999786,,0.0,0.0,,,,,,,,0.0,,,,,,0.0
Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1,CID2999789,,,,0.0,0.0,,,,,,,,,,,,0.0
Cc1nn2c(CN(C(=O)COc3ccccc3)c3ccccc3)nnc2c2ccccc12,CID1511196,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1ccc2c(c1)nc1n2CCN(C(C)c2ccccc2)C1,CID2967520,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)C2C3C(=O)N(C4CCCCC4)C(=O)C3C3c4ccccc4C=CN23)cc1,CID665269,,,,,,,,,,,,,0.0,,,,
Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,CID665265,,,,,,,,,,,,0.0,,,,,
COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3,CID2563824,,,0.0,,0.0,,,,,,,,,,,,
Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,CID672053,0.0,,,,0.0,,,,,0.0,,0.0,0.0,,,,
CCOC(=O)c1c(C)nc2c(c1C)/C(=N/O)CC(C)(C)C2,CID5344000,,,,,,0.0,,,,,,,,,,,
O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2,CID3239230,,0.0,,,0.0,,,0.0,,,,,0.0,,,,
O=C1NC2(CCCCCC2)Cc2ccccc21,CID685425,,,,,,,,,,,0.0,0.0,,,,,
Cc1cc(C)n(-c2cc(N3CCOCC3)nc(-c3ccccc3)n2)n1,CID652393,0.0,0.0,0.0,,,,,,,,,,,,0.0,,
O=C(COc1cccc(-n2cnnn2)c1)N1CCOCC1,CID652396,,,0.0,,,,0.0,,,,,,,,,,
Cc1sc2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C,CID652395,,,,0.0,,,,,,,,,0.0,,,,
Cc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1,CID652398,,,,,0.0,,,,0.0,0.0,,,0.0,0.0,,,
O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1,CID16192143,,,,,,,,,,,,,,,0.0,,
O=C1CN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2N1,CID2090916,,,,,,0.0,,,,,,,,,,,
C1CCN(c2nc3nonc3nc2N2CCCC2)C1,CID698541,,0.0,0.0,,,,,,,,,,,,,,
CCOc1ccc2nc(Nc3nc(=O)c4c([nH]3)CCC4)nc(C)c2c1,CID707172,,0.0,0.0,,,,0.0,,,,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2ccccc12,CID2403391,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(=O)N1CCCN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1,CID586929,,,,,,,,,0.0,,,0.0,,,,,
COc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1OC,CID651284,,,,,,,,0.0,,,,,0.0,,,,
CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2,CID678644,,,,0.0,,,0.0,,,,,,,0.0,,,
Cc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1,CID651286,,,0.0,0.0,,,,,,,0.0,,,,,,
c1ncn(CCOc2ccc3c(c2)CCC3)n1,CID976199,,,,,,,0.0,0.0,,,,,,,,,
Clc1ccc(SCCn2cncn2)cc1,CID976195,,,0.0,0.0,,,,,,,,,,,,,
N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1,CID2841835,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(NCC2CCOC(C)(C)C2)cc1,CID665237,,,,,,,0.0,,,0.0,,,,,,,
CCCCC1(C)N=c2ccccc2=C2Nc3ccccc3N21,CID5981432,,,,,,0.0,,,,,,,,,,,
Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1,CID2997551,0.0,,,,0.0,,,,,,,,,,,,
O=c1c2ccccc2nc(/C=C/c2ccccc2)n1CCc1ccccc1,CID5738061,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC,CID655622,0.0,,,,,,,0.0,0.0,0.0,,0.0,,,0.0,,
CCn1c(SCC(=O)OC2CCCCC2)nc2ccccc2c1=O,CID655621,0.0,,,,,,0.0,,0.0,,,,,0.0,0.0,,0.0
O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCCCC1,CID3239434,,,,,,,,,0.0,,,,,,,0.0,
S=C1SCN(Cc2ccccn2)CN1Cc1ccco1,CID3242906,,0.0,0.0,,,,,,0.0,0.0,,,,,,,
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1,CID3242905,,0.0,0.0,,,,,0.0,0.0,,,,,,,,
COCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,CID3242901,,,,,,,,,,,,,0.0,,,,0.0
COc1ccc(N2CCN(CCCNC(=O)c3cc4sccc4n3C)CC2)cc1,CID3242909,0.0,,0.0,,,,,0.0,,,,0.0,,,,0.0,
CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCC3)ccc21,CID5308459,,,0.0,,,0.0,0.0,0.0,,,,0.0,,,,0.0,
O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,CID5308457,,,,,,,,0.0,,,,,,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,CID5308455,,,,,,,0.0,,,,,,,,,,
CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,CID5308453,,,,,,,,0.0,,,0.0,,0.0,,,,
Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)no1,CID2055082,,,,,,,0.0,0.0,,,,,,,,,
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1,CID2055089,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4c(C)noc4C)cc3C2=O)cc1,CID2116959,,,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,,0.0,,
Cc1cccc(C)c1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1,CID2116956,,,,,,,,,,,0.0,,,,,,
CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C,CID5307732,,,0.0,,,,,,,,,,,,,,
Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1,CID1028457,,,,,,,,,0.0,,0.0,,,,,,
Cc1cnc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1,CID2379402,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N,CID1519524,,0.0,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,
CCOC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)o1,CID1519528,0.0,,,,,,,,0.0,0.0,0.0,,,0.0,,,
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1,CID1071284,,,,,,,,,,,,,,0.0,,,
O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,CID2925401,,,,,,,,,,,,,,,0.0,,
CCn1cnc2c1c(=O)n(Cc1csc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1,CID2999405,0.0,,,,,,,,,,,,,,,,
CCOC(=O)C1SC2(C(F)(F)F)CC1(O)c1c(C)cc(C)nc1O2,CID2960051,,,,,,,,,,,,,,,,,0.0
Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1,CID3206377,,,,,,,,,,0.0,0.0,,,,,,
O=C(O)C1CCCN1C(=O)Oc1ccccc1,CID564997,,,0.0,,,,,,0.0,,,,0.0,0.0,,,
Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1,CID2437300,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)N3CCc4ccccc43)cc2)n1,CID2678419,0.0,0.0,,0.0,,,0.0,0.0,,,0.0,,,,,,
CCOC(=O)C1CCCN(c2c(N3CCC(N4CCCCC4)CC3)c(=O)c2=O)C1,CID5309729,0.0,,,0.0,,,,,,,,,,,,,
O=C(CC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,CID5309726,,,0.0,,,,,,,,,,,,,,
CCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,CID2832013,,,,,,,,,,,,,,0.0,,,
CCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1,CID5309720,0.0,,,0.0,,,,,,,,,,,,,
COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O,CID1256576,,,,0.0,,,0.0,,0.0,0.0,,,,0.0,,,0.0
O=C(Nc1nccs1)c1cccc(NC(=O)C2CC2)c1,CID893369,,0.0,,0.0,0.0,,,,0.0,,,,0.0,,,,
Cc1ccc(SCCC(=O)N2CCCC2)cc1,CID893368,,,,,0.0,,,,,0.0,,,0.0,,,,
CCCN1C(=O)SC(CC(=O)Nc2cccc3ccccc23)C1=O,CID3155764,,,,,,,,,0.0,,,0.0,,,,,
O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,CID654889,,0.0,0.0,,,,,0.0,0.0,,,0.0,0.0,,,0.0,
CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-],CID2837738,,,,,,,,,,,,,,,,0.0,
CC1=[N+]([O-])C2(N)CCc3nonc3C2(O)C1,CID2837735,,,,0.0,,,,,,,,,,,,,
Nc1ccc(C2CCCc3nonc32)c2nonc12,CID2837731,,,,0.0,,,0.0,,,,,,,,0.0,,
CC1=NOC(=O)/C1=N\Nc1c(Cl)cccc1Cl,CID6342697,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1ccccc1)N1CCN(C2CCCCCCC2)CC1,CID777562,,,,,,,,,,,,0.0,,,,,
CCn1c2ccccc2c2cc(C3C(C#N)=C(N)Oc4n[nH]c(COC)c43)ccc21,CID2961901,,0.0,,0.0,,,,,,,,0.0,,,,0.0,0.0
CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,CID3190117,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,CID2979368,,,0.0,,,,,,,,,,,,,,
CCCCN1C(=O)CN(CCc2ccccc2)C(=O)C1c1ccc(OC)cc1,CID3243287,,,,,0.0,,,,0.0,,,,,,,,
CCN1CCCC1CNC(=O)CSCc1nc(-c2ccccc2C)oc1C,CID3243283,,,,,,,,0.0,,,,,0.0,,,,
CCCCn1c(=S)[nH]c2c(oc3ccc(Cl)cc32)c1=O,CID3243282,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1,CID3243281,,,,,0.0,,,,0.0,,,,,,,,
Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccn4)CC3)cn(C3CCCC3)c(=O)c21,CID3243288,,0.0,,,,,,,,,0.0,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1,CID1257623,,,,0.0,,,,,,,,,,,,,0.0
O=c1c2cccc3c(N4CCOCC4)ccc(c32)c2nc3ccccc3n12,CID657478,,,,,,,0.0,,,,0.0,,,,,,
O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1,CID2980561,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,,,
CN1C(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C1=O,CID2980567,0.0,,,0.0,,,,,0.0,,,,,,,,0.0
COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(F)c3)C2)cc1C,CID16189068,,,,,,,,,,,,,,0.0,,,
COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1,CID5524036,,,,,,,,,,,,,,,0.0,,
c1ccc(C(CN2CCOCC2)c2ccccc2)cc1,CID240345,0.0,,0.0,0.0,,,,,,0.0,,,,,,,
CCOc1ccc(/N=C(/NC#N)SCC(=O)NC2CC2)cc1,CID660846,,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,,
Nc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1,CID2241597,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,0.0,
Cc1cc(C(=O)N2CC(C)CC(C)C2)n(-c2ccccc2)n1,CID5307799,,0.0,,,,,,,,,,,0.0,,,,
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCC1CCCCC1,CID2543111,0.0,,0.0,,,,,,,,,,,,,,
Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O,CID3242156,,,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0
CCN1CCN(CCCNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)CC1,CID3236194,,,,,,,0.0,,0.0,,,,,,,,
Cc1nc2c(C(=O)N3CCCC3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl,CID3236192,0.0,,0.0,,,,0.0,,,,,,0.0,,,,0.0
O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1cccnc1,CID3236191,,,,0.0,,,0.0,,,,,,,,,,
COc1ccc(OC)c(C(=O)COC(=O)c2cc(C)oc2C)c1,CID2431045,0.0,,,0.0,,,,0.0,0.0,,,,,,0.0,0.0,0.0
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3237245,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)C4CCCCC4C3=O)cc21,CID2921875,,,,,,,,,,,,0.0,,,,,
COc1ccc2c(c1)C1(Nc3ccccc3C(=O)N1c1ccccc1)C(=O)N2,CID2921876,,0.0,0.0,0.0,0.0,,,,,,0.0,0.0,,,,,
CCc1nnc(SCC(=O)NC2CCCCC2)nc1CC,CID3238547,,0.0,,0.0,,,,,,0.0,0.0,,,,,0.0,
O=C1Nc2ccccc2C12OCCS2,CID354665,,,,0.0,0.0,,,,,,,,,,,,
O=C(NCC(=O)N(CCc1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,CID650641,,,,,,,0.0,0.0,,,0.0,0.0,0.0,,,,0.0
Cn1cnnc1SCC(=O)N1CCCc2ccccc21,CID599476,,,,,,0.0,,,,,,,,,,,
COc1ccc(CCNC(=O)CSc2ccccn2)cc1,CID2646355,,,,,,,,,,,,,,,0.0,,
CC1(C)SC(N/N=C/c2cccs2)=NC1=O,CID1204167,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(OCC)c(C2C3CCCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1,CID2826872,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)cc1OC,CID947841,,,,,,,,,,,,,,,0.0,,
CN(C)c1nc(N)nc(-c2cccnc2)n1,CID740942,,0.0,,,,,0.0,,,,,,,,,,
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,CID4618135,,,,,,,,,,,,,,,0.0,,
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)cc1,CID2553279,0.0,,0.0,,,,,,,,0.0,,,,,0.0,0.0
On1c(-c2ccco2)nc2c1CCc1nonc1-2,CID791084,,,0.0,0.0,,,,,0.0,,,,,,,,
CC(C)Oc1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1,CID2888622,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccnc1)OC1CCCCC1,CID694464,,,,,,,,,,,,,,0.0,,,
O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,CID2537337,,,,,,,,,,,0.0,,,,,,
COC(=O)C1=C(NC(=O)c2cccs2)CCS1,CID3239430,,,0.0,0.0,,,0.0,,,,,,,,,,
Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1,CID3240171,,,,,0.0,,,,0.0,,0.0,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1,CID3240178,,,0.0,,0.0,0.0,,,,,,,0.0,,,,0.0
CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,CID1055954,,,,,,,,,,,0.0,,,,,,
CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,CID3239081,,,0.0,,,,,0.0,,,,,,,,0.0,0.0
N#Cc1c(NC(=O)CSC2=NCCS2)sc2c1CCCC2,CID645794,,,,,0.0,,,,,0.0,,,,,0.0,,
Cc1ccc(NC(=O)NC(=O)COc2ccc(Cl)cc2Cl)c(C)c1,CID2500686,,,,,,,,,,,,,,,0.0,,
COCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12,CID714434,,0.0,,,,,,,0.0,,0.0,,,,,,0.0
C/C(=N\NC(=O)Cc1cccn1C)c1ccc2ccccc2c1,CID761619,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1,CID1205484,,,,,,,,,,,,,,0.0,,,
Cc1sc2ncnc(SCC(=O)NC3CC3)c2c1C,CID848640,,,,,,0.0,,,,,,,,0.0,0.0,,
C1CCC2=NCCCN2CC1,CID81184,,,,,,,,0.0,,,,0.0,,,,,
COc1ccc2oc(=O)c(-c3ccccc3C(=O)N3CCOCC3)cc2c1,CID1206147,,,,,,,,,,,,,,0.0,0.0,,
O=C(O)C1CCCCC1C(=O)NCCC(c1ccccc1)c1ccccc1,CID2886069,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,CID3243529,0.0,,,,,,,,0.0,,,,,,,,0.0
FC(F)(F)c1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1,CID16189142,,,,,,,,,,,,,,0.0,,,
O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21,CID1096301,0.0,,0.0,,0.0,,,,,,0.0,,0.0,,,,
CCCc1cc(=O)nc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1,CID2558285,,,,,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,0.0
O=C(Nc1ccc2c(c1)OCCO2)C1CCC1,CID1245313,,,,0.0,,,,0.0,,0.0,0.0,,0.0,,0.0,,
Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1,CID2453287,,,,,,,,,,,,,,0.0,,,
O=C(CC1CCCCC1)NCc1cn2ccsc2n1,CID3243522,,0.0,,,0.0,,,0.0,,,,,0.0,,,,
COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O,CID7118245,,,,,,0.0,,,,,,,,0.0,,,
CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,CID2854448,,,,,,,,,,0.0,,,,,,,
Cn1c(Cc2csc(N)n2)nnc1SC/C=C/c1ccccc1,CID2147269,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,,,,,
Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1,CID2398944,,,,,,,,,0.0,,0.0,,,0.0,,,
Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1,CID2187236,,,,,0.0,,,,0.0,,,0.0,,,,,
CC1(C)Cc2c(c(N3CCCC3)[nH]c(=S)c2C#N)CO1,CID1391478,,,,,,,,,,0.0,0.0,,,,,,
Cc1cc(C)c(C#N)c(N2CCSCC2)n1,CID660011,,0.0,,,,,,,,,,,,,,,0.0
CCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1,CID1569741,,,,,,,,,,,,0.0,,,,,
O=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1,CID800098,,,,,,,,,,,,,,0.0,,,
CC1(C)CC2(CC(C)(C)N1)OC(=O)N1CCc3ccccc3C12C,CID4265250,,,0.0,0.0,,,,,,0.0,,,0.0,,,,
c1ccc2c(-c3ccncc3)c[nH]c2c1,CID644354,,,,,,0.0,0.0,0.0,,,,,,,,0.0,
CNC(=O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O,CID934644,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(N)c(C(=O)N(c3ccccc3)c3ccccc3)sc2n1,CID1023409,,,,,,,,,,,0.0,,,,,,
O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1,CID2401953,,0.0,0.0,,,,,,,,,,,,,,
O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1,CID661364,0.0,,,,,,0.0,,,,0.0,,,,,,0.0
Cc1noc(C)c1COC(=O)CCCc1c[nH]c2ccccc12,CID2412841,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,,,,,,,0.0
CC(=O)Nc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1,CID2412845,,,,,,,,,,,,,,0.0,,,
COc1cc2c(cc1OC)-c1cc(OCCN3CCOCC3)nc(=O)n1CC2,CID666085,,,,0.0,,,,,,0.0,,,,,,,
Cc1cc2c(c(=O)n1C1CC1)C(c1cccc(Cl)c1)C(C#N)=C(N)O2,CID666086,,,,,,,,,,,,,,,,0.0,0.0
Cc1cc(=O)oc2cc(OCC(=O)NCc3cccnc3)ccc12,CID666087,,,0.0,,,0.0,0.0,,,,,,,,,0.0,
Cc1[nH]c(N2CCN(C)CC2)nc(=O)c1Cc1cccc2ccccc12,CID666080,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,,
O=C1CCCN1CCCN1C(=O)NC(Cc2ccccc2)C1=O,CID666083,,0.0,,,,,,,,,,,,,,,0.0
Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)c(C)c1,CID6105300,,,,,,0.0,,,,,,,,,,,
O=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCN1CCOCC1,CID623769,,,0.0,,,,,,0.0,,,,,,,,0.0
O=C(c1cccc2c1-c1ccccc1/C2=N\O)N1CCCCC1,CID5310796,,,,,,0.0,,,,,,,,,,,
Cc1c(NC(=O)C2=CNN3C2=NC(c2ccco2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,CID5310797,,,,,,,,,,,,0.0,,,,,
CCOC(=O)C1(C#N)C(c2ccsc2)C(C(N)=O)N2C=C(C(C)=O)C=CC21,CID658017,0.0,,,,,,,,,,,,,,,,
CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C,CID658010,0.0,,,,,,,0.0,,0.0,,,,,,,
C=CCNc1sc(C(=O)C2CC2)c(N)c1C#N,CID658011,,0.0,,,,,,0.0,,,,,,0.0,,,
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCSc1nc2ccccc2o1,CID658019,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21,CID653778,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,,0.0,,,0.0,0.0
Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1C,CID2084794,,,,,,,,,,,,,,0.0,,,
CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1,CID653772,,,,,,0.0,,,,,,,,,,,
COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1,CID653771,,0.0,,,,,,0.0,,,,,,,,,
COc1ccc(-c2cc(NCCc3ccncc3)n3ncnc3n2)cc1,CID649273,,0.0,,,,,,,,,,,,,,,
Clc1ccc(C(c2nnnn2C2CCCC2)N2CCSCC2)cc1,CID649276,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,
CC1CCCCN1C(=O)c1ccccc1NC(=O)c1ccco1,CID649278,,,0.0,,,,0.0,,0.0,,0.0,,,,,,0.0
O=C(c1cccnc1)N1CCN(C(=O)c2cccs2)CC1,CID717145,,0.0,,,,,,,,,,,,,,,
CC(=O)OC(C#CCN1CCOCC1)c1ccccc1,CID581744,,,,,,,,,,,0.0,,0.0,,,0.0,0.0
Cc1cc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)no1,CID655390,,,,,,,,,0.0,,,0.0,,,,0.0,
O=C(CN1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,CID655391,,0.0,0.0,,,,,,,,0.0,,,,,0.0,
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC(c3nc(-c4cccnc4)no3)C2)cc1,CID655394,,,0.0,,,,,,,,,,,,,,
CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1,CID589574,,,,,,0.0,,,,,,,,,,,
Cc1c(C)n(C)c2ccc(C(=O)NCc3cccs3)cc12,CID3641574,,,,,0.0,,,,,,,,,,,,
Cc1nnc(SCc2cc(=O)n3[nH]cnc3n2)s1,CID938793,,0.0,,,,,,,,,,,,,,0.0,
CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C,CID2553947,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC,CID5159787,,,,,,0.0,,,,,,,,,,,
CN1C(=O)CS(=O)c2ccc(C(=O)NC3CC3)cc21,CID4092736,,,,0.0,,,,,,,,,0.0,,,,
O=C(Oc1ccccc1-c1csnn1)c1cccs1,CID1471814,,,,,,,,,,,,,,0.0,0.0,,
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(O)COCC2CCCO2)CC1,CID2999219,,,,,,,,,,,,,0.0,,,,
O=C(COc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID649895,,,,0.0,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3COCCO3)C2)cc1,CID649897,,,,0.0,,,,,,,,,,,,,
O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1,CID5056270,0.0,1.0,,,,,,,,,,,,,,,
COc1ccc(-c2nnc(SCCc3ccccc3)n2N)cc1,CID734990,,,,,,,0.0,,0.0,,0.0,,,,,0.0,
S=C(NCCCn1ccnc1)NC1CCCCC1,CID2918257,,,,,,,,,,,,,,,0.0,,
Cn1c2c(c3ccccc31)CC/C2=N\O,CID756512,,,,,,,,,,0.0,,,0.0,,,,
CC(=O)Nc1ccc(/C=N/N2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc1,CID5106961,,,,,,,,,,,,,,,0.0,,
O=C(NCC(=O)N(c1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1)c1ccco1,CID654045,,,0.0,,,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,
COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C,CID654043,0.0,,,,,,0.0,0.0,,0.0,0.0,,,,,0.0,0.0
O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID1262175,0.0,,,0.0,0.0,,,0.0,,0.0,,,,0.0,0.0,,
CCCC[n+]1cc(/N=C(\[O-])OC)on1,CID9595210,,0.0,,,,,,0.0,,,,,0.0,,,,0.0
CO/C([O-])=N/c1c[n+](-c2ccc(C)cc2)no1,CID9595211,,,,,,,0.0,0.0,,,,,,,,,
c1ccc2c(c1)ncc1cccn12,CID67476,,,,,,,,,,,,,0.0,,,0.0,
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCc3cccnc3)C2=O)cc1OC,CID5389719,,,,,,,0.0,0.0,0.0,,,,0.0,,,,
O=c1c2ccccc2nnn1COc1ccc(Cl)cc1Br,CID2115912,,,,,,,,,,,,,,,0.0,,
CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1ccccn1)(C2)C3,CID2955990,,,,,,,,,,,,,,,0.0,,
COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nc2c(s1)CCCC2,CID2955994,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1,CID1179381,0.0,,,,0.0,,,,0.0,,,0.0,,,0.0,,
COC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)N(C)C)c1C,CID651815,,,,0.0,,,,,,,,,0.0,,,0.0,
COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)c1OC,CID651508,0.0,,,,,0.0,,,0.0,,,,,0.0,,,
CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1,CID2618781,,,,,,,,,,,0.0,,,,,,
CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CID2804,,,,,,,,,,,,0.0,,,,,
c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,CID2028808,,,,,1.0,,,,,,0.0,,0.0,,,,
COc1cccc(OCc2nc3ncc(Br)cc3[nH]2)c1,CID664078,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C1CCCCC1,CID2474950,,,,,,,,,0.0,,,,,,,,
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1,CID2958440,,0.0,0.0,,0.0,,,,,,,0.0,,,,,
CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(CC(C)C)s2)[nH]c1=O,CID2165075,,,,,,,,,,0.0,,,,,,0.0,
O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1,CID2165076,0.0,,,,0.0,,0.0,,0.0,0.0,,,,,,0.0,0.0
CCOC(=O)Cc1csc(SCc2nc(=O)c3ccccc3[nH]2)n1,CID2571083,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,
COCCn1c(C)cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,CID2998150,,,,,,,,,0.0,0.0,,,,,,,
N#CC(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)=C1Nc2ccccc2N1,CID5692638,,,,,,,,,,0.0,,,0.0,,,,
Cn1c(SCC(=O)NC2CC2)nnc1-c1ccco1,CID655615,,,,,,,0.0,,,,,,0.0,,,,
O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1,CID739004,,,,,,,,,,,,,,0.0,0.0,,
CC(C)CCNC(=O)CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,CID648709,0.0,,,,,,,,,,,,,,,,
O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccnc2)CC1,CID3239378,,,,,,,0.0,,,,,,,,0.0,0.0,
CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC,CID3239379,,,,,0.0,,,,0.0,0.0,0.0,,,,,0.0,
CCCN1C(=O)C(NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,CID2962169,,,,,0.0,,,,0.0,,,,,,,,0.0
c1c2c(cc3sc(N4CCOCC4)nc13)OCO2,CID3245604,,,,,,,,0.0,0.0,,,,,,,,
CC(=O)Nc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1,CID2920453,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,,,0.0
Cc1nn(CC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1Br,CID2950862,,,,,,,,,,,,,,,,,0.0
Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O,CID1271699,,,,,,0.0,,,,,,,,,,,
Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1,CID2128152,,0.0,,,0.0,,,,,,0.0,,,,,0.0,
O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1,CID3241158,,,,,0.0,,,,,,0.0,,,,,,
O=C(C1CCC(=O)N1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1,CID3241155,0.0,,,,,,0.0,0.0,,,0.0,,,,,,
O=C(c1cnc2sccn2c1=O)N1CCc2ccccc2C1,CID3241157,,,,,,0.0,0.0,0.0,,0.0,0.0,,,,,,
CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N,CID3238094,,,,0.0,,,,,0.0,,,0.0,,,,,
CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1,CID3557185,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)OCCNC(=O)c2ccncc2)cc1OC,CID2132792,,,,,,,,,,,,,,0.0,,,
CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1,CID3249852,,,,,,0.0,,,,,,,,,,,
O=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,CID2570816,,,,,,,,,,0.0,0.0,,,,0.0,0.0,
N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1ccc(Cl)cc1,CID5738182,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,CID2787525,0.0,,,0.0,0.0,,0.0,,0.0,,,0.0,,,,,0.0
