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
COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,CID3245567,0.0,,,,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1,CID3245560,,,,,0.0,,,0.0,,,,,,,,0.0,
O=C(Cc1nn[nH]n1)NCCC1=CCCCC1,CID3245561,,,0.0,,,,,,,,,,0.0,,,,
O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCN2CCCO2)C1,CID16188830,,,,,,,,,,,,,,,0.0,,
O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1,CID5506489,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1ccc(OC/C=C2\Oc3ccc([N+](=O)[O-])cc3C2N2CCOCC2)cc1,CID5725609,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1,CID1094854,0.0,,,,0.0,,,,,,0.0,,,,,,
CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1,CID1094858,,,,,,,,,,,0.0,,,,,,
COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O,CID2035623,,,,,,,,,,,,0.0,,,,,
O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1,CID976271,,,,0.0,,,,,0.0,,,,0.0,,,,
O=C(N/N=C/c1ccsc1)c1cc(-c2cccs2)nc2ccccc12,CID2127686,,,,,,,,,,,,,,0.0,,,
CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1,CID2980876,,,0.0,,0.0,,,,0.0,,,,,,,,
CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1,CID1244933,,0.0,0.0,0.0,,,,,,,0.0,,,0.0,,0.0,
COc1ccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)cc1OC,CID4134092,,,,,,0.0,,,,,,,,,0.0,,
CCC1(CC)NC(=S)N(Nc2ccccc2)C1=O,CID2246703,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1,CID3909032,,,,,,,,,,,,,,0.0,,,
CC(C)C(CC(=O)NCc1ccco1)c1ccco1,CID666597,,,,,,,0.0,,,0.0,,0.0,0.0,,,,0.0
CCCC1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21,CID666595,,0.0,,0.0,,,,0.0,,,,0.0,,,0.0,,
O=C(CSCc1cccs1)N1CCCC1,CID3240804,,,,,,,,,,,0.0,,,,,0.0,
O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1=O,CID3240805,,,,,,,,,,,,,0.0,,,,
COc1ccc(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1,CID3240807,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1,CID3240803,,,0.0,,,,,0.0,,0.0,,,,0.0,,,0.0
CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21,CID3600430,,,,0.0,0.0,,,,,0.0,,,,,,,
CCOC(=O)c1cnn(-c2ncnc3c2cnn3Cc2ccccc2)c1N,CID991136,,0.0,0.0,0.0,,,,,,,,,,,,,
O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl,CID2768895,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(=O)N1Cc1nc(-c2cccnc2)no1,CID2216117,,,0.0,,,,0.0,,,,,,,,,,
CC1=C(C)CC2C(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(=O)C2C1,CID2887681,,,,,,0.0,,,,,,,,,,,
O=C1CC(c2ccco2)CC(=O)C1=CNCC1CCNCC1,CID805236,,,,,0.0,,,0.0,,,,,,,,,
CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1,CID6824094,,,,,,,,,,,,,,,0.0,,
CNC(=O)c1sc(-c2ccccn2)nc1C,CID3748085,,,,,,,,,,,,,,0.0,,,
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2595061,,0.0,0.0,,,,,,,0.0,,0.0,,,,0.0,
COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(F)c2)cc1Br,CID2230814,,,,,,,,,0.0,,,,,,,,
Nc1nc(NC(=O)c2cccnc2)nn1-c1ccccc1,CID664937,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,,,
COc1cc(OC)nc(NC(=O)COC(=O)C2CCCCC2)n1,CID2540975,,,0.0,,,0.0,,0.0,,,,0.0,0.0,0.0,,,0.0
CCOc1cc(CNc2cccc3ccccc23)cc(Br)c1OCC(=O)NC(C)(C)C,CID1814627,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])c1,CID2217717,,,,,,0.0,,,,,,,,0.0,0.0,,
Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCCc4ccccc43)c2c1C,CID1466862,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)no1,CID1466867,,,,,,,,,0.0,,0.0,,,,0.0,,
c1ccc(-c2ccc(-c3nc(-c4cccnc4)no3)cc2)cc1,CID2259039,,0.0,0.0,,,,0.0,,,,,,,,,,
Cc1noc(C)c1COC(=O)C1(c2cccc(F)c2)CCCC1,CID2423692,,0.0,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0
O=C(CCCSc1nc2ccccc2s1)NCc1ccco1,CID2088481,,,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,
Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC3CC3)cc2)n1C,CID1504738,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CCCCC1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,CID2941446,,,,0.0,0.0,,0.0,,,,,,,,,,
O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1,CID1257122,0.0,,,,,,,,0.0,,,,,,,,
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1,CID655046,,,,,0.0,,,,0.0,0.0,0.0,,0.0,,,,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C,CID4964891,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)CSc2nnc(C)n2CC2CCCO2)s1,CID655045,,,,,,,,,,,,,,,,0.0,0.0