O=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccco1,CID2417768,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,CID5348787,,,,,,0.0,,,,,,,,,,,
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,CID4045703,,,,,,,,,,,,,,,0.0,,
O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2,CID1040138,,,,,,,,,,,,,,0.0,,,
O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1/N=C/c1cccc(O)c1,CID2927906,,,,,,0.0,,,,,,,,,,,
Cc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1,CID3235731,0.0,,0.0,0.0,,,0.0,,,,,,,,,,0.0
Cc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1,CID3243590,,,,,0.0,,,,,,0.0,,,,,,
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ncccn2)CC1,CID4071808,,0.0,0.0,,,,,,,,,,,,,,
C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C,CID2767976,,,,,,0.0,,,,,,,,,,,
CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1,CID890395,,,,,,,,,,,0.0,0.0,,,0.0,,
O=C(Nc1cccnc1)c1c(O)n(Cc2ccccc2)c2c(c1=O)CCCC2,CID660564,,,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)nc21,CID660567,,,,0.0,,,,,,0.0,,,,,,,
Cc1cc(NC(=O)CSc2nc(-c3cccnc3)ccc2C#N)no1,CID660561,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,0.0,,
NC(=O)c1oc2ccccc2c1NC(=O)CN1CCCCC1,CID660563,0.0,0.0,,,0.0,,0.0,,,,,0.0,,,,0.0,
Cc1cc(=O)oc(C)c1C(=O)NCC1CCCO1,CID660568,,,,,,,,,,,,,,,,0.0,0.0
C=CCn1c(N)c(C(=O)N2CCN(C)CC2)sc1=S,CID752646,,,,,,,0.0,,,0.0,,,,,,,
O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)N1CCOCC1,CID5455800,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2ccncc2[nH]1)Nc1ccccc1C(F)(F)F,CID3236643,0.0,,,,0.0,,,,,0.0,,,,,,,0.0
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCc2ccccc2)C1=O,CID6222420,,,,,,,,,,,,,,,0.0,,
Cc1cc[n+](C2=NC(=O)N(c3ccccc3)/C2=C/[O-])cc1,CID5403726,,,,,,,,,,,0.0,,,,,,
Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1,CID1871747,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2,CID619179,,,0.0,,,,,,,,,,,,,,
CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2,CID1090892,,,0.0,,,,,0.0,,,,,,,,0.0,
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1,CID1090897,,,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0
CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1,CID1090894,,,,,,,,0.0,,0.0,,0.0,,,0.0,,0.0
O=c1oc(-c2cccs2)nc2sc3c(c12)CCCC3,CID690917,,,,,,,,,,,,,,0.0,,,
On1onc2c3cc(-c4ccccc4)nc3ccc21,CID690911,,,,,,,,0.0,,0.0,,,,,,0.0,
O=C(CSC1=NCCS1)NC1CCCC1,CID2351079,,,,,,0.0,,,,,,,,,,,
O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,CID2979041,0.0,,,,,,,,,,,,,,0.0,,
Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1,CID9551448,,,,,,0.0,,,,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1,CID2965660,0.0,,,,,,,,0.0,,0.0,,,,,,0.0
COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1,CID9551446,,,,,,,,,0.0,,,0.0,,,,,
Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,CID9551441,,,,,,,,,,0.0,0.0,,,,,,
CC/N=C1\SC(C(=O)NCCc2ccccc2)CC(=O)N1CC,CID661614,,,,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,,,
CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CID661615,,0.0,0.0,0.0,,,,,,,,,,,,,
COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1,CID661611,,,,0.0,,,,,,,,,,,,,0.0
O=C(CNC(=O)c1ccco1)OCN1C(=O)c2ccccc2C1=O,CID3243168,,,,,,,,0.0,,,,,,,,,
O=C(Nc1nnc(/N=C/c2ccco2)s1)c1ccc(F)cc1,CID3243169,0.0,0.0,,,0.0,0.0,0.0,,,,,,,,,0.0,
Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1,CID2965665,0.0,,,,,,,,,,,,,0.0,,,0.0
CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)C1,CID3236012,,,,,,,,,,,,0.0,,,,,
O=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccccn2)CC1,CID3236019,,,,,,,,,,,,,0.0,,,,
CCOC(=O)c1sc2nc(CSc3ccccc3Cl)[nH]c(=O)c2c1C,CID2478567,,,,,,,,,,,,,,,0.0,,
O=c1c2ccsc2ncn1Cc1ccccc1F,CID3706418,,,,,,0.0,,,,,,,,,,,
Cc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,CID827636,,,,,,0.0,,,,,,,,0.0,,,
Cc1ccc(C(=O)O/N=C/C2=C(Cl)c3ccccc3CC2)cc1,CID3421589,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1,CID1254872,,,,0.0,,,0.0,,,,,,,,,0.0,
COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1,CID2106188,,0.0,,,,,0.0,,,,,,0.0,,,,
O=c1cc(/N=C/c2coc3c(ccc4ccccc43)c2=O)[nH]c(=S)[nH]1,CID951493,,,,,,,,,,,,,,0.0,,,
Cc1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c(=O)c1-c1nc2ccccc2n1C,CID1286930,,,,,,0.0,,,,,,,,,,,
O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,CID3205309,,,,,,,,,0.0,,,,,,,,
O=[N+]([O-])c1cc(-n2ncnc2-c2cccs2)ccc1F,CID741930,,,,,,0.0,,,,,,,,,,,
COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)cc1,CID9550717,,,,,,,,,,,,0.0,,,,,
COc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc23)cc1,CID9550715,,,,,,0.0,,,,,,,,,,,
Cc1nnc2sc(-c3csc4c3CCCC4)nn12,CID2145561,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,,,
O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21,CID1405137,,,,,,,,,,,0.0,,,,,,
CC(=O)c1c(N2CCCC2)[nH]c(-c2ccccc2)nc1=S,CID691299,,,,,,,,,,,0.0,,,,,,
CC1(C)CC(=O)C(=C(N)NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1,CID691297,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,CID6237023,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1,CID2374138,,,,0.0,,0.0,,,0.0,,0.0,0.0,0.0,,,,0.0
Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(N2CCOCC2)c1,CID803852,0.0,,,,,,,,,,,,,0.0,,,
O=C1NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)N1,CID1333336,,,,,,,,,,,,,,0.0,,,
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID2574588,,,0.0,,0.0,,0.0,,,,0.0,,,,,,0.0
Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1,CID696986,,,,,,0.0,,,,,,,,,,,
O=C(NCCOc1ccc(F)cc1)c1ccccc1-c1ccccc1,CID1965190,,,,,,0.0,,,,,,,,,,,
O=c1c(Cl)c(NCCO)ncn1-c1ccccc1,CID2207638,0.0,,,,,,0.0,,0.0,0.0,,,,,,,0.0
COCCNC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,CID1568335,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nncn2C)cc1,CID4129801,,,,,,,,,,,,,,0.0,,,
COc1cccc(OCCCCCN2CCOCC2)c1,CID2232783,,,,,,0.0,0.0,0.0,,0.0,0.0,,,,,,0.0
Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N,CID1021305,0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,,
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1,CID3240451,,,,0.0,,,,,,,,,,,,,0.0
O=C(NCC1CCCO1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,CID3240450,,,,0.0,0.0,,,0.0,,,0.0,,,,,,
CN(CCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)Cc1ccccc1,CID3240457,,,,0.0,0.0,0.0,,,,,,,,,,0.0,0.0
CC(NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,CID16196421,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1cnccn1)c1ccc(OC(=O)c2ccccc2)cc1,CID1332468,,,,,,,,,,,,,0.0,,0.0,,
Nc1ncc(-c2cc3ccccc3oc2=O)s1,CID666986,,,,0.0,0.0,,,,,,,,0.0,,,,0.0
COC(=O)c1cc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c(C)o1,CID666982,,,,0.0,,0.0,0.0,,,,,,0.0,,,,0.0
Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CC(=O)c2ccccc2)n(C)c1=O,CID666989,0.0,,,,,,0.0,,,,0.0,0.0,,,,,0.0
CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1,CID666988,0.0,,,,,,0.0,,,,,,,,,,
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(C(=O)O)[nH]c2ccccc12,CID934111,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccccc1)NCCSCc1ccco1,CID651015,,,0.0,,0.0,,,0.0,,,,,,,,,
CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)n2)CC1,CID651014,,,,,,,,,,,0.0,0.0,,,,,0.0
Cc1sc(NC(=O)c2ccco2)c(C(=O)c2ccc(Cl)cc2)c1C,CID1206485,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2csc(NC(=O)COC(=O)c3ccco3)n2)cc1,CID2413699,,,,,,,,,,,,,,0.0,,,
CC(C)COCC1CC2(CC(C)C(=O)CC2=O)C(=O)O1,CID645558,,,,,,,,,,,,,,,,,0.0
CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21,CID1458607,,,,,,,,,,0.0,0.0,,,,,,
O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1,CID2853693,0.0,,,,0.0,,0.0,,0.0,,0.0,,,,,,
Cc1cc2c(c(=O)n1Cc1ccccn1)C(C(C)C)C(C#N)=C(N)O2,CID666366,,0.0,,,,,0.0,,0.0,,,,,,,0.0,
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2ccccc2c1,CID1313521,,,,,,,,,,,,,,0.0,,,
O=S(=O)(C(=CNc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,CID2142012,,,,,,,,,,,,,,0.0,0.0,,
Cc1nnc(SCSc2nnc(C)s2)s1,CID664740,,,,,0.0,,,,,,,,,,,,
Cc1ccnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1,CID6403881,,,,,,,,,,,,,,,0.0,,
CC(C)(CNC(=O)CN1C(=O)c2ccccc2C1=O)CNC1=NS(=O)(=O)c2ccccc21,CID650366,,0.0,,,0.0,0.0,0.0,,0.0,,,,0.0,,,0.0,
O=C(NCC1CCCCC1)C1CCCN(C(=O)NC2CCCCC2)C1,CID648462,0.0,,,,,0.0,,0.0,,,,0.0,,,,0.0,
CCN(Cc1ccccc1)C(c1ccncc1)c1nnnn1C(C)(C)C,CID648463,,0.0,0.0,,,,,,,,0.0,,,,,,
Cn1c2c(c(=O)n(C)c1=O)CN(CC1CCCO1)CN2,CID648460,,,,0.0,,,,0.0,0.0,,,,,,,,
CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCc2ccccc2)=C(C)N1,CID2941034,,,0.0,,0.0,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0
COCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1,CID655215,,,0.0,,0.0,0.0,0.0,,0.0,,,0.0,,,,,
c1ccc(CN2CCN(CCCNc3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1,CID5307582,,0.0,,,,,,,,,,,,,,,
COc1ccc(C(C)=O)cc1COC(=O)c1c(C)noc1C,CID2535734,,,0.0,,,0.0,0.0,,0.0,,,,0.0,,,,
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12,CID5307588,0.0,,0.0,,,0.0,0.0,0.0,,,,,,,,,
Cc1ccc(NC(=O)c2c(C)nc(Nc3nc4ccccc4o3)nc2C)cc1,CID655219,,0.0,,0.0,,,,,,,,,0.0,,,,
COc1ccc(CC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,CID3238757,,0.0,,,,0.0,,0.0,,0.0,,,,,,,
Cc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2,CID972338,,0.0,,,,,0.0,,0.0,,0.0,,0.0,,,0.0,0.0
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1,CID3238752,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0
CC1CCN(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1,CID3238751,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCOCC1,CID3238759,,0.0,0.0,0.0,,,,,0.0,,,,0.0,,,0.0,0.0
C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1,CID871690,,,,,,0.0,,,,,,,,,,0.0,
O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID2158895,0.0,,,,0.0,,,,0.0,,,0.0,,,,,0.0
N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12,CID3241993,,,,,,,,,,,,,,,,0.0,
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCOc3ccccc3Cl)ccc21,CID4918925,,,,,,,,,,,,,,,0.0,,
CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O,CID3237513,,,,,,,,,,,,,0.0,,,,
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)nc1,CID3237515,,0.0,,0.0,,,,,,,,,,,,,
O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2,CID5309174,,,0.0,,,,,,,,,,0.0,,,,
Cc1cc(NC(=O)COc2ccc3oc4ccccc4c3c2)no1,CID2109478,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,,0.0
COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,CID5694222,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1,CID5309178,0.0,0.0,,,,,,,,,,,,,,0.0,0.0
O=C(NCc1ccco1)C1CCN(C(=O)Cc2ccccc2)CC1,CID2300988,,,,,,,0.0,,0.0,,,,,,,,
O=C(Nn1c(C2CCC2)nc2ccccc2c1=O)c1cccs1,CID1457777,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(CSCC(=O)N(C)c3ccccc3)[nH]c(=O)c2c1C,CID2496360,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccccc2)cc1,CID681024,,,,,,,,,,,,0.0,,,,,
Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1,CID1263108,,,0.0,,,,,,,0.0,,0.0,0.0,,0.0,,
COc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC,CID3239886,,,,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0,
Cc1cccc(-n2cnc(C(=O)Nc3cccnc3)c2)n1,CID1491423,,,,,,,,,,,,0.0,,,0.0,,
CC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1,CID3239880,0.0,,0.0,,,0.0,,,,,0.0,,,,,0.0,0.0
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(c5ccccc5)CC4)n(C)c3nc12,CID3239881,0.0,,,,,,,,,,,,,,,,
CC1(C)CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2S1(=O)=O,CID5308808,,,,,,,0.0,,,,,,,,,0.0,
Cn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21,CID5308806,,,0.0,0.0,,0.0,,,,,,,,,,,
N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccco1,CID1073560,,,,,,,,,,,,,,0.0,0.0,,
CC(NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1)c1ccccc1,CID2954925,,,,,,0.0,,,,,,,,,,,
Cn1nccc1C(=O)c1ccc(Cl)cc1,CID603786,,0.0,0.0,,,,0.0,,,,,,,0.0,,0.0,
COc1ccc(-c2nc(=S)n3ccsc3n2)cc1OC,CID2346889,,,,,,,,,,,,,,0.0,0.0,,
O=C(O)c1cc(C2CC2)nn1-c1ccccc1,CID2525984,,,,,,0.0,,,,,,,,,,,
CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,CID663244,0.0,,0.0,,,,,,,,,,,,,,0.0
COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1,CID663246,0.0,,,,,,0.0,,,0.0,,0.0,,,,,
CSc1sc(C(=O)O)c2c1C(=O)CCC2,CID658390,,,,,,,,,,,,,,,0.0,,
CC(C)N1CC(C(=O)Nc2nc3ccccc3s2)CC1=O,CID2925039,,0.0,,0.0,,,0.0,,,,0.0,,,,,0.0,0.0
O=C1NC(=O)C2(Cc3ccccc3N3CCOCC32)C(=O)N1c1ccccc1,CID4892722,,,,,,0.0,,,,,,,,,,,
Cc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C,CID1226263,,,,,,,,,,,,,,,0.0,,
O=c1[nH]nc(-c2cccs2)c2ccccc12,CID686557,,,,,,,,,,,,,,,0.0,,
Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,CID1744516,0.0,,,0.0,0.0,,,0.0,0.0,,,0.0,,,,0.0,
CCN(CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1)c1ccccc1,CID16194397,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCC(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,CID16194395,,,,,,,,,,,,,,0.0,,,
Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,CID2363702,0.0,,0.0,,,,0.0,0.0,,,,,,,,,
Cc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1,CID2195944,,,,,,,,,,,,,,,0.0,,
O=C(NCC1CCS(=O)(=O)C1)Oc1ccccc1,CID2831192,,0.0,,,,,,,0.0,,,0.0,,,,,0.0
c1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2-c2cccs2)cc1,CID1046840,,,,,,,,,,,0.0,0.0,,,,,
CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C,CID1267907,0.0,,,,,,,,,,,,,,,0.0,0.0
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1,CID1267908,,0.0,,,,,,,,,0.0,,,,,0.0,
COc1ccc(N(C(=O)Cn2cnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,CID3202304,,,,,,,,,,,,0.0,,,,,
N#Cc1c(-c2cccnc2)c2c([nH]c1=S)CCCC2,CID869514,,0.0,0.0,0.0,,,,0.0,,,,,,,,0.0,0.0
O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1cccs1,CID3154680,,,,,,,,,,,,,,0.0,0.0,,
CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1,CID2197541,,,,,,,,,,,0.0,,,,,,
CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1C1CCCCC1,CID3241445,,,,,,,,0.0,,0.0,,,0.0,,,,
Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1,CID2963150,0.0,,,0.0,,,,0.0,,,,,,,,,
Cc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1,CID2963152,,,,,,,0.0,0.0,0.0,,,,,,,,0.0
COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,CID1941298,,,,,,,,,0.0,,,,,,,,
Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21,CID2089966,,,,,0.0,0.0,0.0,,,,,,,,,,
O=C(NCCCC1CN2C(=NCC2C2CCCCC2)N1CCc1ccc(Cl)c(Cl)c1)C1CCC1,CID16195622,,,,,,,,,,,,,,0.0,,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccncc2)cc1,CID2933109,,,,,,0.0,,,,0.0,,,,,,,
Cc1csc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n12,CID4047057,0.0,0.0,,,,,0.0,,,,,,,,,0.0,
Cn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O,CID2999142,0.0,,0.0,0.0,0.0,0.0,,,,0.0,,0.0,,,,0.0,
O=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2999147,,,0.0,,0.0,,0.0,,,,,,,,,0.0,0.0
CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,CID2999144,0.0,,,,,,,0.0,0.0,,,,,,,,0.0
O=C(Nc1c(Cl)ccc2nsnc12)c1cccnc1,CID1977363,,,,,,,,,,,,,,0.0,,,
CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc2ccccc2c1,CID2961792,,,0.0,,,,,,,,,,0.0,,,0.0,0.0
O=C(NCC1CCCO1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,CID2936288,,,0.0,,,,,,0.0,0.0,,,,,,,
O=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1,CID1166770,,,,,,,,,,,0.0,,,,,,
CN(C)c1ccc(C(=S)NCc2ccco2)cc1,CID1519926,,,,,,,,0.0,,,,,0.0,,0.0,,
O=C(NCn1cnccc1=O)c1ccccc1,CID2476421,,,,,,,,,,,,0.0,,,0.0,,
c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1,CID1090779,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCC1,CID3242509,0.0,,,,,0.0,,,,,,,,,,,
O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3,CID1306673,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,,0.0,,,,
Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc12,CID3242503,,0.0,,0.0,0.0,,0.0,,,,,,,,,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccco3)cnc21,CID3242504,,0.0,,0.0,,,,0.0,,,,,,,,,
CC1(C)NC(=O)N(CC(O)COc2ccccc2C(=O)Nc2ccccc2)C1=O,CID659231,,,,0.0,,,,,,,,,,,,,
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCCN3CCOCC3)nc(=O)c1C2c1cccs1,CID3241059,,0.0,,,,,,,,0.0,,,,,,0.0,
COC(=O)c1cn(NC(=O)C2COc3ccccc3O2)c(=O)c2ccccc12,CID3241052,,,,,,,0.0,,,,,,0.0,,,,
COc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21,CID3241054,,0.0,,,,,,,,,,,,,,,0.0
Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21,CID3241057,,,0.0,,0.0,,,,,,,,,,,,0.0
C=C(C)c1cccc(C(C)(C)NC(=O)NC2CN3CCC2CC3)c1,CID2890260,,,,,,,,,0.0,,,,,,,,
O=C(NCc1cccnc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,CID3240894,,,,,,,,,,0.0,,,,,,,
COc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1,CID1836529,,,,,,0.0,,,,,,,,,,,
O=C(Oc1ccc2ccc(=O)oc2c1)N1CCOCC1,CID847634,,,,,,0.0,0.0,,,,,,0.0,0.0,,,
Cc1cc(-c2nnc(CCC(=O)NC(C)c3ccccc3Cl)o2)no1,CID16189683,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1,CID2090539,,0.0,,,,,,,,,,,,,,,
O=C(NCc1ccccc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,CID1120623,,,,,,0.0,,,,,,,,,,,
Cn1c(N2CCOCC2)cc(=O)n(C)c1=O,CID2801167,,,,,,,,,,,,,,0.0,,,
CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1,CID2128293,,,,,0.0,,,,,,,,,,,,0.0
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1,CID4984225,,,,,,,,,,,,,,0.0,,,
COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12,CID2877883,,,,,,,,,,,0.0,,,,,,
CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1,CID6261005,,,,,,,,,,0.0,,,,,,,
Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,CID3744711,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,CID2127746,,,0.0,,,,,,,,,,,,,0.0,0.0
Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCc2ccco2)cc1,CID1934798,,,,,,0.0,,,,,,0.0,,,0.0,,
Cc1ccc(C(=O)NC2CCCc3ccccc32)o1,CID2970221,,,,,,,0.0,,,0.0,,0.0,,0.0,,0.0,0.0
CCCOc1ccc(N2C(=O)CC(N3CCCC(C(=O)N4CCCC4)C3)C2=O)cc1,CID2978434,0.0,,,,0.0,,0.0,0.0,,,,,,0.0,,,0.0
CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,CID108003,,,,0.0,0.0,,,,,,,,0.0,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21,CID2909997,,,,0.0,,,,,,,,,,,,,
O=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O,CID752168,,0.0,,0.0,,,,,,0.0,,,,,,0.0,
CSc1nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2s1,CID990946,,,,,0.0,,,,0.0,,,,,0.0,,,
O=C(NCc1ccccn1)c1ccccc1-c1ccccc1,CID976270,,,,,,,,,,,,,,,0.0,,
O=C1CCC(=O)N1OCCOc1ccc(Cl)c2ccccc12,CID2221758,,,,,,,,,,,,,,0.0,,,
O=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1,CID1394610,,,,,,,,,,0.0,,,,,,,
O=C(CCC(=O)c1ccccc1)NCCOc1ccccc1,CID1811261,,,,,,,,,,,,,,,0.0,,
N#C/C(C(=O)NCc1ccccc1)=C1\SC(CCO)C(=O)N1c1ccccc1,CID661795,,0.0,0.0,,0.0,,,,,,,,,,,,
O=C(O)CC(C(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1,CID661797,,,,,,,,,,0.0,,,,,,,
CC(C)n1c(-c2cccnc2)nc2cnccc21,CID661798,,,0.0,0.0,,,,,,,,,,,0.0,,
COc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC,CID2122665,,,,,,,,,,,,,,0.0,,,
CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1,CID2056126,0.0,0.0,,,0.0,,0.0,,,,,,,,,,0.0
Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1,CID1093929,,,,,,,,,,,,,,,0.0,,
S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCC1,CID892293,,,,,,,,,,,,,,,0.0,,
CCC(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1,CID1361433,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1,CID2131503,,,,,,,,,,,,,,,0.0,,
Cc1c(Br)c(=O)[nH]c(=O)n1COCc1ccccc1,CID712632,0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,0.0,0.0
O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccc2)CC1,CID9551367,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1,CID1093888,0.0,,,,0.0,,,,,,0.0,,,,,,
COCc1cc(C)nc(NC2CCCCC2)c1C#N,CID886683,,0.0,,,,,,,,,,,0.0,,,,
COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2,CID1372061,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCC2C)o1,CID3240515,,,,,,,,,,,,,,,,0.0,
Cc1ccc(N(Cc2ccc(C(=O)NCC3CCCO3)cc2)S(C)(=O)=O)cc1C,CID2898922,,,,,,,,,,,,,,,0.0,,
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(C/C=C/c2ccccc2)CC1,CID1840924,,,,,,,,,0.0,,,0.0,,,,,
c1cc(-c2noc(CC3CCCCC3)n2)ccn1,CID667308,0.0,0.0,,,,0.0,,0.0,,,,,0.0,,,,
CC1CCc2sc3ncn4nc(C(=O)NCc5ccco5)nc4c3c2C1,CID667300,,,,0.0,,,,0.0,0.0,,,,,,,0.0,
O=C(CCn1nnc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O,CID667301,,,,0.0,,0.0,,,,,,,,,0.0,,
Cc1[nH]c(N2CCN(c3ccccc3)CC2)nc(=O)c1Cc1cccc2ccccc12,CID667303,0.0,,,,,,,,,,,,,,,,
Cc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1,CID667307,,,0.0,,,,,0.0,,,0.0,,0.0,0.0,0.0,0.0,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NC1CCCCC1,CID5771487,,0.0,0.0,,,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1,CID3244967,,,0.0,,,,,,,,,,0.0,,,,0.0
CC(C)CC(NC(=O)C1CCCCC1)C(=O)N1CCC2(CC1)OCCO2,CID3244966,,,,,,,,0.0,,,,,,,,,0.0
Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1,CID3244965,0.0,0.0,,,,,,,,,,,,,,0.0,0.0
O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1C1CC1,CID3244964,0.0,0.0,0.0,,,,,,,,,,,,,0.0,
O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCCC1,CID4458359,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2ccco2)o1)NC(=O)Cc1ccccc1,CID2081888,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,,,0.0,0.0,
CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C,CID2898384,,,,,,,,,,0.0,,,,,0.0,,
O=C(Nc1cccc2cccnc12)c1cccc2ccccc12,CID790196,,,,,,0.0,,,,,,0.0,,,,,
O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID2124081,,,,,,,,,0.0,,0.0,,,0.0,,0.0,
CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1,CID4681472,,,,,,,,,,0.0,,,,,,,
Cc1cc(NC(=S)NC(=O)c2ccco2)c2ccccc2n1,CID2329304,,,,,,,,,,,,,,,0.0,,
CC1=NN(C(=O)c2ccc(Cn3nc(C)cc3C)o2)C(O)(C(F)(F)F)C1,CID4184674,,,,,,,,,,,,,,0.0,,,
CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,CID2594257,,,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,
Cc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)cc1,CID1371340,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(c2c(NCC3CCCO3)c(=O)c2=O)CC1,CID5308464,,,0.0,,,,,,,,,,0.0,,,,
O=C(CCn1c(=O)oc2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID3242108,0.0,,,,,,,,0.0,0.0,,,0.0,,,0.0,
CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1,CID2985216,,,,,,,,,,,,,,,0.0,,
O=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,CID3242105,,,,0.0,,,,,,,,,,,,,
CCn1cc(C(=O)Nc2cc3c(cc2NC(C)=O)OCCO3)c(=O)c2ccc(C)nc21,CID646375,,,0.0,,,,0.0,0.0,,,,,,,,0.0,
CCn1c(CCCCc2n[nH]c(=S)n2CC)n[nH]c1=S,CID1784152,,,,,,,,,,,,,,,0.0,,
COC(=O)C1C(c2ccc(N(C)C)cc2)C(C(=O)OC)S(=O)(=O)CS1(=O)=O,CID609829,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CSc2ccc(-c3cccs3)nn2)cc1,CID12006141,,,,,,,,,,,,,,0.0,,,
CC(C)C1NC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O,CID665559,0.0,,,,,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0
Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1Oc1ccccc1O,CID2100811,0.0,,0.0,0.0,,,,,0.0,0.0,0.0,,,,,,
Cc1cc(=O)n2c(n1)/C(=N/Nc1ccccc1)C(N)=N2,CID15945760,,,,,,,,,,,,,,0.0,,,
O=C(Cn1cc2c(n1)CCCC2)NC1CCN(Cc2ccccc2)CC1,CID5307462,0.0,,,0.0,,0.0,,,,,,,,,,,
COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC,CID1252572,0.0,,,,,,,,,,,,,,,,
CC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1,CID4103253,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccn2)cc1,CID882825,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1,CID3000008,0.0,,,,,,0.0,0.0,,,0.0,,,,,0.0,
O=[N+]([O-])c1ccc(CN2CCOCCOCCOCC2)cc1,CID762960,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,CID2975556,,,,,,,,,,,,,,,0.0,,
O=C(NCC(=O)N1CCCC1C(=O)O)OC1CCCCC1,CID3237478,,,,,,,,,,,,,0.0,,,,
O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2591961,,,,,0.0,,,,,,,,,0.0,,,0.0
CCOc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1,CID2205532,,,,,,,,,0.0,,0.0,,,,,,
COC1=CC=C/C(=C\NNc2nn3cnnc3c3ccccc23)C1=O,CID5514357,,,,,,,,,,,,0.0,,,,,
Cc1cc(NC(=O)C2CC2)n(-c2nc3ccccc3s2)n1,CID2325942,,,,,,,,,,,,,,,0.0,,
O=C(Cc1cccs1)Nc1nnc(CCc2ccccc2)s1,CID978264,,0.0,0.0,,0.0,,,,0.0,,0.0,,,,0.0,0.0,
O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1,CID978260,,,,0.0,,,0.0,,0.0,0.0,,0.0,0.0,,,0.0,0.0
Cc1csc2ncc(C(=O)NCc3ccco3)c(=O)n12,CID3238895,,,0.0,0.0,,,0.0,,,,,0.0,,0.0,,0.0,
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,CID3238897,,,,,,,,,,0.0,,,0.0,,,,0.0
O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1Br)NCc1ccco1,CID3238890,0.0,,,,,,0.0,,,,,,,,,0.0,0.0
O=c1nc(N2CCOCC2)nc2n1CCO2,CID597578,,,,0.0,,,,,0.0,,,,,,,,
C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1,CID5102940,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,CID850681,,,,,,,,,,,,0.0,,0.0,,,
Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C,CID1071270,,,,,,,,,,0.0,0.0,,,,,,
CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21,CID2347892,,0.0,,,,,,,,,,,,,,,
O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,CID4177562,,,,,,0.0,,,,,,1.0,,,,,
O=C1CSC2c3ccccc3C(=O)N2Cc2ccccc21,CID3369240,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)cc1,CID1208410,,,,,,0.0,,,,,,,,,,,
OC1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1,CID2846028,,,,,,0.0,,,,,0.0,,,0.0,,,
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1,CID2914243,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,CID3239728,,0.0,0.0,,,0.0,,,,,,,,,,0.0,
Cc1cncn1CCc1nc2c3ccccc3nc(=S)n2[nH]1,CID3237982,,,0.0,0.0,0.0,,,,,,0.0,,,,,0.0,
CCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O,CID3237987,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,,
O=C(NCCc1ccccc1)c1cc(-c2ccc3c(c2)OCO3)on1,CID3237986,0.0,,,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,,,
O=C(COc1cccc2cccnc12)Nc1nccs1,CID2536961,0.0,0.0,,,,,,,,0.0,0.0,0.0,0.0,,,0.0,0.0
CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1,CID5310556,,,0.0,,,,,,,,,0.0,,,,,
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1,CID3237988,,,,,,,,,,0.0,,,,,,,
O=C(O)CC1C(=O)NCCN1C/C=C/c1ccccc1,CID5310553,,,,,,,,0.0,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCCCCC(=O)N1CCc2ccccc21,CID2233355,,,,,,,,0.0,0.0,,0.0,,,,,,
CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2s1,CID4880979,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc(CN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1,CID1142793,,,,,,0.0,,,0.0,0.0,,,,,,,
O=C(C1Cc2ccccc2O1)N1CCCCC1,CID2842480,,,,,,,0.0,,0.0,0.0,,,,,,0.0,
Cc1nc2ccccc2c2oc(C(=O)Nc3ccc4c(c3)OCCO4)cc12,CID5308100,0.0,,,,,0.0,0.0,,,,,,,,,,0.0
Cc1cc(CNC(=O)Cc2c(F)cccc2Cl)nn1C,CID1246629,,0.0,,,,,,,,,,,,,,0.0,0.0
CCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccncc1,CID1143260,,,,,,,,,,,,0.0,,,,,
O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccco1,CID2342355,,,,,,,,,0.0,0.0,,,,,,,
O=C(CSc1nc(-c2ccncc2)nn1CC(=O)N1CCCCC1)NC1CCCC1,CID645669,,,,,0.0,,,,0.0,,,,,,,,0.0
Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,CID645667,0.0,,0.0,,,,,,,,,,,,,0.0,0.0
COc1ccc(CN2CCC(CNC(=O)NC3CCCCC3)CC2)cc1,CID645664,0.0,,,,,,,,,0.0,,,0.0,,,0.0,0.0
Cc1ccc(-c2cccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)o1,CID659781,,,,,,,,,,0.0,,,,,,0.0,0.0
CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O,CID659784,,,,,0.0,,0.0,,,0.0,,,0.0,0.0,,,
COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)o1,CID659787,,,0.0,0.0,,,,,,,,,,,,,0.0
C/N=c1\sc2ccccc2n1CC(O)COCc1ccco1,CID658472,,0.0,,0.0,,,0.0,0.0,,,,,,,,,
Cc1nc(-c2cn[nH]c2)c2cc(C)oc2n1,CID658474,,0.0,,0.0,,,,0.0,,,,0.0,,,,,
O=C(O)CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O,CID3235583,,,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,0.0
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3oc2=O)n1,CID2395512,,,,0.0,,,0.0,0.0,,,,,0.0,,,,
O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccnc1,CID3235589,,0.0,,,,,,,,0.0,,,,0.0,,0.0,
Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCCCC1,CID653316,,0.0,,,,,0.0,0.0,,,,,,,,,
CCc1nnc(NC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)s1,CID653317,,0.0,,,,,,0.0,,,0.0,,,,,0.0,
O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCCCC1,CID651781,0.0,,,,,,,,,,,,,,,0.0,
CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccco1,CID565802,,,,,,,,,0.0,0.0,,,,0.0,,,
O=C(NC1CCCCC1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,CID3155057,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1,CID565804,,0.0,0.0,,,,,,,,0.0,0.0,,,0.0,0.0,0.0
O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CCS(=O)(=O)C1,CID2998171,,,0.0,,,,,,,,,,,,,0.0,
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,CID2998172,,,,,,,,,,,0.0,,,,,,
CN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1,CID2998175,0.0,,,,,,,,,,,,,,,,0.0
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(OCC)cc1,CID2998174,,,,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,CID2998177,,,,,0.0,,,,0.0,,0.0,,0.0,,,0.0,0.0
Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1,CID2998178,,0.0,0.0,0.0,,,,,,0.0,,,0.0,,,,
COCCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,CID2958428,,,,0.0,,,,0.0,0.0,0.0,0.0,0.0,0.0,,,,
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O,CID1547681,,,,,,,,,,,,,,,0.0,,
CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1,CID2538320,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccco1,CID669415,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1ccccc1,CID3236661,0.0,,,,,,,0.0,,0.0,,,,,,,
O=C(c1noc2c1CCCCC2)N1CCOCC1,CID3236660,,0.0,0.0,,,,,,,,,,,,,,
Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12,CID3236662,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0
Cc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1,CID3236669,0.0,,0.0,,0.0,,,,0.0,,,,0.0,,,,
CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21,CID3236668,,,,,,,,0.0,,,,,,,,,
O=C(CSc1ncn[nH]1)c1ccco1,CID2418824,,,,,,,,,,,,0.0,0.0,,,,
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(F)cc1,CID2261622,,,,,,0.0,,,,,,,,,,,
O=S(=O)(CCc1ccccc1)/N=C/c1cccs1,CID2336231,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,,
O=S(=O)(Cc1nc2ccccc2s1)c1ccccc1,CID2384408,,,0.0,,0.0,,,,,0.0,,,0.0,0.0,,,
CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,CID2959770,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,
COc1ccc(N(C2=NCCCS2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,CID1431150,,,,,,,,,,,,,,0.0,,,
CCCc1cc(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N,CID1542056,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCC1CCCO1,CID2952831,0.0,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,,0.0
O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1,CID5307215,0.0,,,,,,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)CSc2ncnc3ccccc23)CC1,CID5307216,,,,,,,,,,,,,,,,0.0,
CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,CID1453639,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C)[nH]c(-c2csc(C)n2)c1C,CID261898,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,CID3149665,,,,,,0.0,,,,,,,,,,0.0,0.0
COC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1,CID2763956,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCCC2)C1,CID3237539,0.0,,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,0.0,0.0
COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,CID3237530,,,,,,,,,,,,,0.0,,,0.0,0.0
O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12,CID3237531,,0.0,,0.0,0.0,,,0.0,,,,,,,,,
C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccco1,CID2218985,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,0.0,0.0
COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N,CID2397585,,,,,,,,,,,,,,,0.0,,
COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,CID1242554,,,,,,,,0.0,,,,,,,,0.0,
CCOc1ccc(N2Cc3ncccc3C2=O)cc1,CID3245547,,,0.0,,,0.0,,,,,,,,,,0.0,
O=C(NCc1cccs1)C1CC(=O)N(C2CCCC2)C1,CID3245544,0.0,0.0,0.0,,0.0,,,,,,,,,,,,0.0
CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,CID3245545,,,,,0.0,,,,,,0.0,,,,,,
O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1,CID2961612,,,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,
Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1,CID893863,,,0.0,0.0,,,0.0,,,,,,0.0,,,0.0,
Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cccc3C(=O)c3ccccc3)CC2)c1,CID16193514,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-n1cnnc1SCC(=O)c1ccc[nH]1,CID2091543,0.0,0.0,,0.0,0.0,,0.0,0.0,,,0.0,,,,,0.0,
Cc1cccc(CC2CC(=O)N(C3CCCCC3)C2=O)c1,CID2972321,,,,,,,,0.0,,,,,0.0,,,,0.0
Brc1cccc(-c2nnc3sc(CN4CCCCC4)cn23)c1,CID3244495,0.0,,,,,,,,,,0.0,,,,,0.0,0.0
O=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O,CID3244494,,,,,,0.0,,,,,,,,,,,0.0
O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)CCCCC2,CID2092810,,,,,,,,,,,,,,0.0,0.0,,
N#CC1(c2c(O)n3c(nc2=O)SCCC3)CCCCC1,CID658841,0.0,0.0,0.0,,,,0.0,0.0,,0.0,,,,,,,0.0
O=C(CCC(=O)CCN1CCCCC1)CCN1CCCCC1,CID658843,0.0,,,0.0,,,,,,,,,,,,,0.0
CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1,CID658842,,,0.0,,,,,,,,0.0,,,,,,
CC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1,CID658844,,,,,0.0,,,,,,,,,,,,0.0
O=c1nc2n(c(O)c1Cc1ccccc1)CCS2,CID658846,,,0.0,,0.0,0.0,,,,0.0,,,0.0,,,,0.0
Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2434740,,,,,,,,,,,,,,0.0,,,
CC1(C)N([O-])C2=C(c3ccccc3C2=O)[N+](=O)C1(C)C,CID2199396,,,,,,,,,,0.0,,,,,,,
Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1,CID3244236,,,,,0.0,0.0,,,,,,,,,,,0.0
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C2CCCCC2)CC1,CID3244235,,,,,0.0,,,,,,,0.0,,,,,
COc1ccc(CN2CC(C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1,CID3244232,,,,,,,,,,0.0,,,,,,,
O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21,CID709844,,,,,,0.0,,,,0.0,,,,0.0,,,
O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1,CID784200,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12,CID2973094,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nnc(-c2ccco2)o1,CID2533856,,,,0.0,,,,0.0,,,0.0,0.0,,,,0.0,
N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N,CID625239,,,,,,,,,,,0.0,,,,,,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccco2)cc1,CID2974776,,0.0,,,,,,,,,,,,,,,
O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1ccncc1,CID2853978,,,,,,0.0,,,,,,,,,,,
CCCc1cc(=O)nc(SCC(=O)OCc2ccccc2)[nH]1,CID804704,0.0,,0.0,,,,0.0,,0.0,,0.0,,,,,0.0,
O=C(CCN1C(=O)c2ccccc2C1=O)N1CCCCCC1,CID2787102,,,,,,,0.0,,,0.0,,,,0.0,,,
Cc1c(C(=O)O)sc(=S)n1CCOc1ccccc1,CID798606,,,,,,0.0,,,,0.0,,,0.0,,,,
CC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)on1,CID2999673,,,0.0,,,,,,,0.0,,0.0,0.0,,,0.0,
Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(C)O,CID6611004,,,,,,,,,,,0.0,,,,,,
O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1,CID4616002,,,,,,,,,,,,,,,0.0,,
O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(C/C=C/c2ccccc2)CC1,CID5322459,,,,,,,,,,,,,,,,0.0,
COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1,CID891684,,0.0,0.0,,,,0.0,,,,,,,,,,
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C)on3)c2)cc1,CID1253133,,,,,,,,,,,,,0.0,,,0.0,
O=C(COc1ccc(-n2cnnn2)cc1)NC(=O)NCc1ccccc1,CID2093786,,0.0,,0.0,,,,,,,,,,,,,
COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12,CID713424,,,,,,,,,,,,,,0.0,,,
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)o1,CID2550784,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
O=C(CSc1ncc(-c2ccccc2)nn1)NCc1ccco1,CID2963015,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,,,,,0.0,
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(C(=O)O)CC1,CID664954,,,0.0,,,,,,,,0.0,,,,,,
COC(=O)N1CC(=O)N(OC)C1c1ccc(Cl)cc1Cl,CID3240822,,,,,,,0.0,,,,,,,,,,
O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1,CID3240821,,,,,0.0,,,,,,,,,,,,0.0
N#CCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,CID1240545,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O,CID893047,,,,,,,,,,,,,,,0.0,,
O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2,CID893043,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1,CID893041,,,,,,,,,,,,,,,0.0,,
O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2o1,CID1888033,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1,CID2100529,,,,,,,,,0.0,0.0,,,,,,,
c1ccn2c(c1)nc1c2nc2ccccn21,CID799552,,,0.0,0.0,,,,,,,,,,,,,
COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1,CID4893183,,,,,0.0,0.0,,,,,,,0.0,,,,
c1cncc(-c2noc(CC3CCCCC3)n2)c1,CID806707,,,,,,,,,,,0.0,,,,0.0,,
Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)Nc4nccs4)cc2)C3=O)cc1,CID1280564,,,,,,0.0,,,,,,,,,,,
O=C(CC1CCCCC1)N1CCN(c2ccccn2)CC1,CID806700,0.0,0.0,,0.0,,,0.0,,,,,,0.0,,0.0,,
Cn1c(C(=O)NCC2CCCO2)cc2oc3ccccc3c21,CID3241097,,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,CID2412560,,,,,,0.0,,,,,,,,,,,
O=C1CN(O)C=C2N=c3ccccc3=C2N1c1ccc([N+](=O)[O-])cc1,CID4172088,,,,,,,,,,,,,,0.0,,,
O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccco1,CID2124377,,0.0,,,,,,,0.0,,,,,,,,
CCN1CCN(CC(=O)n2c3c(c4ccccc42)CC(C)CC3)CC1,CID2981931,,0.0,0.0,,0.0,,,,,,,0.0,,,,,
O=C1c2ccccc2CN1CCSC(=S)N1CCSCC1,CID691664,,,,,,,,,,,,,,0.0,,,
Cc1nc2nc(-c3cccnc3)[nH]n2c(=O)c1Cc1ccccc1,CID1242943,,0.0,,0.0,,,,0.0,,,,0.0,,,,,
Cc1cc(NC(=O)COc2ncnc3sc(C)c(C)c23)no1,CID2106969,,0.0,,,,,,0.0,,0.0,0.0,0.0,,,,0.0,
O=C(NC1CCCC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,CID3245959,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1,CID793739,,,,,,,,,,,,,,0.0,,,
COc1cc2ccccc2cc1-c1nnc(COc2ccccc2)o1,CID712392,,,,,,,,0.0,0.0,,,,0.0,,,,0.0
C=C1C2(C(=O)Nc3ccc(SC(F)F)cc3)CCC(C2)C1(C)C,CID2946964,,,,,,,,,,,,,,0.0,,,
O=c1[nH]nc2c3ccccc3cnn12,CID6400907,,,,,,,,,,0.0,,,,,,,
O=C(CCSCCC(=O)NCCN1CCOCC1)NCCN1CCOCC1,CID2932109,,,,,,,0.0,,,,,,,,,,
O=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1,CID1471761,,,,,,,,,,,,0.0,,,0.0,,
O=S(=O)(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,CID1471763,,,,,,0.0,,,,,,,,,,,
O=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,CID1471762,,,,,,,,,,,,,,0.0,,,
Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1,CID1297846,,,0.0,0.0,0.0,,,,0.0,0.0,,,,,0.0,,
CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O,CID3099735,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID663034,,,,,0.0,,,,,,,,,,,0.0,
Cc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1,CID663032,,0.0,,,0.0,,,,,,,,,,,,
O=c1nc2n(c3sc4c(c13)CCCC4)C(CBr)CS2,CID3819338,,,,,,,,,,,,0.0,,,,,
O=C(CC(c1ccccc1)c1ccccc1)NCc1cccnc1,CID690534,,,,,,,,,,,0.0,,,,,,
Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,CID654376,,0.0,,,,,,,,,,,,,,,
O=C(NCCc1ccccn1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,CID654374,,,,,,,,,,,,,,,,0.0,
Cc1nc2cc(N3CCOCC3)c(NC(=O)C3CC3)cc2c(=O)n1Cc1ccccc1,CID654371,0.0,,0.0,,,0.0,0.0,,0.0,0.0,,,0.0,,,,
CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1,CID880528,0.0,,,,,,,0.0,,,,0.0,,,0.0,0.0,
CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1,CID5309521,,0.0,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc(F)cc1)C1=CC2=NC(C3CC3)CC(C(F)(F)F)N2N1,CID5309522,0.0,,,,,,,,,,,,,,,,
Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1,CID1248970,,,,0.0,0.0,,0.0,,,0.0,,,,,,0.0,
Cc1ccc2nc(CSc3nnc(-c4ccco4)o3)cc(=O)n2c1,CID2085737,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,,0.0,0.0
O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1,CID663693,,,,,0.0,,,,,0.0,0.0,0.0,,0.0,,,
O=C(c1cccs1)N(Cc1ccco1)C1CCS(=O)(=O)C1,CID663691,,,,,0.0,0.0,,,,,,,,,,,
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1,CID664562,0.0,,0.0,,,,,,,,0.0,,,,,,0.0
COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1,CID664564,,,,,0.0,,,,,0.0,,0.0,,,,,
CCN1C(SCC(=O)NC2CCCC2)=NN/C1=C1\C=Nc2ccccc21,CID6100380,,,,,,,,,,,0.0,,,,,,
O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCC1=CCCCC1,CID2514531,,,,,,,,,,,,,,0.0,,,
O=C(Oc1cccnc1)c1cc2ccccc2oc1=O,CID2235625,,,,,,,,,,,,,,,0.0,,
NC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)N2C(=N1)Nc1ccccc12,CID5742477,,,,,,,,,,,,,,,,1.0,
O=C(NCc1ccoc1)c1ccc(NC(=O)c2ccccc2Cl)cc1,CID1258667,,,,0.0,,,0.0,,,,,0.0,,,,,0.0
O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21,CID1250419,,,,,,,,,,,,0.0,,,0.0,,
CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1,CID655889,,0.0,0.0,,,,0.0,,,0.0,,,,,,,
Cc1nnc(N/N=C/c2ccco2)n1N,CID4343351,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2ccc(-c3nnn(CC(=O)N4CCOCC4)n3)cc2)cc1,CID655883,,0.0,,,,,,,,,0.0,,,,,,
CC(C)C(c1nnnn1CCc1ccccc1)N1CCOCC1,CID655880,,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,,
CCOC(=O)c1nnn(-c2nn3nnnc3c3ccccc23)c1C,CID655886,,0.0,,,0.0,,,,,,,,,,,,
Cc1occc1C(=O)Nc1cccnc1,CID573291,,,,,,,,,,,,0.0,,,,,
O=C(CCSc1ccccc1)Nc1nnc(-c2ccccc2)o1,CID4061474,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2,CID1245327,,0.0,,0.0,,,,,,,,,0.0,,,0.0,
O=C(CCOc1ccccc1)OCC(=O)c1cc2ccccc2o1,CID2372380,,,,,,,0.0,,,,,,,0.0,0.0,0.0,
Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C,CID2968061,0.0,,,0.0,,,,,,,0.0,,,,,0.0,
Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1,CID665690,0.0,0.0,,,0.0,,,,,,,,,,,,
N#Cc1c(-c2ccco2)cc(-c2ccccn2)nc1N,CID665693,0.0,,,0.0,,,,,,,,0.0,0.0,,0.0,,
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)Nc2c(C)cccc2C)n1,CID665696,0.0,,0.0,,,,,,,,0.0,,0.0,0.0,,,
O=C(CSCC(=O)NC1CC1)Nc1ccccc1,CID880339,,,,0.0,0.0,,0.0,,,0.0,,,,,,,
Nc1nc(CN2CCCCC2)cs1,CID767904,,,,0.0,,,0.0,,,,,,0.0,,,,
N#Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,CID3723588,,,,,,,,,,,,,,,0.0,,
O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1,CID2897194,,,,,,,,,,,,,0.0,,,,0.0
Cc1cc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)no1,CID16194747,,,,,,,,,,,,,,0.0,,,
O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccco2)N1CCN1CCOCC1,CID4971116,,,0.0,,,,,,,,,,,,,,
O=C1C(=C2C=Nc3ccccc3N2)C(=O)c2ccccc21,CID5351365,,,,,,,,1.0,,,,,,,,,
O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1,CID2999538,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,
Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1,CID2999537,,,,,,0.0,,,,,,0.0,0.0,,,,0.0
Cc1ccc(OCCOCCOc2ccccc2/C=C2/SC(=S)NC2=O)cc1,CID2272453,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(=O)c1ccco1,CID2462752,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1011581,,,,,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,
O=C(Cn1nnc(-c2ccccc2)n1)NNC1=c2ccccc2=NC1=O,CID5336170,,,,,,,,,0.0,,,,,,,,
S=C(Nc1ccccc1)N1CCn2c1nc1ccccc12,CID749065,,,,,,,,,,,0.0,,,,,,
CC1CC2(CC(C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1,CID2952938,0.0,,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,,
O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2cccs2)CCCCC1,CID3222701,,,,,,0.0,,,,,,0.0,,,,,
Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,CID3241268,,,,,0.0,,,,,,,,,,,,0.0
CC1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)CC1,CID649781,,,,,0.0,,,,0.0,,,,,,,,0.0
CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3193631,,,,,,,,,,,0.0,,,,0.0,,
O=C(Cc1ccccc1)N1CCCC1c1ccccc1,CID2893985,0.0,,0.0,,,0.0,,,,,,,0.0,,,,0.0
Cc1cccc(NC(=O)CSc2nc(=O)c(C#N)c(-c3ccccc3)[nH]2)c1C,CID1038870,,,,,,0.0,,,,,,0.0,,,,,
O=S(=O)(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1,CID1943896,,,,0.0,0.0,,,,,,0.0,,,,,,0.0
Cc1cccc(NCN2C(=O)c3ccncc3C2=O)n1,CID2133502,,0.0,0.0,,,,,0.0,0.0,,,0.0,0.0,,0.0,,
CN(C(=O)COC(=O)c1ccc[nH]c1=O)C1CCCCC1,CID4177281,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2nc2n1C1(CCCCC1)Cc1ccccc1-2,CID818750,,,,,,,,,,0.0,,,,,,,
COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O,CID1962624,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)CC2CCC2)c(=O)n(-c2ccccc2)n1C,CID5344815,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(c1)c(C(O)CN1CCC3(CC1)OCCO3)c(C)n2C,CID659662,0.0,0.0,,,,,0.0,,0.0,,,,,,,0.0,
COC(=O)C1=NN(c2cccc(C)c2)C2C(=O)N(c3ccccc3OC)C(=O)C12,CID3755383,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O,CID2417050,,0.0,0.0,,0.0,,,,,0.0,,,0.0,,0.0,,
O=C1c2ccccc2C(=O)N1CCN1CCCCC1,CID651476,,,,0.0,0.0,,,,,0.0,,,,,,0.0,
O=S(=O)(NCCSc1nnnn1-c1ccccc1)c1cccs1,CID2301870,,0.0,,,0.0,,,,0.0,,,0.0,,,,,
O=C(c1cnsn1)N1CCN(c2ccccc2)CC1,CID976722,,0.0,0.0,,,,,0.0,,0.0,,,,,,0.0,
Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C,CID1884508,,,,,,,,,,,,,,,0.0,,
CCn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1,CID2997743,0.0,,,,,,,0.0,,,,,,,,,
Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12,CID2997742,,,0.0,,,,,,,,,,,,,0.0,
O=S(=O)(NCC(O)COCc1ccco1)c1cccs1,CID2997741,,,,,0.0,,,,,,,,0.0,,0.0,,
O=C1CSC(c2ccccn2)N1Cc1cn2ccccc2n1,CID2997740,,0.0,,0.0,,0.0,,,,,,,,,,,
O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12,CID2997744,,,,,0.0,,,,,,,,,,,,0.0
O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1,CID645788,,0.0,,0.0,0.0,,,0.0,0.0,,0.0,,,,,,0.0
CCOC(=O)c1cc2occc2n1CCCN1C(=O)c2ccccc2C1=O,CID645789,,0.0,0.0,,,,,,,,0.0,,0.0,,,,
O=C(NCCc1ccccc1)c1ccc(-n2cnnn2)cc1,CID645782,0.0,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,
COC(=O)CCC(=O)C1=C(NCc2nc3ccccc3[nH]2)CC(C)(C)CC1=O,CID1506005,,,,,,,,,,,,,,,0.0,,
c1cncc(-c2nnc(SCc3cccc4ccccc34)o2)c1,CID2211973,0.0,0.0,,,0.0,0.0,,,,,,0.0,0.0,,,,
O=C(CCN1CCCCC1)N/N=C/c1ccc(Br)cc1,CID878557,,,,,,,,,,,,,,,0.0,,
O=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2,CID3142835,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1cccc2ccccc12)n1nnc2ccccc21,CID870720,,,,,,,,,,,,0.0,,,,,
O=S(=O)(/C=C/c1ccccc1)Nc1ccc2c(c1)OCO2,CID949427,,,,,0.0,,,,0.0,,,,,0.0,,,0.0
CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,CID648808,,,0.0,,,0.0,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccn2)cc1,CID648804,,,,0.0,,,,,0.0,,,,,,,,0.0
O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,CID648807,,,,,,,,,0.0,,0.0,,,,,,0.0
COc1ccccc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1,CID648801,,0.0,0.0,,,,0.0,,,,,,,,,,
O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccc2oc1=O,CID2382304,0.0,,,,,,,0.0,,,,,,,,,0.0
CCN(CC)C(=O)CSC1=NNC(=C2C=CC(=O)C=C2)N1CC1CCCO1,CID5770554,,,,,,,,,,,0.0,,,,,,
O=C(c1ccco1)N1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1,CID2229150,,0.0,0.0,0.0,,,,,,,,,,,0.0,,0.0
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,CID5281707,,,,,,,0.0,,,,,,,,,,
COC(=O)c1ccccc1OC(=O)c1cc[n+]([O-])cc1,CID2252642,,,,,,,,,,,,,,,0.0,,
Cc1cc(=S)n(-c2ccccc2)n1C,CID778691,,,,0.0,,,,,,,,0.0,,,0.0,,
O=C1C=C/C(=C2\CSC(NCc3ccc4c(c3)OCO4)=NN2)C(O)=C1,CID5959873,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,CID5389213,,0.0,0.0,,,,,,,,,,,,0.0,,
CCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O,CID5389212,,,,0.0,,,,,,,,,,,,,
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccco1,CID5389216,,,,,,,,0.0,,,,,,,,,
CCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1,CID5008898,,,,,,,,,,,,,,,0.0,,
FC(F)(F)c1cnc(NNC(=S)Nc2cccnc2)c(Cl)c1,CID2476054,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccccc3)c2c1=O,CID982524,,,,,,0.0,,,,,,,,,,,
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1c(ccc3ccccc13)O2,CID597891,,,,,,,,,,0.0,,,,,,,
CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1,CID2366251,,,,,,,,,,,,0.0,,,,,
CC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O,CID3236545,,0.0,,,,,,0.0,,0.0,0.0,,,,,,
COc1ccc(CN2CC(C(=O)NCCCN3CCCCCC3)CC2=O)cc1,CID3236546,0.0,,0.0,,,,,,,,,0.0,,,,,0.0
O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21,CID769736,,,,,,,,,0.0,0.0,,,,,,,
CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,CID4003465,,,,,,,,,,,,,,0.0,,,
O=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1,CID1011017,,,,,,0.0,,,,,,0.0,,0.0,,,
Cn1nccc1C(=O)N1CCCC(C(=O)c2cccc3ccccc23)C1,CID16190944,,,,,,,,,,,,,,0.0,,,
OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2,CID5921293,,,,,,,,,,,,,,0.0,,,
CCOC1OC(C(=O)NCc2ccccc2)=CC(c2ccc3c(c2)OCO3)C1CCCO,CID6668471,,,,,,,,,,,,,,,0.0,,
N#Cc1c2ccc(O)cc2n2ccccc12,CID738092,,,,,,,,,,,,,,0.0,,,
O=C(Cc1ccccc1)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1,CID1049766,,,,,,,,,,0.0,0.0,0.0,,,,,
O=C(Nc1c(C(=O)NC2CCCCC2)cnn1-c1ccccc1)c1cccs1,CID1049764,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(-n2nc3c(=O)[nH]nc(C)c3c2C)cc1,CID1234251,,,,,,,,,,,,,,,0.0,,
Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21,CID2219395,,0.0,,,,,,0.0,,,,,,,,,
CCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1,CID2927213,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1,CID1365675,,,,,,0.0,,,,,,,,,,,
CCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C,CID2116789,,,,,0.0,0.0,,,,,,,,,0.0,0.0,
Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCC2CCCO2)cc1C,CID11840060,,,,,,,,,,,,,,,0.0,,
O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1,CID5027420,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCC(=O)N1C1CCCC1,CID2959250,,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,0.0
C/C(=N\NC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1,CID4048316,,,,,,,,,,,,,,,0.0,,
CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2,CID2970630,,,,,,,,,,0.0,,,0.0,,,0.0,0.0
CCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1C(C)C,CID855110,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S,CID4918667,,,,,,,,,,,,,,,0.0,,
O=C(NC(Cc1ccccc1)C(=O)N1CCC2(CC1)OCCO2)C1CCCCC1,CID3244514,,,0.0,,0.0,,,,,,,,,,,,
CC1(C)CC(=O)C(=CNCCc2ccccn2)C(=O)C1,CID2246680,,,,0.0,,,,,,,,0.0,,,,,
O=C1CC(c2ccco2)Cc2nc(N3CCc4ccccc4C3)ncc21,CID664291,,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,
Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1,CID661908,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
O=C(Nc1ccc(N2CCOCC2)cc1)C1(S(=O)(=O)c2ccccc2)CC1,CID1042697,,,,,,,,,,,,,,,0.0,,
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1,CID2092993,0.0,,,,0.0,,,0.0,,0.0,,,0.0,,,,0.0
CCSc1nnc(NC(=O)COc2cccc3ccccc23)s1,CID2092999,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,CID1462538,,,,,,,,,,,,0.0,,,,,
O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3,CID806205,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1COC(=O)CCc1nc(=O)c2ccccc2[nH]1,CID2117031,,,0.0,,,,,,0.0,,,,0.0,,,,0.0
O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)C1CCCCC1,CID2980990,,0.0,,,0.0,,,0.0,,,,0.0,,,,0.0,0.0
CCOc1ccccc1-n1c(SCC(=O)N2CCOCC2)nnc1-c1ccccn1,CID648045,0.0,,0.0,0.0,,,,,,,,,,,,,
O=C1CCCCC1Sc1nc2ccccc2o1,CID650842,,,,,,,,,,,,,,,0.0,,0.0
CCCn1nnnc1NCc1ccccc1OCc1cccs1,CID714668,0.0,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,0.0,
COc1ccc(C(=O)NC2COC(C)(C)OC2c2ccccc2)cc1,CID714665,,0.0,,0.0,,,0.0,0.0,,,,0.0,,,,,
COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1,CID644970,,0.0,,,0.0,,,,,,,,,,,0.0,0.0
COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCN(c3ccccc3)CC2)n1,CID3788601,,,,,,,,,,,,,,0.0,,,
O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccn1,CID780975,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21,CID665100,0.0,0.0,,,,,,,,,,,,,0.0,,
Cc1ccc2cc(CN(C(=O)C3CCCO3)C3CCCCC3)c(=O)[nH]c2c1,CID665101,0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,,,,
CCOc1ccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)cc1,CID665105,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,
O=C(Cn1c(=O)sc2ccccc21)N1CCOCC1,CID800208,,,,0.0,,,,,,,,,,,,,
CN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O,CID660280,,0.0,,0.0,,,0.0,0.0,,,0.0,,,,,,
N#CC1=C(N)C(C#N)(C#N)C(c2ccsc2)C2COCC=C12,CID660282,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1cccs1,CID660289,0.0,,,,0.0,,,,0.0,,,,,,,,
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,CID1025603,,,,,,,,,,,0.0,,,,0.0,,
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1,CID2422401,0.0,,,,,,,0.0,,,,,0.0,,,0.0,
O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccc2ccccc2c1,CID2957574,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C,CID2423150,,,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,
c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1,CID652210,,0.0,,,,,,,,,,,,,,,
COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1,CID2853146,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,CID711749,,,,,,,,,0.0,0.0,,,,,,,
COc1c[nH]n(C2CCCCC2)c(=O)c1=O,CID767637,,0.0,,,,,,,0.0,,0.0,0.0,0.0,,,,
O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21,CID711747,,,,,,,0.0,,,,0.0,,0.0,0.0,,,
O=[N+]([O-])c1nn(-c2ccccc2)n(O)/c1=N/Cc1ccc2c(c1)OCO2,CID2975823,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N(C)CCCC(=O)n2nc(C)cc2C)cc1,CID2200267,,0.0,,,,,0.0,,,,,,,,0.0,0.0,0.0
COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl,CID2971752,,,,0.0,,,,,,0.0,,,,,,,
COc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,CID2174083,,,,,0.0,,,,,,,,,,,,
O=C(Cc1cccs1)Nc1ccccc1NC(=O)Cc1cccs1,CID2174082,,,0.0,,0.0,,0.0,,,,,,0.0,0.0,,,
COC(=O)c1cc(Br)c(=O)n(CCN2CCCCC2)c1,CID661158,0.0,,,,,,0.0,,,,0.0,,,,,0.0,0.0
O=C(NC1CCCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1,CID2300454,0.0,0.0,,0.0,,,,,0.0,,,0.0,0.0,,,,0.0
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID711634,,,,,,,,,,,,,,0.0,,,
O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1,CID1328564,,,,,,,,,,,,,,0.0,,,
CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)O1,CID339661,,,,,,0.0,,0.0,0.0,,,,,,0.0,,
Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2,CID655749,0.0,0.0,,,0.0,,,,,,,,0.0,,,,
CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC,CID2862130,,,,,,,,,,,,0.0,,,,,
COc1cccc(C(=O)NC2CCN(C(=O)N3CCCCC3)CC2)c1,CID655741,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,,,
CC1=CS/C(=C(/C#N)C(=O)NCc2ccco2)N1c1ccccc1,CID2130698,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,,0.0,,,,
COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)cc1,CID2562839,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,,
CCN(CC)CCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1,CID5771244,,,,,,,,,,,,,,,0.0,,
Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21,CID1249909,0.0,0.0,,,,,,,,,0.0,,,,,,
CC(=O)Nc1ccccc1OCC(=O)c1ccc2c(c1)OCO2,CID2525671,,,,,,0.0,0.0,,,0.0,,,,0.0,0.0,,
Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)no2)cc1,CID1249903,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID653587,,,,0.0,0.0,,0.0,,,,0.0,,,,,0.0,
O=c1/c(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)sc2n1CCN=2,CID653580,,,,,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,,
OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccccn2)CC1,CID653582,,,,0.0,,,0.0,,0.0,,,0.0,0.0,,,,
O=C(NCc1ccccc1)C(=O)NCC1COc2ccccc2O1,CID2900092,,,,,,,,,0.0,,0.0,,,,,,
O=C(Cn1c(-c2cncs2)nc2ccccc21)NCc1ccccc1,CID832322,,,,,,,,,,,0.0,,,,,,
COc1ccccc1-n1c(SCC(=O)NC2CCCC2)nc2cccnc21,CID653588,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,,0.0,0.0
CC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1,CID1599521,,,,,,,,,,,,,,,0.0,,
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCC1=CCCCC1,CID1082933,0.0,,0.0,,0.0,,,0.0,,,,,,,,0.0,
COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,CID1107085,,,,,,,,,,0.0,,,,,,,
CCN1C(=O)N(CC)C(O)(c2ccccc2)C1(O)c1ccccc1,CID5171033,,,,,,,0.0,,,0.0,,,,,,,
c1csc(Cc2nn3c(-c4ccncc4)nnc3s2)c1,CID663172,0.0,,,,,,0.0,,,,,,,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccn1,CID663177,,,,0.0,,,,0.0,,,,,,,,,0.0
COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1,CID663176,,,0.0,,,,0.0,,,,,,,,,0.0,0.0
COc1ccc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1,CID1130557,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1,CID2614123,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,0.0
Cc1ccc2c(c1)CCCN2C(=O)c1ccncc1,CID1245932,0.0,,,,,,,,0.0,0.0,,,0.0,0.0,0.0,0.0,
C/C(=N\NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccccc1,CID3719985,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc2sc3ccccc3n12)N1CCN(c2ccccc2)CC1,CID1298488,0.0,,,,0.0,,0.0,,,,,0.0,,,,,0.0
COC(=O)c1sccc1NC(=O)NC1CCCCC1,CID896453,,,,,,,,,,,,,,,0.0,,
c1coc(CN2CN=C(Nc3nc4ccccc4s3)NC2)c1,CID666076,,,0.0,,,,,0.0,,0.0,,,,,,,
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,CID1822098,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2noc(-c3ccncc3)n2)nc1,CID808216,,0.0,0.0,0.0,,,,,,,,,,,0.0,,
O=C1OCCC1Sc1nc(-c2ccccc2)cs1,CID2969359,,,,,,,0.0,,,,,0.0,,,0.0,,0.0
CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1,CID651558,,0.0,,0.0,0.0,,,,,,,0.0,,,,,
O=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1,CID2997817,0.0,,,,0.0,,,,,,,,,,,,0.0
COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,CID2997816,,,,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,,,
Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1,CID2997814,,,,,,0.0,0.0,,,0.0,0.0,,0.0,,,,
O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,CID2997819,,0.0,,,0.0,,,,,0.0,,,0.0,,,,
CCOc1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl,CID1792628,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1,CID1175766,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1,CID2999059,,,,,,0.0,,,,,0.0,,0.0,,0.0,,0.0
O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,CID2332663,0.0,0.0,,0.0,0.0,,,,0.0,,,0.0,,,,,0.0
CCOC(=O)C1(C)C=C(Nc2ccc(OCC)cc2)C(=O)N1c1ccccc1,CID5226720,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2-c2ncnc3c(N4CCOCC4)cc(N4CCOCC4)c1c23,CID1521266,,0.0,,,,,,0.0,,,,,,,,,
Brc1ccc(-c2noc(COc3ccc4c(c3)CCC4)n2)o1,CID1521267,0.0,,,,,,0.0,,0.0,,0.0,,,,,,0.0
Cn1c(C(=O)OC(C(=O)NCc2ccco2)c2ccncc2)cc2sccc21,CID3228536,,,,,,,,,,,,,,0.0,,,
CCOC(=O)/C(C(=O)c1ccccc1)=C(/N)NCc1ccco1,CID2190717,0.0,,,,0.0,,,0.0,,,,,,,,0.0,0.0
CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,CID966835,,,0.0,,,,,,0.0,,,,,,,,
O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2cccs2)cc1,CID3238079,0.0,,,,0.0,,,,0.0,,,,,,,,
O=C(Nc1ccc2snnc2c1)N1CCSCC1,CID778366,,,,,,,,,,0.0,,,,,,,
O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1,CID3238071,,,,,0.0,0.0,,,,,,,,,,,
CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,CID3238075,,,,,,,,,,0.0,,,,0.0,,,
c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1,CID1290684,,,,,,,0.0,,,,0.0,0.0,,,,,
Cc1cc(=O)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)[nH]1,CID1146581,,,,,0.0,,,,0.0,0.0,,,,,,,0.0
C(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1,CID5389585,,0.0,,0.0,,,,,,0.0,,,,,,,
COC1=C(OC)c2ccccc2C(C(=O)O)N/C1=C(/C)Nc1ccncc1,CID2999057,,,,,0.0,,,,,,,,0.0,,,0.0,
N#C/C(C(=O)CN1CCOCC1)=C1\Nc2ccccc2S1,CID5738729,,,,,,,,,,,,,,,,,0.0
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1,CID2964766,,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
C=CCn1c(SCC(=O)N2CCOCC2)nc(=O)c(Cc2ccccc2)c1O,CID1213848,,,,,,,,0.0,,,,,,,,0.0,0.0
O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1,CID2964768,,,0.0,,,,,,,,,,0.0,,,,
O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,CID3000149,,,,,,,,,,0.0,,,,,,,
CCOc1ccccc1NC(=O)NC1CC2CCCC(C1)N2Cc1nnnn1CCc1ccccc1,CID647224,,,,,,,,,,0.0,,,,,,,
O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,CID647220,0.0,,,,0.0,,,0.0,,0.0,,,,,,,0.0
COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,CID647222,0.0,,0.0,,,,,0.0,0.0,,,,,,,,
O=C(CC(=O)NN=C1CCCCCC1)NCc1cccnc1,CID682038,,,,,,,,,,,,,,,0.0,,
O=C(c1cc2ccccc2oc1=O)N1CCN(CCc2ccccc2)CC1,CID1245644,0.0,,0.0,,,,0.0,,0.0,,,,,,,,0.0
COc1ccc(-c2nc(SCc3ccccc3)n(C(=O)c3ccco3)n2)cc1,CID1288879,,,,,,,,,,,,,,,0.0,,
CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2cccs2)C3C1=O,CID3242052,,,,,,,,,,,0.0,,,,,,
O=Nc1c2nc3ccccc3n(O)c-2c2ccccc12,CID3242057,,,0.0,0.0,,,,,,,,,,,,,
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nn1cnnc1,CID766152,,,,,,0.0,,,,,,,,,,,
CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCC(C)CC2)c1C,CID3665398,,,,,,,,,,,,,,,0.0,,
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1,CID2890554,,,,,,0.0,,,,,,,,,,,
C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1,CID1987481,,,,,,,,,,0.0,,,,,,,
COc1ccc(OCCNC(=S)Nc2cccc3ccccc23)cc1,CID1824838,,,,,,,,,,,,,,,0.0,,
Nc1cc(=O)[nH]c(=O)n1Cc1ccco1,CID833803,,0.0,,,,,,,,,,0.0,,,,,
c1cc(-c2nnc(-c3ccncc3)o2)ccn1,CID699787,,0.0,,,,,,0.0,,,,,,,,,
CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1,CID2857342,,,,,,,,,,,,,,,,0.0,0.0
CC1(C)C(c2ccco2)=[N+]([O-])C2(CCCCC2=O)N1O,CID3151810,,,,,,,,,,0.0,,,,,,,
Cc1ccc2nsnc2c1S(=O)(=O)NC1CC1,CID971426,,,,,,,,,,,,,,0.0,,,
O=C(c1cccs1)N1CCN(C(=O)c2ccco2)c2ccccc2C1,CID3237169,,,,,,,,,,0.0,0.0,,0.0,,,,
FC(F)(F)c1cc(-c2cccs2)nc(NCc2ccco2)n1,CID3241584,,,,,0.0,,,,,,,,,,,,0.0
Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(N(C)C)cc4)n(C)c3nc12,CID3237167,,0.0,,0.0,,,,0.0,,,,,0.0,,,,
CN(C)c1ccc(CC(=O)c2nc3ccccc3s2)cc1,CID2434339,,,,,,,,,,,,,,0.0,0.0,,
Cc1cn2c(nc1=O)OC1C(O)C(COC(=O)c3ccccc3)OC12,CID3000141,,,,,,,,,,,,,,,,,0.0
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)CC1,CID2999582,,,0.0,,,,,,,,,,,,,0.0,0.0
COC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1,CID3244067,0.0,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,,
O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCC1=CCCCC1,CID3244060,0.0,,,,,,,0.0,,,,,,,,,
CC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1,CID739296,,,,,,,,,,,,,,0.0,,,
CCN1C(=O)NC(=O)/C(=C\c2ccc(N3CCOCC3)cc2OC)C1=O,CID1728913,,,,,,,,,,,,0.0,,,0.0,,
COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1,CID1462044,,,,,,,,,,,,,,0.0,,,
O=C(OCC(=O)c1cccs1)c1ccc(NC(=O)c2ccco2)cc1,CID653742,,,,,,,,,,0.0,0.0,,,0.0,,,
COc1ccccc1N1CCN(C(=O)C2=CC3=NC(c4ccco4)CC(C(F)(F)F)N3N2)CC1,CID5768180,0.0,,,,,,,,,,,,,,,,
CC1(C)NC(=O)N(CC(O)COc2ccc(N3C(=O)c4ccccc4C3=O)cc2)C1=O,CID2867647,,0.0,,,,,,,0.0,,,0.0,,,,,
O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2,CID1223860,0.0,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0
O=C(Cn1c2c(c(-c3ccccc3)cc1=O)CCCC2)N1CCCCCC1,CID5086679,0.0,,,,,,,,,,0.0,,0.0,,,,
COc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1,CID2057305,,,,,,,,,,,,,,0.0,0.0,,
CCOC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2c2ccc(OC)c(OC)c2)C=C1,CID5389938,,,,,,,,0.0,,,,,,,,,
C1=NC2=NC(c3ccc(-c4ccccc4)cc3)=CC(c3ccco3)N2N1,CID5389939,,,,,,0.0,,,,,,,,,,,
CCCCN(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1,CID2846403,,,,,,,,,,,,,,,0.0,,
O=C(O)c1cccnc1SCCc1ccccc1,CID888706,,,0.0,,,,0.0,,0.0,,,,,,,,
CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2sc(Cl)cc21,CID3242838,0.0,0.0,,0.0,0.0,,,,,,,,,,,,0.0
O=C(Nc1n[nH]c(C2CCCCC2)n1)C1CCCCC1,CID974048,,,,,,,,,,,,0.0,,,,,
Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1,CID3242836,0.0,,,,,0.0,0.0,,,,,0.0,,,,0.0,
CCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21,CID2474394,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCOCC2)c(C)o1,CID5308523,,,,,,0.0,,0.0,,,,,0.0,,,,
CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCCC3)CC1,CID5308521,,,,0.0,,,,,,,,,,,,,
CC(=O)OC(C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1cccnc1,CID651150,,,,,0.0,,,,0.0,,,,,,,0.0,
Cc1cccc(OCCC(=O)NCC(c2ccccc2)N(C)C)c1,CID3000200,0.0,0.0,,0.0,,,,,,0.0,,,,,,,
CCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12,CID3000201,,,0.0,,,,,,,,,,,,,,
O=C(COC(=O)c1cc2ccccc2s1)Nc1cccc2ccccc12,CID2273301,,,,,,0.0,,,,,,,,,,,
COC(=O)C1CC1C(NS(=O)(=O)c1ccccc1)c1ccccc1,CID3247342,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C,CID3000208,,,,0.0,,0.0,,0.0,,,0.0,,,0.0,,,
Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1,CID1347240,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1,CID3692050,,0.0,,,,,0.0,0.0,,,,,,,,,
Cc1[nH]c(N2CCc3ccccc3C2)nc(=O)c1Cc1ccccc1,CID1956043,,,,,,,,,,,,,,,0.0,,
CCN1CCCC(NC(=O)c2scc3c2CCCC3)C1,CID3525907,,,,,0.0,,,0.0,,,,,,,,,
O=C(COC(=O)c1cncc(Br)c1)NC1CC1,CID2365821,,,,,,,,,0.0,,0.0,0.0,,,0.0,,
CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1,CID1790491,,,,,,,,,,,,,,,0.0,,
O=C(Cn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21)c1ccccc1,CID653298,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,,,
O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,CID5309593,0.0,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2nnnn2CCc2ccccc2)cc1,CID892565,,0.0,,0.0,,,,,,,,0.0,,,,0.0,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCCC2)C1,CID5309598,,,,,,,,,,,0.0,,,,,,
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1,CID5337444,,,,,,,,,,,,,,,0.0,,
COc1cc2c(cc1OC)C1(N=C3C2=C(C)NN3c2ccccc2)C(=O)Nc2ccccc21,CID5337449,,,,,,,,,,,,0.0,,,,,
O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccco2)cc1,CID2212536,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID2963217,,,,,0.0,,0.0,,,,,0.0,0.0,,,,
COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1,CID832210,,,,,,,,,0.0,,,,,0.0,,,
CC1(C)CC2CC(C)(CN2CC(=O)C(C#N)c2ccccc2)C1,CID2998317,,,,,,,,,0.0,0.0,,,0.0,,,,
O=C(O)c1cccnc1NC1CCCC1,CID1432601,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(CC(O)COc2cccc(OCC(O)Cn3nc(C)cc3C)c2)n1,CID3468009,,,0.0,,,,,0.0,,,,,,,,,0.0
c1ccc(Sc2ncnc3c2oc2ccccc23)cc1,CID2877325,,,,,,0.0,,,,,0.0,0.0,,,,,
Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCN3CCOCC3)nc21,CID652665,,,,,,,,,,,,,0.0,,,,
Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(C)n1Cc1cccs1,CID2539582,,,,,,,,,,0.0,,,,0.0,,,
COc1ccc(Nc2nnc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)s2)cc1,CID4566016,,,,,,,,,,,,,,,0.0,,
O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1,CID2313407,,,,,,,,,,0.0,,,,,,,
Cc1nn(-c2nc3ccccc3s2)c(C)c1Oc1ccccc1O,CID2313402,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,0.0,
Cc1ccc(NC(=O)n2ccc(C(=O)N3CCOCC3)n2)cc1,CID5348323,,,,,,0.0,,,,,,,,,,,
CC1C(=O)C(C)C(c2ccc3c(c2)OCO3)NC1c1ccc2c(c1)OCO2,CID2876639,,,,,,,,,,0.0,,0.0,0.0,,,,
CCN1C(=O)C(CC(=O)NCc2ccc(Cl)cc2)N(CC)C1=O,CID2958006,0.0,0.0,,0.0,,,,,,,,,,,,0.0,0.0
O=C(CC1C(=O)CCCC1=O)c1ccccc1,CID1478699,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1,CID993318,,,,,,,,,,,,0.0,,,,,
CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCOCC1,CID649075,,0.0,0.0,,,,,,,,,,,0.0,,,
O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOCC1,CID2920052,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(COC(=O)c2ccc3ccccc3n2)oc1C,CID2099355,,,0.0,,,,,,,,,,0.0,,,0.0,
FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1,CID2986812,,,,,0.0,,,,,,,,,,,,0.0
OC(COc1cccc2ccccc12)CN1CCCC1,CID417352,,,,,,,,,,0.0,,,,,,,
c1ccc(C2CC3CC4(CCCC4)N2O3)cc1,CID3107523,,,,0.0,,,,0.0,,,,,0.0,,,,
O=C1OC(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21,CID662155,,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccnc1)c1cc2ccccc2o1,CID662151,,,0.0,,,,,,,,,,,,,,
Cc1cccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c1,CID15945482,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1,CID15945480,,,,,,,,,,,,,,0.0,,,
CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21,CID15945489,,,,,,,,,,,,,,,0.0,,
O=C(COc1ccc2ccccc2c1Br)Nn1cnnc1,CID2216508,0.0,,,,,,0.0,,0.0,,,,,,,0.0,0.0
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1,CID2389269,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1,CID2301800,,,,,,,,,,,,0.0,,,,,
Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc([N+](=O)[O-])c1,CID5349095,,,,,,0.0,,,,0.0,,,,,,,
CCOC(=O)Cn1nnc2c(sc3nc4c(c(-c5ccc(Cl)cc5)c32)CCC4)c1=O,CID990669,,,,,,,,,,,,0.0,,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1,CID1262031,,,,0.0,,,,,0.0,,0.0,,0.0,,,,
O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1,CID713013,,,,,,,,,,,,,,0.0,0.0,,
Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O,CID2098006,,0.0,,0.0,,,,,,,,,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)OCc2c(C)noc2C)c1C,CID2079659,,,,,,,0.0,,,,,0.0,,,0.0,,
O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1,CID890786,,,,,,,,,,,0.0,,,,,,
O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12,CID87615,,,,,,,,,,,,,,0.0,0.0,,
O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,CID2955817,,,,,,,0.0,0.0,0.0,,,,,,,,
CN(C(=O)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1)C1CCCCC1,CID6411222,,,,,,,,,,,,,,,0.0,,
COc1ccccc1NC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1,CID1316869,,,,,,0.0,,,,,,0.0,,,,,
O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2,CID3214663,,,,,,,,,,0.0,,,,,,,
O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1,CID1069530,0.0,,,,,,,,0.0,,0.0,,,,,,0.0
O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1,CID3240085,,,,,,,,,,,,,,,,0.0,0.0
Cc1ccc(-c2nn(CC(=O)NCc3ccco3)c(=O)c3ccccc23)cc1,CID3240081,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,,,
Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,CID3240082,0.0,,,,,,,,,,,,,,,,
Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc2n(C)c1=O,CID3240088,,,,0.0,0.0,,0.0,,,,,,,,,,
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCc1ccco1,CID649514,,,0.0,0.0,0.0,,,,,,0.0,,,,,0.0,0.0
CN(C(=O)c1ccncc1)c1nnc(-c2ccccn2)s1,CID649519,,,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,
Cc1nn(C)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-],CID831427,,,,,,,,,,,,,,,0.0,,
Nc1nc(-n2cnnc2)nn1-c1ccccc1,CID802375,,0.0,0.0,,,,,,,,,,,,,,
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2,CID1084691,,0.0,0.0,,0.0,,,0.0,,0.0,0.0,,,,,,
O=C(NC1CCCCC1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,CID651999,,0.0,,0.0,,,,0.0,0.0,,,,0.0,,,,
O=C(c1cc(-c2cccs2)on1)N1CCCc2ccccc21,CID5309383,0.0,,,,,,,,,,,,,,,,0.0
CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1,CID2886111,,,,,,,,,,,,,,0.0,,,
CC1=C(C(=O)N2CCCCC2)C(c2cccs2)NC(=O)N1,CID2886110,,,,0.0,0.0,,,,,,0.0,,0.0,,,,
O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,CID288577,,,,,,,,,,,,,,,0.0,,
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1cccc(O)c1,CID2350548,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc2nc(Nc3ccc4c(c3)OCO4)sc2c1,CID3239232,,,0.0,0.0,0.0,,,0.0,,,,,,,,,
CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C,CID3239231,,,,,,0.0,,,,0.0,0.0,,,,,,0.0
CC(NC(=O)c1ccco1)C(c1cccs1)N1CCOCC1,CID4448844,,,,,0.0,,,,,,,,0.0,,,,
COc1ccc(CCNC(=O)c2ccc(=O)[nH]n2)cc1OC,CID660163,,0.0,,,,,,,0.0,,0.0,,,,0.0,,
O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccccc1,CID646865,0.0,,0.0,,,,,,0.0,0.0,0.0,,0.0,,,,0.0
O=C(CCn1nnc2ccccc21)Nc1nnc(-c2ccccc2F)s1,CID646862,0.0,,,,0.0,0.0,,,,0.0,,,0.0,,,,
Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccccn2)cc1,CID2527785,,,,,,,,,,,,,,,0.0,,
CS/C(=N\CCCN1CCOCC1)NS(=O)(=O)c1cccs1,CID2343155,,,0.0,,0.0,,,,0.0,,,,,,,,
Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3,CID745328,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,CID2107670,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)N(CCN1CCOCC1)C1(C(=O)Nc2ccccc2)CCCCC1,CID2999514,0.0,,,,,0.0,,,,,,,,,,0.0,0.0
COc1ccccc1OCC(=O)OCC(=O)NCCN1C(=O)CSC1=O,CID2999515,,,,,,,,0.0,,,,,,,,0.0,
COCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1C,CID2200145,,,,,0.0,,,,,,,,,,,,
CC(c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(Cl)cc1)N(C)C,CID2999516,,,,,0.0,,,,,,,,,,,,0.0
Cc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1,CID1246558,,,,,,,,,0.0,,,0.0,,0.0,,,
Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)no1,CID5310005,,0.0,0.0,,,,,,,,,,,,,,
CCN1CCN(CC(=O)NC2CCCCC2)C(=O)C1=O,CID5310007,,,,,,,,,,0.0,,0.0,0.0,,,,0.0
CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O,CID5310001,,,,,,,,,,,,0.0,,,,,
COCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C,CID650159,,0.0,,,,,,,0.0,0.0,0.0,,,,,0.0,0.0
CCOc1ccc(-c2nnc(N(CC)C(=O)C3CCC3)s2)cc1,CID650155,,0.0,,,,,0.0,0.0,,,,,0.0,0.0,,0.0,
COC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,CID716787,,,,,,,0.0,,,,,0.0,,0.0,,0.0,
Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,CID2527124,,0.0,0.0,,,,0.0,0.0,,0.0,,,,,,,
CC(NCCCNC1CCCCC1)=C1C(=O)CC(C)(C)CC1=O,CID2864826,0.0,,,,,,,0.0,,,,,,,0.0,,
c1csc(-c2nnc3ccccn23)c1,CID1243259,,0.0,0.0,,,,,,,,,,0.0,,,,0.0
O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1,CID2475635,,,,,,,,,,,,0.0,,,,,
COc1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F,CID1914022,,,,,,0.0,,,,,,0.0,,,,,
Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,CID2060921,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,
O=C(CN(C(=O)c1cc2c(s1)CCC2)C1CCCC1)NCc1cccs1,CID644479,,,0.0,,0.0,,0.0,,,,0.0,,0.0,,0.0,,
OC(c1ccc(Cl)cc1Cl)C(Cc1cccnc1)n1cncn1,CID658708,0.0,,,,,,,,,,,,,,,,
N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1,CID658709,,,,0.0,0.0,0.0,0.0,,,,0.0,,,,,0.0,
OCc1cn(-c2ccccc2)nc1-c1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,CID1355983,,,,,,,,,,,,,,,,,0.0
N#Cc1c(NCc2ccccc2)ccnc1NCc1cccnc1,CID658703,,0.0,,,,,,,,0.0,0.0,0.0,,,,0.0,
Cc1ccc2c(c1)N/C(=C1/C=C(NC(=O)/C=C/c3ccccc3)C=CC1=O)O2,CID5346044,,,,,,0.0,,,,,,,,,,,
O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21,CID3235677,0.0,,,0.0,,,0.0,,,,0.0,0.0,,,,,0.0
O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,CID2419809,,0.0,,,0.0,,,,,,0.0,,,,,,0.0
COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC=CCC1C(=O)O,CID3235678,,,,,,,0.0,0.0,,,,,,,,0.0,
Cc1nn2c(=O)cc(CSc3nc4ccccc4[nH]3)nc2s1,CID5307647,0.0,0.0,,,,,,,0.0,0.0,,,0.0,,,,
O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)ccc2N1,CID5307644,,,,,,,,,,,,,,,,0.0,
O=C1CCCN1CCCNc1ccc(S(=O)(=O)N2CCCCC2)cn1,CID2533776,,,0.0,,,,,,,,,,,,,,0.0
CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)CCC2,CID2695338,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,,0.0,
CCc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,CID678808,,,,,,,,,,,,,,,0.0,,
CN1CCC(N(C)C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1,CID2997997,0.0,,,,0.0,,0.0,,,,,,,,,,0.0
O=C(NCc1ccco1)Oc1ccccc1,CID692191,,,,0.0,,,,,,,,,,,,0.0,
COc1ccccc1C1(CC(=O)N2CCCCC2)CCOC(C(C)C)C1,CID2965350,,,,,,0.0,,,,,,,,,,,
O=C(OCC(=O)N1CCOCC1)c1ccccc1SCC(=O)N1CCCC1,CID2997998,,,,,,,,,,,,,,,,0.0,
CCn1c2ccccc2c2nnc(SCc3cc(=O)n4ccsc4n3)nc21,CID2997999,,0.0,0.0,,,,0.0,,,,,,,,,,0.0
O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1CC1CCCO1,CID663458,,,,0.0,,,,,,,,,,,,,
CCn1c(NCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C,CID663453,,0.0,,0.0,,,,0.0,,,0.0,,,,0.0,,
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc2cccnc12,CID788570,,0.0,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,0.0
N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)sc2c1CCCC2,CID646037,,0.0,0.0,,,0.0,,,0.0,,,0.0,,,,0.0,
O=C1NC(c2cccnc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,CID646034,,,,,0.0,,,,,,,,,,,,0.0
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1,CID646032,,,0.0,,0.0,,,0.0,,0.0,,0.0,,,,0.0,0.0
COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,CID646039,0.0,,,,,,,0.0,,,,,0.0,,,0.0,
Cn1c(-c2ccccc2)cc2c3no[n+]([O-])c3ccc21,CID657462,0.0,,,0.0,,0.0,,0.0,,,,,0.0,0.0,,0.0,
COc1ccccc1N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,CID1074695,,0.0,,0.0,0.0,,,,,,,,,0.0,,0.0,0.0
N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1ccccn1,CID657464,,0.0,,,,,,,,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,CID5307128,,,,,,0.0,0.0,,,,,,,,,,
COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)N=C3N=C(c4ccco4)NN32)cc1,CID5309948,,,,,,,,,,,,,,,,0.0,
CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,CID5309941,0.0,,,,,,,,,,,,,,,,0.0
Cn1c(C(=O)N2CCCC2)cc2c(=O)n(C)c3ccccc3c21,CID5309947,,,,0.0,,,,0.0,,,,,,,,,0.0
Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1,CID2068327,,,,,0.0,,,,,,,,,,,,
CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)s1,CID3236911,,,,,0.0,,,,0.0,,,0.0,,,,,
O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1CC2CC(C1)c1cccc(=O)n1C2,CID659821,,,,,,,,,0.0,,,,,,,,0.0
c1coc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,CID659826,0.0,0.0,,0.0,0.0,,,,,,,,,,,,
Cc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)n2ncnc2n1,CID666745,,0.0,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1,CID650962,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
COc1ccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1OC,CID650963,0.0,,,,,,,,,0.0,,,,,,,0.0
CC(=O)Nc1cc(OC(=O)c2ccco2)cc(OC(=O)c2ccco2)c1,CID1381789,,,,,,,,,,,0.0,,0.0,,,,
O=S(=O)(c1cccs1)N1CN(CC2CCCO2)c2nc3ccccc3nc21,CID664103,,,0.0,,,0.0,,,,,,,,,,,0.0
Cn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(=O)n(C)c3ccccc3c21,CID3243126,,0.0,,,,,,,,,,,,,,,
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1,CID730698,,,0.0,0.0,,,,,0.0,,,,,0.0,,0.0,
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1,CID730696,,,,,,,,,,,,,,0.0,,,
O=c1/c(=C/c2ccco2)sc2n1CCCN=2,CID2891446,,,,,,,,,,,,,,,0.0,,
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12,CID2963764,,,,,,,,,,,,0.0,,,,,
CC(C)CCN1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,CID3238146,,,0.0,,,,,0.0,,,,,0.0,,,,0.0
N#CCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1,CID2406214,0.0,,,,0.0,,,,,,0.0,,0.0,,0.0,,0.0
O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccco1,CID2562142,,,,,,,,,,0.0,,,,,,,
C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCCO3)CC1,CID1375750,0.0,,,,,,,,,,,0.0,,,,,0.0
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1,CID3168202,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-],CID1209484,,,,,,0.0,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCC2(CC1)OCCO2,CID3245679,,,,0.0,,,,,,,0.0,,0.0,,,,
CCOC(=O)C1CCN(C(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,CID3245676,,,,,,,0.0,0.0,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2)cc1,CID3245670,,,,,,,,0.0,,,,,,,,0.0,
Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1,CID784132,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,,,0.0
Cn1c(CO)cnc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,CID1479650,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)no1,CID2586077,,,,,,,,,,,0.0,,,,,,
CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1,CID3238366,,,,,,,0.0,0.0,,,,,,,,,0.0
Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2,CID657773,0.0,,,0.0,,,,0.0,,,,,,,,,
Cc1c(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(=O)n(-c2ccccc2)n1C,CID5307900,,0.0,,,,,,,,,,,,,,0.0,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21,CID5307905,,,,,,,,0.0,,,,,,,,0.0,
O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCOCC1,CID5307904,,0.0,,,,,,,,,,,0.0,,,,
CCN(CCNC(=O)c1cc(C)nn1-c1ccccc1)c1ccccc1,CID5307906,0.0,0.0,,0.0,,,,,,,,,,,,,
Cn1c2c(c(=O)n(C)c1=O)CN(CCN1CCNCC1)CN2,CID707054,,,,0.0,,,,,,,,0.0,,,,,
O=C(Nc1nnc(CC(=O)N2CCOCC2)s1)C1COc2ccccc2O1,CID645542,,0.0,,,,,,,,,,,,,,,0.0
CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,CID3240718,,,0.0,0.0,0.0,,,,,,0.0,,0.0,,,,
CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,CID3240716,,,,,0.0,,,,0.0,,,,,,,,
Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)O)cc1)C2=O,CID701383,,,,,,,,,,,,,,,0.0,,
COC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Sc1ccccn1,CID1473656,,,,,,,,,,,,0.0,,,,,
Cc1noc(C)c1C(=O)NCCCN1CCCC1=O,CID2225560,,0.0,0.0,,,,,,,0.0,,,,,,,
O=C(/C=C/c1ccco1)NC(=S)NCc1ccccc1,CID786700,,,,,,0.0,,,,,,,,,,,
COc1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1,CID2028588,0.0,0.0,0.0,0.0,,,,,,,,,0.0,0.0,0.0,,
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O,CID2092707,,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,,
C#CCNC(=O)C1=CC(c2csc3ccccc23)CC(OCCCCO)O1,CID16197180,,,,,,,,,,,,,,,0.0,,
CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,CID984193,,0.0,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,,,0.0,0.0
Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl,CID1259811,,,,,,,,,,,0.0,,,,,,
Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,CID2137307,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)Nc3cccnc3)c3ccccc3)ccc2n(C)c1=O,CID5307499,0.0,0.0,,,,,,0.0,,,,,0.0,,,0.0,
O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,CID655082,,0.0,0.0,,,,,,,,,,,,,0.0,
CC1CCCN(CC(=O)C(C#N)=C2Nc3ccccc3N2)C1,CID5738658,,,,,,,0.0,0.0,,,,,,,,,
Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc2c1=O,CID1301288,0.0,,0.0,,,,0.0,,0.0,0.0,0.0,0.0,,,,,
O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCO2,CID743082,,,,,,0.0,,,,,0.0,,,,,,
COc1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1,CID743084,,,,,,,,,,,0.0,,,,,,
Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)n1,CID998901,,,,,,,,,,,,0.0,,,,,
CCC(=O)Nc1nc2c(s1)COc1ccccc1-2,CID3634185,,,,,,,,,,,,0.0,,0.0,,,
COc1ccc(-c2nnc(NC(=O)c3ccccc3F)s2)cc1,CID1364769,,,,,,0.0,,,,,,,,,,,
O=C(CSc1ccc(Cl)cc1)N/N=C/c1cccnc1,CID677552,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1,CID2980592,,,,0.0,0.0,,,,,,0.0,0.0,0.0,,,0.0,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)oc1C,CID2999308,,,0.0,,,,0.0,,0.0,,,,0.0,,,,
CSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1,CID2980599,0.0,0.0,,,0.0,,,,,0.0,,,,,,,0.0
O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,CID2999304,,,,,,,,,,,,,,,0.0,,
CCOC(=O)COc1ccc(Oc2nc(C)cc(OC)n2)nn1,CID5389289,,,,0.0,,,,0.0,,0.0,,,,,,,
O=C(NC1CCCCC1)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,CID661508,,,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,,,,0.0
COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)S(C)(=O)=O,CID3139244,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ccc21,CID9551534,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1,CID9551539,,,,,,0.0,,,,,,,,,,,
Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1,CID1387323,,,,,,,,,,,,0.0,,,,,
Cc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1,CID568837,,,,,,,,,,,,,,0.0,,,
Cc1ccc(/C=C/C(=O)N2CC(C)CC(C)C2)o1,CID5865129,,,,,,0.0,,,,,,,,,,,
Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2nonc12,CID662052,,0.0,,,,,,,0.0,,,,,,,,
Cc1nc(Sc2cccn2C)c(C(F)(F)F)c(=O)[nH]1,CID662051,0.0,0.0,,,0.0,,,0.0,,0.0,,,,,,,0.0
Cc1cc(C(=O)NCCC2=CCCCC2)c(C)o1,CID2712666,,,,0.0,,,,,,0.0,,,0.0,,,,
Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,CID5389281,,,,,,,0.0,,,,,,,,,,
CCCCCCC1/C(=N/O)CCC1C(=O)OC,CID659645,,0.0,,,,,,,,,,,,,,0.0,0.0
O=C(Nc1ccc(Oc2ccc(NC(=O)C3CCCO3)cc2)cc1)C1CCCO1,CID2933581,,,0.0,,,0.0,,0.0,,,,,,,,,
CCOC(=O)N1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,CID3242829,,0.0,0.0,0.0,0.0,,,,,,,,,,,0.0,
O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO,CID2856716,,,,0.0,,0.0,,0.0,,,0.0,,,,,,0.0
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1,CID569723,,,0.0,,,,,,,,,,,,,,
N#C/C(C(=O)CN1CCOCC1)=C1\NC(c2ccccc2)=CS1,CID5665590,,,,,,,,,0.0,,,,,,,,
COc1ccccc1-c1c(C)nn2c(NCCN3CCCC3)cc(C)nc12,CID4179698,,,,,,,,,,,,0.0,0.0,,,,
O=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,CID2325736,,,0.0,,0.0,,0.0,,,0.0,,,,,,,
c1ccc(CNc2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)cc1,CID1043362,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
O=C1C2=C(c3ccccc31)[N+](=O)C1CCCCC1N2[O-],CID5111649,,,,,,,,,,,,,,0.0,,,
O=C1C=CC=C/C1=C\NS(=O)(=O)c1cccs1,CID5742461,,,0.0,,,0.0,0.0,,,,,,,,,,
N#CC1=C2NC(=O)c3ccccc3N2C(c2ccccc2)C1=O,CID5742462,,,,,,0.0,,0.0,,,,,,,,,
CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21,CID5742469,,,,,,0.0,,0.0,,,0.0,,,,,,
CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2)CC1,CID5742468,,,,0.0,,,,,,,,,,,,,
Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1,CID993511,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC1=NC(=O)C(F)(C(F)(F)F)S1)NC1CCCCC1,CID2968311,,,,,,,,,,,,,,,,,0.0
O=C(CCCC(=O)Nc1cccnc1)Nc1cccnc1,CID728924,,0.0,0.0,0.0,,,,0.0,,,,,,,0.0,,
Cc1ccccc1NC(=O)Cc1nc(CCl)cs1,CID2447523,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCC1,CID1246859,0.0,0.0,,,,,,,,,0.0,0.0,,,,0.0,0.0
CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1,CID2187408,,,,,,,,,,,,,0.0,,,,
CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1,CID2999930,,,,,,0.0,,,,,0.0,,,,,,
O=C(N/N=C/c1ccco1)c1ccn[nH]1,CID768290,,,,,,,,,,,,,,0.0,0.0,,
O=C1c2ccccc2CC1Sc1nnc(-c2ccncc2)o1,CID646549,,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,
Cc1ccc(CNC(=O)Cc2noc3ccccc23)cc1,CID1482045,,,,,,,,,,,,,,0.0,,,
CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1ccccn1,CID646547,0.0,,,,,,,,0.0,,,0.0,,,,,
O=C(CN1CCC(O)(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1,CID646544,,,,,,,,,,,,0.0,,,,,
O=C(CN(CCc1ccccc1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1,CID646542,,,,,,,,0.0,0.0,0.0,,0.0,,,,,
O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)NCc1ccc2c(c1)OCO2,CID646540,,,0.0,,,,,,0.0,,0.0,0.0,,,,,0.0
CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C,CID855575,,,,,,,,,0.0,,,,,,,,
Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,CID990362,,,,,,,,,,,,0.0,,,,,
Cc1ccc2cccc(S(=O)(=O)n3nc(C)cc3C)c2n1,CID972814,,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0
Cn1cccc1-c1cc(C(=O)O)[nH]n1,CID644947,,,,0.0,,,,0.0,,,0.0,,0.0,,,,
O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)NCc1ccccc1,CID644943,,,,,,,,0.0,,,,,,,,,
O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)NCc1cccs1,CID644942,,0.0,,,0.0,0.0,,,,0.0,0.0,,,,,0.0,0.0
Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,CID2913333,,,,,,,,,,,,,,,0.0,,
CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,CID3245139,0.0,,,,0.0,,,,,,,,,,0.0,,
O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(C2CCCCC2)CC1,CID1252786,0.0,,,,,,,,,,,,,,,,
CCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1,CID2079375,,0.0,0.0,,,,,0.0,,0.0,0.0,,,0.0,,0.0,
O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sccn12,CID2079373,,,,,0.0,,,,0.0,,,,,,,,
Cn1ncc(Cl)c1C(=O)N/N=C/c1ccccn1,CID831839,,,,,,,,,,,,,,,0.0,,
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1,CID5389892,,,,,,,0.0,,,,,,,,,,
O=c1cc(C(F)(F)F)oc2c1ccc1ccccc12,CID830122,,,,,,,,,,,,,,0.0,,,
COc1ncnc(OC)c1NC(=O)c1ccc(F)cc1,CID2303493,,,,,,,,,,,,,0.0,0.0,,,0.0
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)C1CCC1,CID651906,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,0.0,,,,,
Cc1ccc(C2(C)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1,CID2997725,0.0,,,,0.0,,,0.0,,,,0.0,,,,,0.0
COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,CID1146591,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1,CID2999029,0.0,,,,,,,,,,,,,,,0.0,
O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,CID2999021,,,,,,,,,,0.0,,,,0.0,,0.0,
O=C(O)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1,CID2415301,,,,,,,,,,,,,,,0.0,,
Cc1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(=O)n(-c2ccccc2)n1C,CID2091701,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(OCc2ccccc2)cc1,CID2224964,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1,CID2339924,,,,,,,,,,,,,,0.0,,,
NC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCC2,CID2100008,,,,,,,0.0,,,,0.0,,,,,,
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1,CID3405291,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2,CID658922,,0.0,,0.0,,,,,,,,,,,,,
CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1,CID3180974,,,,,,,,,0.0,0.0,,,,,,,
CCCc1cc(=O)nc(Nc2ccc(N3CCCCC3)cc2)[nH]1,CID2062268,,,0.0,0.0,,,,,,,0.0,0.0,,,,0.0,
c1csc(C(c2nnnn2C2CCCC2)N2CCOCC2)c1,CID653988,,0.0,0.0,,,,,0.0,,,,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1,CID653981,0.0,,,0.0,,,0.0,,,,0.0,0.0,,,,0.0,0.0
O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1,CID653985,0.0,,,,0.0,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc3c(c2)OCO3)cc1,CID658927,,,,,,,,0.0,,,,,,,,,
O=C1NC2(CCCCC2)Cc2ccccc21,CID770077,,,0.0,,,,0.0,0.0,,0.0,0.0,,,,,0.0,
Nc1nc2c3ccccc3nc(C3CC3)n2n1,CID2235369,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,0.0,,
Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1,CID1891806,,0.0,0.0,,,,,0.0,,,0.0,,,,,0.0,
Cc1ccn2cc(C(=O)Nc3ccccc3N3CCOCC3)nc2c1,CID655585,0.0,0.0,,,,,0.0,,,,,,,,0.0,,0.0
CCn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,CID655582,,0.0,,0.0,0.0,,,,0.0,,,0.0,,,,,
Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1,CID655580,,,,,,,,,,,,,,,,,0.0
COc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccccn4)nc4ccccc34)o2)c1,CID2372481,0.0,,,,,,,0.0,,0.0,,,,,,0.0,
CC1(C)C(c2ccccn2)=[N+]([O-])C(C)(C)N1O,CID871101,,,0.0,0.0,,,,,,,,,,,0.0,,
Cc1ccc(-c2csc3n[nH]c(=S)n23)cc1,CID2383729,,0.0,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,
O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308394,,,,0.0,,0.0,,,,,,,,,,,
CCCN1CCN(C(=O)c2cccc3c2C(=O)N(CCOC)C3)CC1,CID5308391,,,,0.0,,,0.0,,,,,,,,,,
Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)on1,CID5308392,,,,,,,,,,,,,0.0,,,,
Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,CID3291469,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc1O,CID2352325,,,,,,,,,,,,,,,0.0,,
Cc1nc(NC(=O)CSc2nnc(C)n2CC2CCCO2)sc1C,CID652671,0.0,,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,0.0
[O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1,CID877195,,,,,,,0.0,,,,,,,,,0.0,0.0
COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1,CID655322,,,,,0.0,,,,0.0,,,,0.0,,,,
Cc1cc(=O)n2c3c(sc2n1)C(=O)N(Cc1ccccc1)C3=O,CID655327,,,,,,,,0.0,,,,,,,,0.0,
COc1ccc(NC(=O)c2ccccc2Cl)cc1NC(=O)CN1CCOCC1,CID655326,,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(C2(C(=O)NCC3CCCO3)CCOCC2)cc1,CID2951554,,0.0,,,,,0.0,,,,,,,0.0,,,
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3236531,,,,,,,,,,,0.0,,,,,0.0,
Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1,CID878196,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnnn1C1CCCC1)Nc1cccc(NC(=O)c2ccco2)c1,CID654638,0.0,0.0,,,,,,,,,,,,,0.0,0.0,
CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1,CID654639,,0.0,,,,,,,,0.0,,0.0,,,,,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccccn2)CC1,CID5308979,,,,,,,,,,,0.0,,,,,,
O=c1nc(Nc2nc3ccccc3o2)[nH]c2c1CCCC2,CID831701,,0.0,,,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,
CSc1nsc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,CID1266194,,,,,0.0,,0.0,,0.0,,,,,,0.0,,
O=C1C=CC=C/C1=C1\NN=C(c2ccc(C(F)(F)F)cc2)O1,CID5396674,,,,,,,0.0,,,,,,,,,,
Cc1noc(C)c1CSc1nnc(-c2ccccc2F)n1CCc1ccccc1,CID2108079,0.0,,,,,,,,,,0.0,,,,,,
CC1Cc2ccccc2N1c1ncnc2nc[nH]c12,CID5000908,,1.0,,,,,,,,,0.0,,,,0.0,0.0,
O=C(CSc1ncn(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1,CID1292449,0.0,0.0,,,,,,0.0,,0.0,,,,,,0.0,
COc1ccc(C(=O)CSc2nc(=O)c3c(C)cc(C)nc3[nH]2)cc1OC,CID5647837,,0.0,,,,,,0.0,,,,,,,,,
O=C(/C=C/c1ccccc1)Oc1ccc(C(=S)N2CCOCC2)cc1,CID1100725,,,,,,,,,,,,,,0.0,,,
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1,CID662351,,,,,,,,,,,,,,,,0.0,
CS(=O)(=O)N1CCc2cc(-c3csc(NCC4CCCO4)n3)ccc21,CID651915,0.0,,0.0,,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,
Cc1cc(NC(=O)CCC2CCCCC2)no1,CID903091,,,,,,,,,0.0,0.0,,,,,,,
CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1,CID2956276,,0.0,0.0,,,,,,,0.0,,,,,,,0.0
CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N,CID939549,,,,,,0.0,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,CID1077681,,,,,,0.0,,,,0.0,,,,,,,
CC(C)=C1SC(N2CCCCC2)=NC1=O,CID919644,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,CID847927,0.0,,,,,,0.0,,,,,,,,,0.0,
Nc1cc(C(=O)N2CCCC2)cc(C(=O)N2CCCC2)c1,CID847921,,,,0.0,,,,0.0,,,,,,,,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1,CID3242290,,,0.0,,0.0,0.0,,0.0,,,,,,,,0.0,0.0
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCc2ccccc2C1,CID3242294,,,,,,,,,,,,,,,,,0.0
COCCN1CSC(=S)N(Cc2ccco2)C1,CID3242299,,,,,,0.0,0.0,,,0.0,,,,,,,
N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1,CID645192,,,,,0.0,,,0.0,,,,,,,0.0,,
O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCC(Cc2ccccc2)CC1,CID3241049,,0.0,,,,,0.0,0.0,,,,,,,,0.0,0.0
Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1,CID771884,,,,,,0.0,,,,,,0.0,,,,,
CN1/C(=C(\C#N)C(=O)CN2CCN(Cc3ccccc3)CC2)Nc2ccccc21,CID5389277,,,0.0,,,,,,,,,,,,,,
COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,CID991447,,,,,,,,,,0.0,,,,,,,
COc1ccccc1N1C(=O)N(C(C)=O)C2C1Nc1ccccc1N2C,CID2850867,,,,,0.0,0.0,,,,,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C,CID2120187,,,,,0.0,,,,,,0.0,,0.0,,,,0.0
Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(Cl)cc1,CID1536697,,,,,,,,,,,,,,0.0,,,
Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4,CID707674,,,0.0,,,,,0.0,,,0.0,,,0.0,,0.0,
N#CC1(c2ccccc2)CCC(=NO)CC1,CID562542,,,,,,,,0.0,,0.0,,0.0,,,,0.0,0.0
O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1,CID2979668,,,,,,,,,,,,,,,0.0,,
O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,CID4072173,,,,,,,,,,0.0,,,,,,,
O=C(c1ccc2c(c1)OCO2)N1CCNc2ccccc2C1,CID3243749,,,0.0,,0.0,,,0.0,,,,,,,,,
CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2,CID3243742,,,,,0.0,0.0,,0.0,,,0.0,0.0,,,,,
CCOc1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1,CID3243743,,,,,,,,0.0,,,,,,,,,
O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,CID1306780,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)CC(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)O1,CID4619762,,,,,,,,0.0,,,,,,,,,
O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1,CID3242435,,,,,,,,0.0,,,,,,,,,0.0
CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1,CID3242434,0.0,,,0.0,,,,0.0,0.0,,,,,,,,0.0
COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1,CID3242433,,0.0,,,,0.0,,0.0,,0.0,,,0.0,,,,
O=C(CCc1nc(-c2ccccc2F)no1)N1CCC2(CC1)OCCO2,CID3242431,,,0.0,0.0,,,,,,,,,,,,0.0,
CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1,CID2188417,,0.0,,,,,,,0.0,0.0,,,,,,0.0,0.0
COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1,CID3236863,,0.0,0.0,,,,,,,,,,0.0,,,,
N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccco1,CID1714535,,,,,,,,,,,,,,0.0,,,
CC1CCCCC12NC(=O)N(Cn1nnc3ccccc3c1=O)C2=O,CID3000188,,0.0,0.0,0.0,,0.0,,,,,,,0.0,,,,
OCCn1nc2c3ccccc3nc-2n(-c2ccccc2)c1=S,CID2353872,,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,,,,,
CC(/C=N/NC(=O)c1ccncc1)=C\c1ccco1,CID1869073,,,,,,,,,,,,,,,0.0,,
O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2,CID2972574,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,,,,0.0
CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12,CID4520380,,,,,,0.0,,,0.0,,,,,,0.0,,
COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCC1,CID2972571,,,,,,,,,,,,,,,0.0,,
O=C1NCCCc2c1oc1ccc(O)cc21,CID755673,,,,,0.0,0.0,0.0,0.0,,,,,,,,,0.0
Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,CID2123457,,0.0,,0.0,,,0.0,,,,,,,,,,
COC(=O)c1nc(NC2=NCCCCC2)n[nH]1,CID2123450,,0.0,,0.0,,,0.0,,,,0.0,,0.0,,0.0,,
COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2,CID983998,,,,,,,,,,,,,,,,,0.0
COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12,CID2150776,,,,,,,,,,0.0,0.0,,,0.0,,,
CCOC(=O)c1c(NS(=O)(=O)c2cccc(OC)c2)sc2c1CCC2,CID983993,,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,0.0,,
COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1,CID9550977,,,,,,,,,,,,1.0,,,,,
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,CID4969337,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCOCC1)NC1CC2CCC1C2,CID2977485,,,,,,,,0.0,0.0,0.0,,,0.0,,,,
CCn1c(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)nc2ccccc21,CID1001529,,,,,,0.0,,,,,,0.0,,,,,
O=C(Nc1ccccc1-c1ccccc1)C1CCCN(c2ncccn2)C1,CID653555,0.0,0.0,,,,0.0,,0.0,,,,,,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,CID3235901,,,,,0.0,0.0,,,,0.0,,,,,,,
O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,CID3235902,,,,,,,0.0,,,,,,,,,,
CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,CID3235907,,,0.0,0.0,,,0.0,0.0,,,,,,,,,
COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccnc1,CID1277419,,,0.0,,0.0,,0.0,,,,,,,0.0,0.0,,
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID2126580,,,,,0.0,,,0.0,,,,,,,,0.0,0.0
CC(=O)c1n[nH]nc1NC(=O)c1ccccc1,CID570153,,0.0,,,,,0.0,,0.0,,,,0.0,,,,
O=C1Nc2ccccc2C12OC1CCCCC1O2,CID2973623,,,,,,,,0.0,,,,,,,,0.0,
O=C(COc1cc(=O)n2c(n1)SCCC2)c1ccccc1,CID911672,,,,0.0,,,,,0.0,,,0.0,,,,,0.0
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,CID866987,,,,0.0,,,,,0.0,,0.0,,0.0,0.0,,0.0,
CC1(C)N=C(c2cccs2)C(C)(C)N1O,CID911678,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1,CID750854,,0.0,,,,,,,,,,,,,,,
O=C(CSc1nnc(-c2ccncc2)o1)Oc1ccccc1,CID645267,0.0,0.0,,,0.0,,,,,,,,0.0,,,0.0,
O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,CID645266,0.0,0.0,0.0,0.0,,,0.0,,,,0.0,0.0,,,,,
Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1,CID2394470,,,,,,,,,,,,,,,0.0,,
O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCO)Cc1ccccc1,CID1343462,,,,0.0,,,,,,,0.0,,0.0,,,,
CCOc1ccc(-n2cc(C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3c2=O)cc1,CID3236398,,0.0,,0.0,,,,0.0,,,,,,,,,
COc1cc2c(cc1NCc1ccccn1)oc1ccccc12,CID2877970,,0.0,,,0.0,,0.0,,,,,0.0,,,,0.0,0.0
CC(C)(C)c1csc(NC2=NS(=O)(=O)c3ccccc32)n1,CID894147,0.0,0.0,,0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,
S=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1,CID804991,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCO2,CID969080,,,,,,,,,,,,,,0.0,,,
Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C,CID893490,,0.0,0.0,0.0,,,,,,0.0,0.0,,0.0,,,,0.0
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,CID2349729,0.0,0.0,,,,,,0.0,0.0,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1,CID2349725,0.0,,,,,0.0,,,,,,,,,0.0,,
Cn1cc(CNCc2ccccc2OCC(O)CN2CCc3ccccc3C2)cn1,CID16188484,,,,,,,,,,,,,,,0.0,,
c1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1,CID2857326,0.0,,0.0,,,0.0,,0.0,,,,0.0,,,,,
CCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(OC)cc4s3)CC2)CC1,CID3241881,,,0.0,,0.0,0.0,,,,,0.0,,,,,,
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3241880,,,,,,,,0.0,,,,,,,,,0.0
CN1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,CID3581848,,,,,,,,,,,0.0,,,0.0,,,
Cc1cccc(OCCCSc2nc3ccccc3[nH]2)c1,CID1653629,,,,,,0.0,,,,,,,,,,,
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1,CID1102034,0.0,,,,0.0,,,,,,,,,,,,
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1,CID1102035,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1,CID2884920,,,0.0,,0.0,,,,,,,,0.0,,,,
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1,CID2169492,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,,0.0,
CC1(c2ccco2)NC(=O)NC1=O,CID289051,,,,,,,0.0,,,0.0,,,,,,,0.0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)n1,CID1184553,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,CID3245438,,,,0.0,,0.0,,,,,,,,,,,
Cc1sc(NC(=O)CSc2nnnn2C2CCCCC2)c(C#N)c1C,CID3192304,,,,,,0.0,,,,,,0.0,,,,,
Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2,CID665899,,0.0,0.0,,,,,,,,,,,,,0.0,0.0
COc1cc2c(cc1OC)CN(Cc1cc(=O)n3cc(C)ccc3n1)CC2,CID665891,,,0.0,0.0,0.0,,,,,,,,,,,,0.0
Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)c1,CID665896,,,,,,0.0,,0.0,,,,,0.0,0.0,,,0.0
O=S(=O)(c1cnc[nH]1)N1CCCCCC1,CID3235988,,0.0,,,,,,0.0,,,,,0.0,,,,
CC1(C)NC(=O)N(c2ccccc2Cl)C1(C)NO,CID666543,0.0,0.0,0.0,,,,,,,,,,,,0.0,0.0,
COc1ccc(CCNC(=O)CSc2cccc3cccnc23)cc1OC,CID1103381,,,,,,0.0,,,,,,,,0.0,,,
O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)Cc1ccccc1-2,CID1103380,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1,CID2107229,,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,,
CC(=O)c1ccc(OCCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,CID2082848,,,0.0,,,,,,,,,,0.0,,,,0.0
NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1,CID2106797,,,,,,,,,,,,,,0.0,,,
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,CID2879756,,,,,,0.0,,,,,,,,,,,
CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC(C)(C)C,CID16187563,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,CID937824,0.0,,,,,,,0.0,,,,0.0,0.0,,,0.0,0.0
Cc1ccc(S(=O)(=O)/C(=C/Cl)NC(=O)c2ccccc2)cc1,CID2134372,,,,,,,,,,,,,,0.0,,,
CCOc1ccc2c(c1)c1nnc(SCC3CCCO3)nc1n2C,CID652904,0.0,,,,,,,,,,,,,,,0.0,
COc1cc2c(=O)nc3n(c2cc1OC)C(c1ccccc1)N=C(N)N3,CID667235,,,0.0,,,,,,0.0,,,,,,,0.0,
Cc1cc2c(c(=O)n1CCCn1ccnc1)C(c1ccco1)C(C#N)=C(N)O2,CID667237,,0.0,0.0,,,,0.0,,,,,,,,,0.0,
COC(=O)c1cc2ccsc2n1CC(=O)N1CCCc2ccccc21,CID3244818,0.0,,,,,,,,,0.0,,,,,,,
O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1,CID3244812,0.0,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1,CID2114703,,,,,,,,,,,,,,0.0,,,
O=c1nc(-c2ccccc2)n2n(Cc3ccccc3)c(O)c3ccccc3c1-2,CID2455103,,,,,,,,,,,,0.0,,,,,
O=C(C1CCCCC1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1,CID649919,,,,,0.0,,0.0,,,,0.0,,,,0.0,,
COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(=O)[nH]c2cc1OC,CID649918,0.0,,0.0,,,,,,,0.0,,,,,,,0.0
COc1cccc(-c2noc(C3CCCN(C(=O)Cc4ccccc4)C3)n2)c1,CID649916,,,,,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0
O=C(/C=C/c1ccco1)NCCc1ccccc1,CID790283,,,,,,,,,,,,,,0.0,,,
O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1,CID2931127,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCC1,CID2401305,,,,,,,,,,,,0.0,,,0.0,,
Cc1ccccc1-n1nc(C)c2cc(C(=O)NCc3cccnc3)sc21,CID663824,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,0.0,,,
Cc1[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(=O)c1Cc1ccccc1,CID663827,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,0.0,
CC1=NC=C(CO)/C(=C/NNC(=O)c2cc(Br)ccc2O)C1=O,CID5964483,,,,,,,,,,,,,,0.0,,,
CCn1c(CSc2nnc(-c3ccoc3C)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21,CID2999984,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,,0.0,
c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1,CID2462387,,,,,,,,,,,0.0,,,,,,
CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1,CID1350038,,,,0.0,,,,,,,,,0.0,,,,0.0
COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1,CID2334534,,,,,,,,,,,,,,0.0,,,
CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,CID2334532,,,,,,,,,0.0,0.0,0.0,,,,,,
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)C1c1ccncc1,CID5389802,,,,,,,0.0,,,,0.0,,0.0,,,,
O=C(c1cccs1)N1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1,CID653863,,,,,0.0,,,0.0,,,,,,0.0,,,
CN1CCN(C2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)CC1,CID653866,,,,,,,,0.0,,,0.0,,,,0.0,,
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1,CID653867,0.0,,,,0.0,,0.0,,,,,,,,0.0,,
Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)n(-c2ccccc2)n1,CID653865,0.0,,0.0,,0.0,,,,,0.0,,,,,,,
Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nn1C,CID970527,,0.0,,0.0,,,,,0.0,,,0.0,0.0,,0.0,,
COc1cc2c(cc1OC)CN(C(=O)C1(c3ccccc3)CC1)CC2,CID666950,0.0,0.0,,,,,,0.0,,,,,,,0.0,,
Cc1cc(N2CCc3ccccc32)n2ncnc2n1,CID666951,0.0,,0.0,,,,0.0,,,,,0.0,,,,,
c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12,CID666954,,,,,,,,,,,,,,,,0.0,
O=C(CSc1nnc(C2CCCN2)o1)c1ccc(Cl)cc1,CID666955,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,,
COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(Cl)s3)c2c1,CID666959,,,,,0.0,,,,0.0,,,,,,0.0,,
Cc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,CID3239610,,,0.0,,,0.0,,,,,,,,,,,1.0
Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cc1ccccc1F,CID3239613,,,0.0,,,,,,,,,,,,,,
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc2ccccc2[nH]1,CID3239618,,,,,0.0,,,,,0.0,,,0.0,,,,
CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,CID3239374,,,0.0,,,,,,,,,,0.0,,,,0.0
Cc1nn(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c(=O)c2ccccc12,CID649177,,0.0,,,0.0,,,,,,0.0,,0.0,,,0.0,
O=C(CSc1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,CID649176,,0.0,,0.0,0.0,,0.0,,,,0.0,,,,,0.0,
S=C(NCc1ccco1)N/N=C/c1ccccc1Cl,CID829178,,,,,,,,,,,,,,0.0,,,
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID2956922,0.0,0.0,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0
CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1,CID649179,0.0,,,,,,,,,,0.0,,,,,0.0,
CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CSC2,CID3311904,,,,0.0,,,,,0.0,,,,,,,,
O=C(N1CCOCC1)N1CCOCC1,CID655428,,,,0.0,,,,,,,,,,,,,
CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccs2)CC1,CID655423,,0.0,0.0,,,,,,,,,0.0,0.0,,,,
Cc1cc2nc(C3CCN(Cc4nnnn4Cc4cccs4)CC3)[nH]c2cc1C,CID655425,,0.0,,,0.0,,,,,,,,,,,0.0,
O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1)c1ccco1,CID655426,0.0,,0.0,,,0.0,,0.0,,,,0.0,0.0,,,,
O=C1c2ccccc2C(=O)N1CCCCN1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,CID655427,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,,,
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,CID2607891,,,,,,,,,,,,,,,0.0,,
CC1(C)C(=O)C2(CCCCC2)C(=O)OC1C(=O)c1ccccc1,CID2915605,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1SCc1ccccc1)N1CCCCCC1,CID895182,,,,,,,,,,,,,,,0.0,,
COc1ccccc1CNC(=O)c1cnc2ccccn2c1=O,CID5310426,,,,,,,0.0,,,,,,0.0,,,,
CCN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)C1=O,CID5310427,,,,,,,0.0,0.0,,,,,,,,,
O=C(Cc1ccccc1)NCCc1cn2ccsc2n1,CID5310425,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cccnc2)CC1,CID5308211,0.0,0.0,,,,,,,,,0.0,,,,,,
CC1CCc2nn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2C1,CID5308216,,,,,,,,,,,,,0.0,,,,
O=C(c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1,CID5308218,0.0,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,CID1383732,,,,,,,,,,0.0,,,,,,,
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,CID5307535,,,,,,,,0.0,,,,,,,0.0,,
c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12,CID5307536,,0.0,,0.0,,,,,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCC1CCCO1,CID5307537,0.0,0.0,,,,,,,,,,,,,,0.0,
CCOC(=O)N1CCN(c2c(N3CCC(N4CCCCC4)CC3)c(=O)c2=O)CC1,CID5307532,,,,,,0.0,0.0,,,,,,,,0.0,,0.0
Cc1sc2ncn3ncnc3c2c1C,CID609340,,,,,,,,,,,,,0.0,,,,
Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1,CID1245776,0.0,0.0,,1.0,,,0.0,,,0.0,,,0.0,,0.0,0.0,
O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,CID5307538,,,,,,,,,,0.0,,,,,,,
CCc1ccc(NC2=NC(C(=O)NC3CCCCC3)CC(=O)N2)cc1,CID2969992,0.0,,,,,,,,,0.0,,,,,,0.0,
O=C1CCCC2=C1C(Cc1ccccc1)C1=C(CCCC1=O)O2,CID654773,,,,,,0.0,0.0,,0.0,,0.0,,0.0,0.0,,,
c1ccc(Oc2nc(NCc3ccco3)nc(NCc3ccco3)n2)cc1,CID654770,,,0.0,,,,,,,,,0.0,,,,,
CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1,CID654776,0.0,,,,,,0.0,,,,,,,,,,
Cc1cc(NC(=O)CCC(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)no1,CID654775,,,0.0,,,,0.0,,,,0.0,,,,,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1OCc1ccccc1,CID2354633,,,0.0,,,,,,0.0,,,,0.0,,,,
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1,CID1262866,,,,,0.0,0.0,0.0,,,,,,,,,,
C=C1c2ccccc2NC(=S)N1Cc1ccc2c(c1)OCO2,CID2446706,,,,,,,,,,,,,,0.0,,,
Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21,CID5345950,,,,,,,,,,,,,,,0.0,,
COc1ccccc1C(=O)NNC(=O)c1ccncc1,CID773380,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1,CID5346289,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C,CID3244344,,0.0,,,,0.0,,0.0,,,,,0.0,,,,
c1ccc2c(c1)Cn1c-2nc2ccccc21,CID424338,,,,,,,,,,,,,0.0,,,0.0,
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1,CID2064344,,0.0,,0.0,,,,,0.0,0.0,,,,,,0.0,0.0
Cn1cccc1/C=N/NC(=O)Cc1ccc(Br)c2ccccc12,CID16188130,,,,,,,,,,,,,,0.0,,,
O=c1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ccccc3c2)o1,CID2767658,,,,,,,,,,0.0,,,,,,,
O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,CID2902670,,,,,,,,,,0.0,,,,,,,
O=C(CSC1=NCCS1)Nc1ccnc2ccccc12,CID973892,,0.0,,0.0,0.0,,0.0,,0.0,,,,0.0,,,,
CC1=CC(=O)/C(=C/NCc2ccncc2)C=C1,CID5666251,,,0.0,0.0,,,,0.0,,,,,,,,,0.0
O=C1c2ccccc2C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1,CID987674,,,,,,,,,,,,,,,0.0,,
COc1cc(NC(=O)Cn2nnc(-c3ccncc3)n2)cc(OC)c1,CID656058,,0.0,,0.0,,,0.0,0.0,,,0.0,,0.0,,0.0,,
O=C1/C(=N\n2cnnc2)c2ccccc2N1Cc1ccccc1,CID656059,,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,0.0,
O=C1C=CC(=CNCC2COc3ccccc3O2)C=C1,CID5340822,,,,,,,,,,,0.0,,,,,,0.0
COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)c1,CID2958557,,,,,0.0,,,,,,0.0,,,,,,0.0
O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ncn[nH]1,CID656051,0.0,,,,,,0.0,,,,,,,,,,
O=C(NC1CCCC1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,CID4405388,,,,,,,,,,,0.0,,,,,,
CCC1=C/C(=C(\Cc2ccccn2)NO)C(=O)C=C1O,CID9551907,,,,,,0.0,,,,,,,,,,,
CN1C(=O)N(C)C2C1N(CN1CCCCC1)C(=O)N2CN1CCCCC1,CID657800,,,,,,,,,,0.0,,,,,,,
Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1,CID657803,0.0,,,,,,0.0,,,0.0,,,,,0.0,,
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,CID1299275,,,,,,,,,,0.0,,,,,,,
N=c1c2c3c(sc2ncn1Cc1ccco1)CCCCC3,CID741879,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1,CID3242314,,,,0.0,,,,0.0,0.0,0.0,,,,,,,
COC1=C/C(=C\NNC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C=CC1=O,CID5456435,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/n1cnnc1,CID2371933,,,,,,,0.0,,,,,0.0,,,,,
S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1,CID859016,,,,,,,,,,,,,,,0.0,,
COc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1,CID2120260,,,,,,,,,,,0.0,,,0.0,,,
O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1,CID2056359,,,,,,,,,0.0,,,,,,,,
CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1,CID2213249,,,,,,0.0,,,,,,,,,,,
O=C1NC(=O)C2=Cc3ccc(O)cc3OC2(O)N1,CID2920363,,,,,,,,,,,,,,,0.0,,
CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1,CID3244534,0.0,,,,,,,,,,,,,,,,
Cn1cnc([N+](=O)[O-])c1Oc1ccccc1,CID434301,,,,,,,,,,,,,,,0.0,,
Cc1nnc(-c2ccccc2)c[n+]1[O-],CID568400,,,0.0,,,,0.0,,0.0,0.0,,,,,0.0,,
O=C1NC(c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3,CID4441191,,,,,0.0,0.0,,,,,,,,,,,
O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1,CID3237408,,,0.0,0.0,,,,,,,,,,,,,
CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccccn4)CC3)c2c1C,CID3237409,0.0,,,,,0.0,,,,,,,,,0.0,,
COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,CID3237403,0.0,,,,,,,,,,0.0,,0.0,,,,
CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1,CID3237400,,,,,,,,,,,,,0.0,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C/NN1C(=O)c2cccc3cccc(c23)C1=O,CID16192565,,,,,,,,,,,,,,0.0,,,
COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC,CID821958,,,,,,,,0.0,,,,,,,0.0,,
O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCCC1,CID1095016,,,,,,,,,0.0,,,0.0,,,0.0,,
CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,CID2972431,,,,,0.0,,,,0.0,,,,0.0,,,,
CC(=O)N1CCc2cc(NS(=O)(=O)c3cccs3)ccc21,CID1277401,,,,,0.0,0.0,0.0,,0.0,0.0,,,,,,,
CC(c1ccccc1)N1CC(C(=O)NC2CCCC2)CC1=O,CID3244783,,,,,,0.0,,,,,,,,,,,
O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,CID3244782,,,,,,,,,,0.0,,,,,,,0.0
CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1,CID4969272,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1,CID3142259,,,,,,,,,0.0,0.0,0.0,,,,,,
COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,CID3800740,,,,,,,,,,,0.0,,,,,,
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O,CID989888,,,,,,0.0,,,,,,,,,,,
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccccc3)c2c1=O,CID2095421,,,,,,0.0,,,,,0.0,,,,,,
Cc1cc(C)n(CC(=O)N(C2CCCCC2)C2CCCCC2)n1,CID649138,0.0,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(Nc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1,CID988174,,,,,,,,0.0,0.0,0.0,,,,,,0.0,
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncn[nH]1,CID2214399,,,,0.0,0.0,,,,0.0,,,0.0,,,,,
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)s3)nnc2-c2ccccc2)cc1,CID1420690,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1Sc1ccccc1)C1CCCO1,CID2973789,0.0,,,,0.0,,,0.0,,,,,,,,,
O=C1C(=O)N(c2ccccc2)c2ccccc21,CID12884,,,,,,,,,0.0,,0.0,0.0,,,,,
O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1,CID1845211,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2,CID1252359,,,,,0.0,,,0.0,,,,,,,,,0.0
O=C(N1CCOCC1)N1c2ccccc2Sc2ccccc21,CID705776,,,,,,0.0,,,,,,,,0.0,,,
O=C(CCCN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O,CID1562623,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCCC1)c1nc2ncccn2n1,CID644513,,0.0,0.0,,,,0.0,,,,,,,,,0.0,
O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cccs1,CID1244282,0.0,,,,,,,,,,,,,,,0.0,0.0
c1ccc(CCn2nnnc2C(c2cccs2)N2CCOCC2)cc1,CID644519,0.0,0.0,,0.0,,,0.0,,,,,,0.0,,,,
O=C(CSc1ccccn1)Nc1ccc(Br)cn1,CID934679,0.0,,,,,,,,0.0,,0.0,,,,,,
O=S(=O)(/C=C/c1ccccc1)Nc1ccc(N2CCOCC2)cc1,CID711393,0.0,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,,
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccncc1,CID2491306,,,,,,,,,,,,,,0.0,,,
CC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,CID2457075,,,,,,,,,,,,,,0.0,,,
Cc1csc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1,CID2125151,0.0,,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,,,
CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1cccc(C)c1,CID1737471,,,,,,0.0,,,,,,0.0,,,,,
CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2cscn2)C1,CID16191635,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2nsnc2c1)c1cccs1,CID573742,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,0.0,,,0.0,
O=C(Nc1cccc2nsnc12)c1cccs1,CID573743,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,,
O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1,CID573747,,,,,0.0,,0.0,,,,,,,,,,
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2C(=O)NCc1ccc(F)cc1,CID665919,,0.0,,0.0,,,,0.0,,,,,,,,,
CCOC(=O)c1c(C)oc(NC(=O)COc2ccc(Cl)cc2C)c1C#N,CID2547736,,0.0,,0.0,,,,,,,,,,,,0.0,0.0
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCC3)cc2)cc1,CID1243703,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1ccc(NCn2c(=O)oc3ccccc32)cc1,CID787678,,,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,0.0
O=c1/c(=C\c2ccc(OCc3cccc4ccccc34)cc2)sc2nc3ccccc3n12,CID1732378,,,,,,0.0,,,,,,,,,,,
N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1,CID714249,,,,,,0.0,,0.0,,,,0.0,,,,,
CCOCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1,CID647884,,0.0,0.0,,,,,0.0,,0.0,,,0.0,,,,
Nc1cc(=O)nc(SCc2nnc(-c3ccccc3)o2)[nH]1,CID647887,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0,
COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1,CID647881,,,,,0.0,,,0.0,,,,,,,,,
Cc1ccc2occ(/C=C/C(=O)c3ccccc3O)c(=O)c2c1,CID5730589,,,,,,0.0,,,,,,,,,,,
c1cncc(-c2nnc(-c3cccs3)o2)c1,CID655156,,0.0,,,,,0.0,,,,,,0.0,,,0.0,
COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1,CID655157,,,0.0,,,,,0.0,,,,,,,,,
O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1C1CCCCC1,CID3239923,0.0,,,,,,,0.0,0.0,,,0.0,,,,,
COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID1307216,,,,,0.0,,,0.0,,,,,0.0,,,,0.0
Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccs2)CC1,CID3239927,0.0,0.0,,,,,,,,,,,,,,,
COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1,CID3239929,,,,,,,,,,0.0,,,,,,0.0,
CCN1CCCC1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,CID3239928,,,,,0.0,,,0.0,,,,,,,,0.0,
CSc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N4CCOCC4)c3)C2)cc1,CID16187641,,,,,,,,,,,,,,,0.0,,
CC1(C)NC(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)C1=O,CID648961,,0.0,,,,,,,,,,,,0.0,,,
Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C,CID2525829,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,,,,,0.0,
CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N,CID654202,,,,,,,,,,,,,,,,0.0,
O=C(NC1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,CID654207,,,0.0,,,,,0.0,,,0.0,0.0,,0.0,,0.0,
Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1,CID654206,,,0.0,,,,,0.0,,,,0.0,0.0,,,0.0,0.0
CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1,CID1440557,,,,,,,,,,0.0,0.0,,,,,,
O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,CID1258447,,,,,,,,0.0,,,,,,,,,
O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1,CID742415,,,,,,,,,0.0,,,,,0.0,,,
O=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCOCC1,CID5309418,,,,,,,,,,,,,0.0,,,0.0,
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)ccc21,CID5309412,,,0.0,,,0.0,,0.0,,,0.0,,,,,,
CCN(CCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O)c1ccccc1,CID5309415,0.0,0.0,,0.0,,0.0,,0.0,,,,,,,,,
CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(CC)CC3)ccc2c1=O,CID9551470,,,,,,,,,,0.0,,,,,,,
CCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1,CID650471,0.0,,,,,,,0.0,,,,,,0.0,,,0.0
Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)ccc1-n1cnnn1,CID650476,0.0,0.0,,,0.0,,,,,,,,0.0,,,0.0,
N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2,CID2327777,,,,,,,,,,,,,,0.0,,,
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/Nc1sc2c(c1C#N)CCCC2,CID11957140,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1,CID2405034,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)no1,CID2077592,,,,,,,,,,,,,,0.0,,,
CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1,CID2104690,0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,,,0.0,0.0
O=C(Nc1ccc(Br)cn1)c1ccc2nccnc2c1,CID829898,,,,,,,,,0.0,,,0.0,,,,0.0,0.0
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C,CID2998757,0.0,,,0.0,,,,,,,,,0.0,,,,
CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21,CID2998751,,,,,,,0.0,,,,,,,0.0,,,0.0
O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CC1,CID848436,,,,,,,,,,0.0,0.0,,,,,,
Cc1cc(C)n(-c2cc(-n3nc(C)cc3C)ncn2)n1,CID762995,0.0,0.0,,,,,,,,,,,,0.0,,,
COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)cc1OC,CID655979,,,0.0,0.0,0.0,,,,,,0.0,,,,0.0,,
O=C(N1CCCC1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1,CID655974,,,0.0,0.0,0.0,,,,,,,,,,,,0.0
Cc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1,CID1184262,,,,,,,,,,,,,,0.0,,,
Cn1c(O)c(C(c2ccncc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S,CID2892101,,,,,,0.0,,,0.0,,,,,,,,
CC(=O)Oc1cc2c(C(=O)NCCN3CCOCC3)c(C)oc2c2ccccc12,CID2142318,,0.0,,,,,,,0.0,,,0.0,0.0,,0.0,,0.0
Cc1c(-c2ccccc2)oc2nc3c(c(=O)n(C)c(=O)n3C)n12,CID665588,,,,,,,,0.0,0.0,,,,0.0,,,,
CC1(C)Cc2nc3oc4c(N5CCOCC5)ncnc4c3cc2CO1,CID2027170,,,,,,,,,,,,0.0,,,,,
O=C1CC(c2ccco2)CC(=O)C1=CNCC1NCCc2ccccc21,CID3238849,,,,,,,0.0,0.0,0.0,,,,,,,,
CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1,CID3238846,,,0.0,0.0,,,,,0.0,,,0.0,,,,,
Fc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1,CID731474,,,,,,,,,,,,0.0,,,,,
CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCN1CCOCC1,CID3242664,,,,,0.0,,,0.0,,,,,,,,,
c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1,CID648145,,0.0,,0.0,,,0.0,,,,,,0.0,,,,
COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,CID648147,,,0.0,0.0,0.0,,,,,,0.0,,,,,,
COc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1,CID648148,,,0.0,,,,,,,,,0.0,0.0,,,,
CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NC3CC3)cc21,CID3242668,,,,,0.0,,,0.0,,,,0.0,,,,,
O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)s1,CID1224967,,,,,,,,,,,,0.0,,,,,
Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2,CID2566824,,,0.0,,,,,,,,,,,,,,
Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1,CID734374,,0.0,,0.0,0.0,,0.0,,,,,,,,,,
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1,CID1071283,,,,0.0,,,,,,0.0,,,,,,0.0,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1CC1)n2-c1ccccc1OC,CID2999400,,,0.0,0.0,0.0,,,,,0.0,,,,,,0.0,0.0
O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Br)o1,CID1001754,,,,,,,,,0.0,,,0.0,,0.0,0.0,0.0,0.0
COCC(C)n1c(COc2ccccc2F)nnc1SCc1c(C)noc1C,CID2999408,0.0,0.0,,0.0,0.0,,,0.0,,,,,0.0,,,,
Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1,CID972436,0.0,,0.0,,,,,,,,0.0,,,,,0.0,
O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,CID5820766,,,,,,,,,,,,,,0.0,,,
O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CC(c2cccnc2)=NO1,CID4341848,,,,,,,,,,,,,,,0.0,,
CC12CCCCC1=NC(c1ccc(Br)cc1)N2O,CID4463525,0.0,,,,,,,,,,,,,,,,
Cc1c(NC(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C,CID973140,,0.0,,,,,,,,,0.0,,,,,0.0,0.0
O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2,CID973141,,0.0,,,,,,,,0.0,,0.0,,,,,
O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccncc1,CID2431043,0.0,,,,,,0.0,0.0,0.0,,,,0.0,0.0,,,
O=C1CC(N2CCSCC2)C(=O)N1CCc1ccccc1,CID568391,,,,,0.0,,,0.0,,,,,,,,,
CCC(C)(C)NC(=O)C(OC(=O)c1cc2sccc2n1C)c1ccc(OC)cc1,CID645010,,,,,0.0,,,,,,,,,,,,
O=C(NC1CCCCC1)N1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1,CID645013,,,,,,,,0.0,,,,,0.0,,,0.0,0.0
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccncc1,CID879197,,0.0,,,,,,0.0,,,,,,,,,
O=C(Nc1cccc2c1CCCC2)C1CCN(C(=O)NC2CCCCC2)CC1,CID645019,,,,0.0,,,0.0,0.0,,,,0.0,0.0,,,,0.0
COc1ccc(C2Nc3ccc(Cl)cc3C(c3ccccc3)O2)cc1,CID5344382,,,,,,0.0,,,,,,,,,,,
COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,CID1148765,,,,,,,,,,,,,,0.0,,,
O=C(CCNS(=O)(=O)c1cccc2nonc12)NCCc1ccc(Cl)cc1,CID3241315,,,,,0.0,,,,,,0.0,,,,,,0.0
CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,CID3241310,0.0,0.0,,,,0.0,,,,,,,,,,,
Cn1c2ccccc2c2c(C(=O)NCC3CCCO3)cn(C3CCCC3)c(=O)c21,CID3241318,,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,,,,,
O=[N+]([O-])c1ccccc1NN/C=C1\C=Nc2ccccc21,CID5332521,,,,,,0.0,,,,,,,,,,,
Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12,CID741721,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)nc2n(C3CCOC(C)(C)C3)[nH]c(C)c1-2,CID2937299,,,,,,0.0,,,,,,,,,,,
CN(C)C1N(C(=O)c2ccc(Br)cc2)N=C2c3ccccc3S(=O)(=O)N21,CID1533874,,,,,,,,,0.0,,,,,,,,
Cc1nnc(SCC(=O)Nc2ccccc2NC(=O)CSc2nnc(C)s2)s1,CID2162577,,,,,0.0,,,,,,,,,,,,
CN(CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)Cc1ccccc1,CID3237972,,,0.0,,,,0.0,,0.0,,,,,,,0.0,0.0
CN1CCN(c2c[nH]c(=O)[nH]c2=O)CC1,CID651501,,0.0,,0.0,,,,,,0.0,,0.0,,,,,
Cc1ccc(-n2c(Cn3cnc4ccccc43)nnc2SCC(=O)O)cc1,CID651506,0.0,,,,0.0,,,,,,,,,,,0.0,
COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCCC1,CID658228,0.0,,,0.0,,,,,0.0,,,,,,,0.0,
Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,CID2429220,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c(NC(=O)OCCN2CCOCC2)c(C)c1,CID658227,0.0,0.0,,,,0.0,0.0,,0.0,,,0.0,,,,,
N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,CID5346524,,,,,,0.0,,,,0.0,,,,,,,
O=c1cc(-c2ccccc2)nc2nc(COc3ccccc3)[nH]n12,CID1266350,0.0,0.0,0.0,,,,,,,,,0.0,,,,,
O=C(OCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc3ccccc3c2)C1,CID2892968,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCCC2C)cc1,CID3240303,,,,,,,,,,,,,0.0,,,,
CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1,CID3238097,,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0
O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12,CID555825,,,,,,,,,0.0,,,,,,,,0.0
OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,CID16048564,,,,,,,,,,,,,0.0,,,,0.0
Cn1nnnc1SCC(=O)Nc1ccccc1Cc1ccccc1,CID2086004,0.0,,,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1,CID2221235,0.0,0.0,0.0,0.0,0.0,,,,0.0,,0.0,0.0,0.0,,,,0.0
COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12,CID4046493,,,,,,,,0.0,,,,,,,,,
O=C1/C(=C/Nc2cccnc2)Sc2ccccc21,CID5389103,,,,,,,0.0,,,,,,,,,,
COc1ccc(C(CNC(=O)Cc2cc(OC)c(OC)c(OC)c2)N2CCCC2)cc1,CID3000099,,0.0,,,,,,,,,,,,,,,
CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1,CID3000091,,0.0,,0.0,,,,,,,,,,,0.0,0.0,
OC1(c2ccccc2)C/C(=N/n2cnnc2)C=C1c1ccccc1,CID3000093,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,,0.0
CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O,CID3000092,,,,,,,,,,,,,,,,,0.0
CC(C)CN(C(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1,CID2998867,,,,,,,,,,,,,0.0,,0.0,,
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccnc1,CID2952601,,,0.0,0.0,,,,,,,,,0.0,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccncc1,CID2952603,,,,,,,,,,0.0,,0.0,,,,,
COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O,CID1118441,,,,,,,,,,,,,,,0.0,,
Cc1c(NC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)c(=O)n(-c2ccccc2)n1C,CID661054,0.0,,,0.0,,,,,,,,,0.0,,,,
Cc1onc(-c2ccccc2)c1-c1nc2ccccc2c(=O)o1,CID2731270,,,,,,,,,0.0,,,,,,0.0,,
O=c1[nH]cc(COCc2ccccc2)c(=O)[nH]1,CID309850,,0.0,0.0,,,,,,,,,,,,,,
Clc1cccc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1,CID1484975,,,,,,0.0,,,,,,,,,0.0,,
NC1=Nc2ccccc2Oc2ccccc21,CID3320059,,,,,,0.0,,,,,,,,,,,
O=C(NC(c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1,CID3102204,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCC1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,CID1259390,0.0,,,,0.0,,,,,,,,,,,0.0,0.0
c1ccc(C2CC(c3cccs3)N3NN=NC3=N2)cc1,CID5771324,,,,,,0.0,,,,,,,,,,,
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)c3ccccc3)cc2c1,CID665254,0.0,0.0,,,0.0,0.0,,,,0.0,,,,,,,
N#CC1=C(Nc2ccccc2)/C(=C/NCCN2CCOCC2)C=NC1=O,CID5771327,,,0.0,,,,,0.0,,,,,,,,,
CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)N2NC(c3cccs3)=NC2=N1,CID5771322,,,,,,,,,,,,,0.0,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C,CID2545865,,,0.0,0.0,,,,,0.0,,,,,,,,
O=C(c1ccccc1)N1CCN(CC#CC2(O)CCCCC2)CC1,CID569255,,,,,,,,,,,0.0,,,,,,0.0
O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,CID2545869,,,,,,0.0,,,0.0,,,,,,,,
N/C(=N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)SCc1ccccc1,CID2177046,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,CID2531099,0.0,,,,,,,,,,0.0,0.0,,,,0.0,0.0
c1csc(-c2nn3c(C4CCCCC4)nnc3s2)c1,CID662583,,0.0,,0.0,0.0,,,,,,,,,,,,
CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC(C)c1ccccc1)C(=O)OC(C)(C)C,CID16196483,,,,,,,,,,,,,,0.0,,,
O=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2N1,CID2124160,,,,,0.0,,,,,,,,,,,,
CCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,CID2124166,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,,0.0
c1ccc2c(c1)OCC(c1nn3cnnc3s1)O2,CID667065,,,,0.0,,,,,,0.0,,,,,,,
CCOC(=O)Cc1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1,CID667064,,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,,0.0,,
Cc1ccc(CN2C(=O)NC(=O)C3(Cc4c(nc5ccccn5c4=O)N4CCCCCC43)C2=O)cc1,CID667061,,,,,,,,,0.0,,,,,,,,
O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3,CID667068,,,,,0.0,,,,,,,,,,,0.0,
CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,CID3244460,,0.0,,,0.0,,,,,,,,,,,,
O=C(Cc1ccc(-n2cccc2)cc1)NCc1cccs1,CID3244464,0.0,0.0,,,0.0,0.0,,0.0,,,,,,,,0.0,
CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1cccs1,CID3244465,,,,,0.0,,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1,CID3244469,0.0,,,,0.0,0.0,,,,,,,,,,,
CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,CID5353788,,,,,,,,,1.0,,,,,,,,0.0
CC(NC(=O)c1ccccc1)C(=O)NNC=C1C=CC(=O)C=C1,CID6314034,,,,,,,,,,,,,,0.0,,,
CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1,CID3810813,,,,,,,,,,,,,,0.0,,,
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1,CID2135078,,,0.0,,0.0,,,,,0.0,,,,,,,
Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C,CID1370249,,,,,,,,,,,,,,0.0,,,
Cc1cccnc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,CID2881090,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1,CID4223397,,,,,,,,,,,,,,0.0,,,
CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)on1,CID2517422,,,,,0.0,,0.0,,,0.0,0.0,,0.0,0.0,,0.0,
CS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,CID2970745,,0.0,,,,,,,,,,,0.0,,,,
Cc1cccc(-c2nnc(SCC(=O)Nc3ccnn3C(C)C)n2C)c1,CID2517425,,0.0,,,0.0,0.0,,,0.0,,0.0,,,,0.0,,
Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c2ccccc2)cc1,CID2920668,,,,,,,,,,,,,,0.0,,,
CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)C1,CID4319202,,,,,,,,,,,,,,0.0,,,
O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCCO3,CID3162414,,,,0.0,,,0.0,,,0.0,,,0.0,,,0.0,
Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc12,CID3176832,,,,,,,,,,0.0,,,,,,,
Cc1cc(=O)n2[nH]c(N3C(=O)CCC3=O)nc2n1,CID661831,,0.0,,,,,,,,,,,,,,,
N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccc(Cl)cc1,CID661834,0.0,0.0,,,0.0,,,,,,,,,,,,
O=C(CCc1ccccc1)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,CID661836,,,,,,,,,,,,,0.0,,,,
O=C(COc1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,CID2500568,,,,,,,,,,,,,,0.0,,,
CC1(C)CCCC2=C1CC1C(=O)N(Cc3cccnc3)C(=O)C1C2,CID2908178,,,,,,,,,,0.0,,,,,,0.0,
Cc1c(NC(=S)SCc2ccccc2)c(=O)n(-c2ccccc2)n1C,CID1534279,,,,,,,,,,,,,,0.0,,,
CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O,CID2908173,,,0.0,0.0,,,,,0.0,,0.0,,,,,,
O=C(c1cc2ccccc2o1)N1CCN=C1SCc1cccc(F)c1,CID4522306,,,,,,0.0,,,,,0.0,,0.0,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1,CID2931812,,,,0.0,,,,0.0,,,,,0.0,,,,
COc1ccccc1C1=NOC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1,CID664343,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,,,
Cc1cc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)no1,CID1261330,,0.0,0.0,,,,,,,,0.0,,0.0,0.0,,,
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O,CID2454681,,,,,,,,,,,,,,,0.0,,
O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NC(=O)NCc1ccco1,CID2583696,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,,,
COc1ccc(C(=O)N2CCCC2=O)cc1,CID2196,,0.0,,,,,0.0,,0.0,0.0,0.0,,0.0,,,0.0,
Cc1nc2cc(NC(=O)N3CCC(c4ccccc4)C3)ccc2n1C,CID2942525,0.0,0.0,,,,,,,0.0,,,0.0,0.0,,,,
O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCc1ccccc1,CID12004807,,,,,,,,,,,,,,,0.0,,
Cc1cccc(CCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,CID12004801,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2snnc2c1)Nc1cccc2ccccc12,CID1282288,,,,,,,,,,,,,,,0.0,,
N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,CID3848047,,,,,,,,,,,,,,,0.0,,
O=C1OC(c2ccc(Cl)cc2)=N/C1=C\C=C\c1ccco1,CID753700,,,,,,,,,,,,,,0.0,,,
COc1nn(C(C)C(=O)N/N=C/c2cccc3ccccc23)cc1[N+](=O)[O-],CID3310466,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2nnc(COc3cccc(-n4cnnn4)c3)o2)cc1,CID652500,,0.0,,,,,,,,,,0.0,,,0.0,,
O=C(c1ccco1)N(Cc1nc(=O)c2ccccc2[nH]1)C1CCCC1,CID652501,0.0,,,0.0,,,,0.0,0.0,0.0,0.0,,0.0,,,,
COCCn1nnnc1CN1CCC(NC(=O)Nc2cccc(OC)c2)CC1,CID652506,,,0.0,0.0,,,,,,,,0.0,0.0,,,,
CCOc1ccc2ccccc2c1CNc1nnnn1CC,CID834689,,,,,,,,,,,,,,0.0,,,
CC(C)C(=O)Nc1nc(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1,CID3817563,,,,,,,,,,,,0.0,,,,,
O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,CID654900,,,,,,,,,,,0.0,,,,0.0,,
Cc1ccc2c(CN3C(=O)NC4(CCCCC4)C3=O)cc(=O)oc2c1C,CID2622528,,,0.0,,,,,,0.0,0.0,,,0.0,,,,0.0
O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NC1CCCCC1,CID1291491,,,,,,,,,,,0.0,0.0,,,,,
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)nc(C)n1,CID1072493,,,,,,,,,0.0,0.0,,,,,,,
COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)o1,CID5310291,,,0.0,,,,0.0,0.0,0.0,,,,,,,,
O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCO2,CID5310290,,,,,,,,0.0,,,,,,,,,
CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1,CID5310292,,,0.0,0.0,,,,,,,,,,,,,
C(#CCN1CCOCC1)COCCOC(c1ccccc1)c1ccccc1,CID1617365,,,,,,,,,0.0,,,,,,,,
CN1CCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1,CID1101800,,,0.0,0.0,,,,,0.0,0.0,0.0,,,,,,0.0
Cc1cc(C)n(-c2nncc(-c3ccccc3)n2)n1,CID5310871,,,,0.0,,0.0,,,,,,,,,,,
CCc1ccc(OCCCNC(C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1,CID5310873,,,,,,,,,,,,,,0.0,,,0.0
Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1-c1ccc(F)cc1,CID5308646,0.0,,,,,,,,,,0.0,,,,,,
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCC1,CID5308642,,,,0.0,,0.0,,,,,,,0.0,,,,
O=C1Nc2ccccc2OC1CC(=O)N1CCCC1,CID5308640,,0.0,,0.0,,,,0.0,0.0,,,,,,,,
Cc1cnn(C(=S)NCC2CCCO2)c1,CID2954721,,0.0,,0.0,,,,,,,,,0.0,,,,0.0
CCOC(=O)N1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1,CID5309596,,,,,,,,,,,,0.0,,,,,
CN1CCN(c2ccccc2NC(=O)C(Cc2ccccc2)n2cccc2)CC1,CID5309592,0.0,0.0,,,,,,,,,,,0.0,,,,
COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC,CID653290,0.0,,0.0,,,,0.0,0.0,,,,,0.0,,,,0.0
O=C(O)CC1CCCC(c2ccccc2)C1=O,CID653292,,,,0.0,,,,0.0,0.0,,,,,,,,
CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2,CID653297,,0.0,,,,,,,,,,,,,,,
Cc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1,CID653296,0.0,,,,0.0,0.0,0.0,,,,,,,0.0,,0.0,
CC(C)C(NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,CID15945007,,,,,,,,,,,,,,,0.0,,
Cc1ccc2occ(C(=O)c3ccco3)c(=O)c2c1,CID776045,,,,,,,0.0,,0.0,,,0.0,,0.0,,,
Cc1nc2c(C)cccc2cc1C(=O)NNC=C1C=CC(=O)C=C1,CID5411536,,,,,,,,,,,,,,0.0,,,
CN1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1,CID663086,,,,0.0,,,0.0,,,,,,,,,,
O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1,CID1077177,,,,,0.0,,,,,,,,,,,,
Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1,CID870942,,,,,,,,,,,,,,0.0,,,
C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1,CID2253722,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O,CID1293242,,0.0,,,,,,,,,,,,,,0.0,0.0
O=C(COC(=O)CSc1ccc2ccccc2c1Br)NC1CC1,CID2334933,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)o1,CID2105046,,,,,,,,,,,,,,,,,0.0
Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(N(C)C)cc2)C1(C)C,CID1215321,,,,,,0.0,,,,,,,,,,,
CCc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1,CID2486932,,,,,,,,,,,,,,,0.0,,
Cc1ccsc1C(=O)N/N=C/c1ccc2c(c1)OCO2,CID831797,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NCCc1ccc2c(c1)OCCO2)c1cccs1,CID2535136,0.0,,0.0,,,,0.0,,,0.0,,,,0.0,0.0,,
Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O,CID970117,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,0.0,,,,
Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1,CID646268,0.0,,,,,,,,,,0.0,0.0,0.0,,,,
CN(C(=O)c1cccnc1)c1nnc(-c2ccccn2)s1,CID646267,,0.0,,0.0,0.0,,,,,,,,0.0,,,0.0,
Cc1cnc(C(=O)Nc2ccc(N3CCOCC3)cc2)cn1,CID646264,,0.0,,0.0,,,,,,,,,,,,,
Cn1c(=O)n(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc21,CID1091859,,0.0,,,,,0.0,0.0,0.0,,,,,,,,
O=C1c2ccccc2C(O)N1c1cccnc1,CID5307393,,,0.0,0.0,,,,0.0,,,,,,,,,
O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCOCC1,CID646920,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21,CID3243478,,,,,,,,0.0,,,,,,,,,
O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,CID3243475,,,,,0.0,,,,,0.0,,,,,,,0.0
COc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC,CID3243470,,,,,0.0,,,,0.0,,,,0.0,,,,
O=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2C1CCCCC1,CID3243473,0.0,0.0,,0.0,,,,,,,,,,,,,0.0
O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1,CID2957513,,,0.0,0.0,,,,,,,,,,,,0.0,
O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1,CID2998659,,0.0,,,,,,,,0.0,,,,,,0.0,
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,CID3241833,,,0.0,0.0,0.0,,,,,,0.0,,,,,,0.0
Cc1cc(C)n2nc(SCc3ncc(-c4ccccc4)o3)nc2n1,CID2566986,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,,0.0,,,,
CC1Cc2ccccc2N1C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,CID2998650,0.0,,,,0.0,0.0,,,,0.0,,,0.0,0.0,,0.0,
O=C(COc1ccc(OCc2ccccc2)cc1)NC1CCOC1=O,CID2998651,,,0.0,,,,,,,0.0,,0.0,,,,0.0,
O=C(NCCc1ccccn1)C1CC(=O)N(Cc2ccccc2Cl)C1,CID2998654,0.0,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,0.0,0.0
Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCC2CCCO2)c(C)c1,CID2998657,0.0,0.0,,,,,,,,,,,,,,,
O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1264407,,,,,0.0,,,,,,,,,,,,
COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC,CID2161567,,,,,,,,,0.0,,,,0.0,,0.0,,
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1,CID2161565,,,0.0,0.0,,,,0.0,0.0,,,,0.0,,,,
N#CCN1C(=O)C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21,CID2766150,,,,,,,,,,,,,,,0.0,,
N=c1cc(C2(O)CCCCC2)n2c(nc3ccccc32)s1,CID655832,,,,,,,,,,,0.0,,0.0,,0.0,0.0,
O=C1COc2ccc3ccccc3c2CN1,CID647130,,,,,,,0.0,,,,,,,,,0.0,
Cc1cc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2cc1C,CID647134,,,,,,,0.0,0.0,,,,0.0,0.0,,,,0.0
O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1ccc2c(c1)CCC2,CID2999305,,,,,,,0.0,0.0,0.0,0.0,,,,,,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2999306,,,,,,,,0.0,0.0,0.0,,,0.0,,,,0.0
CN(C)c1cccc(/N=C2/C=C(N3CCOCC3)CC(C)(C)C2)c1,CID2999300,0.0,,,,,,,,,,,0.0,,,,,
Cc1ccccc1SCC(=O)NC1CCOC1=O,CID2999303,,,0.0,,0.0,,,0.0,,,0.0,,,,,,
COc1ccc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1[N+](=O)[O-],CID3130720,,,,,,0.0,,,,,,,,,,,
N/C(COc1ccc(F)cc1)=N\NC(=O)c1cccnc1Oc1ccccc1,CID9550463,,,,,,,,,,0.0,,,,,,,
O=C(NCc1cccnc1)c1ccc(COc2ccc3c(c2)CCC3)o1,CID681612,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0,,,,
COc1ccc(OCCC(=O)NC2=NCCS2)cc1,CID974915,,,,,0.0,,0.0,,,,,,,,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,CID3236367,0.0,,0.0,0.0,0.0,,,,,,,,,,,,0.0
O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCCC1,CID3236362,,0.0,0.0,,,,0.0,,,0.0,,,,,,0.0,
O=C(Nc1ncnc2c1CCC2)C12CC3CC(CC(C3)C1)C2,CID659037,,0.0,0.0,,,0.0,,,0.0,,,,,,,,
CCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1,CID3241294,,,,,0.0,,,,,,,,,,,,0.0
O=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,CID4875581,,,,,,,,,,0.0,,,,,,,
COC(=O)c1c(C)noc1-c1cc(C)on1,CID658926,,0.0,,,,,,0.0,,,,,,,,,
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID3180970,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC,CID2537704,,0.0,,,,,,,,,,,,,,,
Cc1cc(C)n2nc(C(=O)Nc3ccccc3N3CCOCC3)nc2n1,CID2096770,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1sc2ncnc(NCc3ccccc3)c2c1C,CID2828055,,,,,,,,,,0.0,0.0,,,,,,
c1ccc(-n2nnnc2Sc2n[nH]c(-c3ccncc3)n2)cc1,CID2537709,,0.0,,,0.0,,,,,,,,0.0,,0.0,,
COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1,CID16193498,,,,,,,,,,,,,,0.0,,,
c1coc(CNc2ncnc3nc[nH]c23)c1,CID3830,,0.0,,,,,0.0,,,,,,,0.0,,,
CCOC(=O)c1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,CID16193493,,,,,,,,,,,,,,0.0,,,
Cc1nc(Cl)c2c(n1)N(CC(N)=O)C(=O)CO2,CID900080,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(Cl)cc1)n2C,CID3525040,,,,,,,,,,,,,,0.0,,,
O=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1,CID3236985,0.0,,,0.0,,,0.0,,0.0,,,0.0,0.0,,,0.0,
O=C(O)c1ccc2c(c1)ncn2C1CCCCCC1,CID3236987,,0.0,,,,,,0.0,0.0,0.0,,,0.0,,,0.0,
O=C(c1cccc(-n2cnnn2)c1)N1CCOCC1,CID1250874,,,,0.0,,,,,,0.0,,,0.0,,,,
Cc1ccc(C(=O)C(OC(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1,CID2926309,,,,,,0.0,,,,,,,,,,,
CC1(C)CC(C(=O)Nc2nccs2)CCO1,CID2946377,,,,,,,0.0,,,,,,0.0,,,,
Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1,CID1528742,0.0,,,0.0,,0.0,0.0,,,,,,,,,,
CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21,CID1717911,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1,CID1096735,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1,CID2888416,,,,,,0.0,,,,,,,,,,,
CS(=O)(=O)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,CID2888419,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1cccc2ccccc12,CID3134137,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccc(CCc2ccccn2)c1)c1ccc(Cl)cc1,CID973481,,,,,,,,,,,,,,0.0,,,
Cc1nc2ccccc2c(=O)n1/N=C/c1ccccn1,CID759661,,0.0,0.0,,,,,,,0.0,,,,,0.0,,
Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1,CID2978637,,,,,,,,,,,,,,0.0,,,0.0
O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1,CID1300877,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0,0.0
O=C(C(C(=O)c1ccc([N+](=O)[O-])cc1)=C1Nc2ccccc2N1)c1ccccc1,CID5348464,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)cc1,CID5348469,,,,,,0.0,,,,,,,,,,,
Cc1sc2ncn(CC(=O)NCc3ccccn3)c(=O)c2c1S(=O)(=O)N1CCOCC1,CID3240985,,0.0,,,,,,,,0.0,,0.0,,,,,0.0
Cc1cccc(-c2nc(CS(=O)CC(=O)NCCCSC3CCCCC3)c(C)o2)c1,CID3240986,,,,,,,,,,0.0,0.0,,,,,0.0,
CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)CC1,CID3240981,,,,,0.0,,0.0,,,0.0,,0.0,,,,0.0,
Cn1c(=O)cc(OCCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,CID3240983,,0.0,,,,,0.0,0.0,0.0,,,0.0,,,,,
c1cc(-c2nc3cc(Oc4ccc5oc(-c6ccncc6)nc5c4)ccc3o2)ccn1,CID3240982,0.0,,,0.0,,,,,,,0.0,,,,,,
O=C(CCC1CCCCC1)NNC(=O)c1cnccn1,CID754531,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)Nc1cccs1,CID3240989,,0.0,,,0.0,0.0,0.0,,,,,,,,,,
NC1CCCCC1N/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O,CID5389801,,,0.0,,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)c1c(n2CC(O)Cn2ccnc2C)C(=O)CCC1,CID3152661,,,,,,,,,0.0,,,,,,,,
Cc1ccc(C)n1CCN1CCN(C(=O)c2ccco2)CC1,CID1523652,,0.0,0.0,,,,,,,,,,,,,,0.0
CCSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2,CID3163217,,,,,,,0.0,,,,,,,,,,
COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)c2csnn2)cc1,CID1445435,,,,,,,,,0.0,,0.0,,,,,,
O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1cccc3ccccc13)C2=O,CID1106009,,,,,,,,,,,,,,0.0,,,
O=C1CN(C(=O)C2CC2)c2ccccc2N1,CID2457243,,,,,,,,,,,,0.0,,,,,
Nc1nonc1NC(=O)CSc1nc2ccccc2s1,CID627918,,0.0,0.0,,,,,,0.0,,,,,,,,
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1,CID714050,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,,,,,0.0,
O=C(NC1CCCCC1)c1ccc(CN2CCOCC2)cc1,CID674227,,,,,,,,,0.0,,,0.0,,,,,
CN1CCN(C(c2cccnc2)c2ccc3cccnc3c2O)CC1,CID3000114,,,0.0,,,,,,,,,,,,,,
CC(C)n1nc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c2ccccc2c1=O,CID3000117,,0.0,,,,,,,,,,,,,,,
O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2,CID3000110,,,0.0,,0.0,0.0,,,0.0,,,,0.0,,0.0,0.0,
CCC1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(C(=O)OC)c(C)o2)C1=O,CID3000113,,0.0,,0.0,,,0.0,,,,,,,,,0.0,0.0
C=C1CSc2nc(=O)c3c4c(sc3n21)CCCC4,CID763716,,,,,0.0,,0.0,,,,,,,,,,
CCOC(=O)C1(Nc2nccs2)Sc2ccccc2NC1=O,CID3000118,0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,
Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc43)ccc21,CID3245858,,,0.0,,,,,0.0,,,,0.0,,,,0.0,0.0
COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)on3)c2=O)cc1OC,CID3245859,0.0,,,,,,,0.0,,,,,,,,,
O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,CID3245857,,,,,0.0,,,,,,,,,,,,
CCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1,CID3245852,,,,,,0.0,0.0,0.0,0.0,,,,,,,,
O=C(NC1CCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,CID3245853,0.0,0.0,0.0,,,,,,,,,,,,,,
Cc1occc1C(=O)Nc1ccc2c(c1)OCO2,CID785847,,,,,,,,,0.0,,,,0.0,,,,
CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1,CID2213751,,0.0,,,,,,,0.0,0.0,,0.0,,,,0.0,0.0
CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1,CID1180862,,,0.0,,,,0.0,,0.0,,,,,,,0.0,0.0
O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1,CID2243063,,,,,,,,,,,,,,0.0,,,
CC1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1,CID4779520,,,,,,0.0,,,,,,,,0.0,,,
O=C(NNc1ccccc1)C(=O)N1CCCCC1,CID1921446,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCOCC2)cc1,CID2941295,,,0.0,,,,,,0.0,0.0,,,0.0,,,,
O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1,CID7531643,,,,,,,,,,,,,,,0.0,,
O=C(NCCc1ccc2c(c1)OCCO2)c1cc2ccccc2o1,CID2603932,,,,,,0.0,,,,,0.0,,,,,0.0,
CCCc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2,CID666678,,0.0,0.0,,,0.0,,0.0,,,,,0.0,,,,0.0
NC(Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12,CID666671,,0.0,,0.0,0.0,,,,,0.0,,,,,,0.0,
Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)c3ccco3)ccc21,CID666670,0.0,,,0.0,,,,,,0.0,,0.0,,,,,
CCC(=O)N1CCCc2cc(S(=O)(=O)NCc3cccs3)ccc21,CID3245271,,,,0.0,0.0,,,,,,,,0.0,,,,
CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1,CID891902,,,,,,,,,,,,,,0.0,0.0,,
CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21,CID2106461,0.0,,,,,,0.0,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)C3CCN(C(=O)OCC)CC3)cc2)CC1,CID3240420,,,,,,,,0.0,0.0,,,,,,,,
O=C1C=C(NCCN2CCOCC2)CC(c2ccccc2)C1,CID2867472,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)c2nc(NC3CCS(=O)(=O)C3)sc2Cl)cc1,CID647730,,,,,0.0,,,,,,,,,0.0,,,
CN1CCN(c2cn[nH]c(=O)c2Cl)CC1,CID728319,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nonc1NC(=O)c1cccs1)c1cccs1,CID573993,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)C2CC=CCC2C(=O)O)c(=O)n(-c2ccccc2)n1C,CID2933372,,,,0.0,,,,0.0,,,,,,,,,
O=C(Nc1cccnc1)c1cnn2c(C(F)F)cc(C3CC3)nc12,CID1257401,0.0,0.0,,,,,,,,,,,,,,,
COc1ccc(Nc2ncc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc23)cc1,CID3240429,,,,,0.0,,,,,,,,,,,,
Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1,CID993261,0.0,,,,0.0,,0.0,,,,,,,,,,0.0
COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,CID2929660,,,0.0,,,,,0.0,,,,,,,,,
COc1ccccc1N1CCN(CCc2n[nH]c(=S)n2-c2ccccc2)CC1,CID1365020,,,,,,,,,,,,,0.0,,,0.0,
Cc1c(/N=C/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,CID1218121,,,,,,0.0,,0.0,,,,,,,,,
CCN(CC)C(=O)CSc1nnc(C2CCCCC2)o1,CID1451400,,,,,,,,,,,0.0,,,,,,
CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1,CID4918698,,,,,,,,,,,,,,,0.0,,
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,CID649924,0.0,,0.0,0.0,,,,0.0,,0.0,,0.0,,,,,
O=C(Nc1ccc([N+](=O)[O-])cc1)C1C(c2ccccc2)=C1c1ccccc1,CID2884221,,,,,,0.0,,,,,,,,0.0,,,
O=C(Nc1cccc2ccccc12)c1ccc(Br)o1,CID790290,0.0,,,,,,,,0.0,,,0.0,,,,,0.0
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1,CID1632800,,,,,0.0,,,,,,,0.0,,,,,
O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1,CID3225382,,,,,,0.0,,,0.0,,,,,,,,
O=C(CSCc1nc(=O)[nH][nH]1)NCCOc1cccc(Oc2ccccc2)c1,CID2216430,,,,0.0,0.0,,,,,,,,,,,0.0,
COc1cccc(N2CCN(C3OC(=O)c4ccccc43)CC2)c1,CID663715,0.0,,0.0,,,,0.0,0.0,,0.0,,0.0,0.0,,,,
Cc1cc(-c2nnc3sc(C4CCCCC4)nn23)n[nH]1,CID665715,,0.0,,,0.0,,,,,,0.0,,0.0,,,,
COc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,CID665719,,,0.0,,,,0.0,,0.0,,,,0.0,,,,
c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1,CID665718,,0.0,,,0.0,,0.0,0.0,,,,,,,,0.0,
COc1ccc(/C=C/C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1,CID5916800,,,,,,,,,0.0,,,,,,,,
Cc1cccc(Oc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1C,CID2175198,,,,,,,,,,,,0.0,,,0.0,,
Cc1cccc2sc(NC(=O)Cn3cccc3)nc12,CID5309828,,0.0,,,,,0.0,0.0,,,,,,,,,
CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C(C)C)cc2)N2NC=NC2=N1,CID5309824,,,,0.0,,,,,,,,,0.0,,,,
COC(=O)C1=C/C(=C2/C=Nc3ccccc32)NN1,CID5498390,,,0.0,0.0,,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3sccc3C)oc2C)CC1,CID5309826,,0.0,,,,0.0,,,,,,,,,,,
CC1=C(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)C2(CCCCC2)OC1=O,CID5309827,0.0,0.0,,,,,,,,,,,,,,,
CCn1c(=O)cc(OCC(=O)N2CCCC2)c2ccccc21,CID5309821,,,0.0,,,0.0,,,,,,,,,,0.0,
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCCN1CCCC1=O,CID5309822,,,,0.0,,,,,,,,,0.0,,0.0,,
CN1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,CID5309823,,,,,,,,,,,,,,,0.0,,0.0
Cc1nnc(Sc2nc(Sc3nnc(C)s3)nc(N3CCN(C)CC3)n2)s1,CID648331,,,,,0.0,,,,,,,,,,,,
O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,CID2851395,,,,,,,,,,0.0,,,,0.0,,,
O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1,CID884233,,,,,,,,,,,,0.0,,,,,
OC(COc1ccc(OCc2ccccc2)cc1)CN1CCOCC1,CID2943559,,,,,,,,0.0,0.0,,,,0.0,,,,
Cc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccco1,CID650804,,,0.0,,,,,0.0,,,,,,,,,
CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1,CID650801,,0.0,,0.0,0.0,,0.0,,,,,,0.0,,,,
CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1,CID650800,,0.0,,0.0,,,0.0,,,,0.0,,,,,,
CCOc1ccc(NC(=O)C2CCC(N3C(=O)C4CC=CCC4C3=O)CC2)cc1,CID650803,,,,,0.0,,,0.0,,0.0,,,,,,0.0,
CCN(CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccccc1,CID3236550,,,,,0.0,0.0,,,,,,,0.0,,,,
CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O,CID2215966,,,,,,,,,,,,,,0.0,0.0,,
Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O,CID3240399,,0.0,,,,,,,,,,,,,,0.0,0.0
COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1,CID3240393,,,,,,,,,,,,0.0,,,,,
CCn1c(SCc2ccc(F)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O,CID1481302,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1,CID2268406,,0.0,0.0,,,,,,,,,,0.0,,,,0.0
O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O,CID2156504,,,,,,,,,,,,,,,0.0,,
O=C(Cc1cccs1)N1CCN(C(=O)C2CCCO2)CC1,CID2971550,,0.0,,,,,0.0,0.0,,,,,,,,,
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2,CID2999677,,,,,0.0,,0.0,,,0.0,0.0,,,,,,
CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,CID1511280,,,,,,,,,,,,,,,0.0,,
Cc1[nH]nc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1-c1ccccc1,CID5390000,,,0.0,,,,,,,,,,,,,,
O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1,CID649463,,,0.0,0.0,,,0.0,,,,0.0,,,,,,
O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12,CID2186540,,,,,,,,,,,,,,,0.0,,
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2,CID2248403,,,,,,0.0,,,,,,,,0.0,,,
S=C(c1ccccc1)N1CCCc2ccccc21,CID848866,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccco2)C2C(=O)N(c3ccccc3F)C(=O)C21,CID647488,,,,,,,,,,,,,,0.0,,,
CN(C)C1(c2nnnn2-c2ccc(Cl)cc2)CCCCC1,CID581177,0.0,0.0,,,,,0.0,,,,,0.0,,,,,
O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,CID647481,,,0.0,,,,0.0,,0.0,,,,,,,,0.0
O=C(CN1CCCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCCC3)cc2)cc1,CID647483,0.0,,,,,0.0,,,,,0.0,,0.0,,,0.0,0.0
CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21,CID2999671,,,,,,,0.0,,0.0,0.0,,,,,,0.0,
O=C1/C(=C/NC2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1,CID5390002,,0.0,0.0,,,0.0,,,,,,,,,,0.0,
COc1cc2c(cc1NC(=O)CN1C(=O)NC3(CCc4ccccc43)C1=O)oc1ccccc12,CID2999672,,,0.0,,,,,,,,,,,,,,0.0
Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,CID2999679,0.0,0.0,,,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,0.0