O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12)N1CCCCC1,CID655042,,,,,0.0,,0.0,,,,,,,,,,0.0
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)NCc1ccco1,CID655040,0.0,,0.0,,,,,,0.0,0.0,,0.0,,,,0.0,0.0
CC1(C)CC(=O)C(C2(O)C(=O)N(Cc3ccccc3)c3ccccc32)CO1,CID655041,,,0.0,,,,,,,,,,,,,,0.0
CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccco1,CID3229317,,,,,,,,,,0.0,,,,,,,
CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,CID2980027,,,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,0.0
Cc1cc2cc(CN(C(=O)C3CC3)C3CCCC3)c3nnnn3c2cc1C,CID655049,,0.0,,0.0,,,,,,,,,,,0.0,,
COc1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1,CID1189431,,,,,,,,,,,,,,,0.0,,
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1,CID3245979,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCCCCC2)CC1,CID3245975,0.0,,,,,,,,,,,,,,,0.0,
O=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2,CID2897943,0.0,,,,,,,0.0,0.0,,,,0.0,,,,
Cc1nnc(SCC(=O)N2CCOCC2)c2ccccc12,CID6400922,,,,,,,,0.0,,0.0,,,,,,,
c1ccc(-c2cnnc(N3CCCCC3)n2)cc1,CID6400923,,0.0,,,,,0.0,,,,,,,,,,
O=C(CSc1ncccn1)N/N=C/c1cccc(OC2CSC2)c1,CID1282221,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1324653,0.0,,0.0,,0.0,,,,,0.0,,,0.0,0.0,,,
C=CCOc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1,CID2249045,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C,CID2368566,,,,,,,,,,,,,,,,,0.0
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1,CID663011,0.0,,,,0.0,,,,,,0.0,,0.0,,,,
N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N,CID663015,0.0,0.0,,,,0.0,,,,,,,,0.0,0.0,,
O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1,CID654318,0.0,0.0,0.0,,0.0,,0.0,,,,,,0.0,,,0.0,0.0
CC(c1ccccc1)n1cc(C(=O)NCC2CCCO2)nn1,CID654312,,,,,,,0.0,0.0,,,,,0.0,,,,
Cn1c(Sc2nc3ccccc3n2C)nc2ccccc21,CID654314,,,,0.0,,0.0,,,,,,,0.0,,,0.0,
Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2sccc21,CID654316,0.0,,0.0,,0.0,0.0,0.0,,,,0.0,,,,0.0,,
O=C1NCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID2910742,0.0,,0.0,,,0.0,,0.0,,,,,,,,,0.0
COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1,CID1249025,,,,,,,,,,,,,,,0.0,,
Cc1ccnc(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c1,CID5309502,,,0.0,,,,,0.0,,,,,0.0,,,,
Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)C3CCCCC3)ccc21,CID2975827,,,,,,,,,,0.0,0.0,,,,,,
CCCN1C(=O)c2cc(C(=O)NC3CCCC3)ccc2C1O,CID5309505,0.0,,0.0,,,0.0,,,,,,,,,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CN2CCCC2)cc1,CID647753,0.0,,,,,0.0,,,,,,,,,,,0.0
CC1(C)Cc2ccccc2C(Nn2cnnc2)=N1,CID818944,,0.0,,0.0,,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,
O=c1c2ccccc2cnn1-c1nc2ccccc2s1,CID727725,,,,,,,,,,,,,0.0,,,,
COc1ccc(NC(=O)c2sc(SCc3ccccc3)nc2N)cc1,CID1285962,,,,,,,,,,0.0,,,,,,,
Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1,CID650526,,,,,,,0.0,,0.0,,,0.0,,,,,
Cc1cc(C(c2nnnn2Cc2ccccc2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2,CID650525,,,,,,,,,,0.0,,,0.0,,0.0,,
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID650522,,,0.0,0.0,0.0,0.0,,,,,,,,,,0.0,0.0
Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccco1,CID650523,0.0,,,,0.0,,0.0,,,0.0,,,,,,,
CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1,CID1083064,,0.0,,,0.0,,,,,,,,,,,0.0,
Cc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1,CID650528,0.0,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,0.0,,,,0.0
O=C(NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)C1CCCCC1,CID664544,,,,,,,,,0.0,,,,,,,,0.0
O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1152904,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,CID1289087,,,,,,,,,0.0,0.0,,,,0.0,,,
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1,CID3238154,0.0,,0.0,,,,,,,0.0,,,0.0,,0.0,,0.0
CCOC(=O)c1sc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)nc1C,CID3238150,,,,,,,0.0,,,,,,,,,0.0,
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,CID3238153,,,,,,,,,,,,,0.0,,,,0.0
O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccoc1,CID3238159,,,,,,,,0.0,,,,,,,,,0.0
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1,CID3238158,,0.0,,,,,,0.0,,,,,,,,,0.0
N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=S)CCCC2,CID854325,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,CID848348,,,0.0,,0.0,0.0,,0.0,0.0,0.0,,,,,,,0.0
Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,CID1288984,0.0,,,,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,,
COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1,CID3240582,,0.0,,,,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,
O=C1C2CC=CCC2C(=O)N1CC1CCCO1,CID2906596,,,,,,,0.0,,,0.0,,0.0,,,,,0.0
COCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1,CID653076,,,,0.0,,,0.0,,,,,,0.0,,,0.0,0.0
Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1,CID2433558,,0.0,0.0,0.0,,,,,,0.0,,,,0.0,,0.0,
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1sc2ccccc2c1Cl,CID1830371,,,,,,,,,0.0,,,,,0.0,,,
CSc1nnc2c(n1)OC(c1cn(C)c3ccccc13)N(C(C)=O)c1ccccc1-2,CID2895954,,,,,,,,,,,0.0,0.0,,,,,
C1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21,CID659753,,0.0,,0.0,,,,,,0.0,,,,,,,
O=C(CSc1ncn[nH]1)Nc1nnc(-c2ccccc2)s1,CID767923,,0.0,,0.0,,,0.0,,0.0,0.0,,,,,,0.0,
O=C(c1ccc([N+](=O)[O-])cc1)N1C=CC(C(F)(F)F)=NCC1,CID1489174,,,,,,,,,,,,,,0.0,,,
CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,CID872357,0.0,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,,
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CC1,CID2999517,0.0,,0.0,,,,,,,0.0,0.0,,,,,,0.0
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1,CID2999512,,0.0,0.0,,,,,0.0,,0.0,,,0.0,,,,
CCOc1ccc(NC(=O)CN(C)C(=O)C2CCCC2)cc1OCC,CID2561217,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1cccs1,CID1419785,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc2c(c1)OCCO2)NC1(C(F)(F)F)Oc2ccccc2O1,CID2160621,,,,,,,,,,,,,,,,,0.0
COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC,CID1265172,0.0,,0.0,,,,,0.0,,,,,,,,0.0,0.0
Cc1cnc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1,CID644474,0.0,,,,,,0.0,,,,,0.0,,,,,0.0
CCc1nnc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)s1,CID644477,0.0,,,,,,,,,,,,,,,,0.0
CC(C)COC(=O)c1nnsc1NC(=O)Nc1ccccc1,CID644471,,0.0,0.0,0.0,,0.0,,,,,,,,0.0,,0.0,
COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1,CID2239603,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,0.0,
O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1cccnc1,CID3236917,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,,,,,0.0
O=C(c1n[nH]c2c1CCCC2)n1ccnc1,CID3236916,,,,0.0,,,,,0.0,,,,0.0,,,,
Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)o1,CID3236915,,,0.0,,,,,,,,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C,CID4373492,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C,CID3236910,,,0.0,,0.0,,0.0,,,0.0,,,,,,,
COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1,CID1247094,0.0,,0.0,0.0,,,,0.0,,,,,,0.0,,,
CS(=O)(=O)N1CCc2cc(C(=O)N3CCCCC3)ccc21,CID934511,,,0.0,0.0,,,,,,,,0.0,,,,,
O=C(Nc1cnccn1)c1ccncc1,CID1247097,,,,0.0,,,,,,0.0,,0.0,,0.0,,,
COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)nc(SCC(=O)NCC3CCCO3)[nH]c21,CID3241209,,,,,0.0,,,,0.0,,,,,,,,
CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)CC1,CID2301239,,,0.0,,,,0.0,,0.0,,,,,,,,
CCCCC1CNC(=S)N1CCc1cccc(F)c1,CID16197239,,,,,,,,,,,,,,,0.0,,
O=C(c1cccc2ccccc12)n1nnc2ccccc21,CID685693,,,,,,,,,,,0.0,0.0,,,,,
O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2549747,,,0.0,,,,0.0,,,,0.0,,,,,,
CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2,CID2947057,,,,,,,,,,,,,,,0.0,,
CSc1nsc(SC)c1NC(=O)OC1CCCCC1,CID741675,,,,,0.0,,,,0.0,,,,,0.0,0.0,,
CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccco4)cc1c32,CID1636748,,,,,,,,,,,,,,,0.0,,
COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,CID2225123,,,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0
Cc1ccc(NC(=O)CC(=O)NCCN2CCOCC2)cc1,CID871476,,0.0,,0.0,,,,,,,,,0.0,,,,
CCOC(=O)c1nc(S(C)(=O)=O)ncc1N1CCOCC1,CID2335294,,,,,,,,,,,,,,,,,0.0
Cn1nc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,CID2023056,,,,,,,,,,,0.0,,,0.0,0.0,,
CCOc1cc(-c2ccc3c(c2)OCO3)cc(=O)c2c(C)oc(C)c12,CID651413,,,,,,,,0.0,,,,,,,,0.0,
O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccc2c(c1)OCO2,CID665158,,,,,,,,,0.0,,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)CC1,CID2223984,,,,,,,,,0.0,0.0,,,,,0.0,,
O=C(CCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1,CID3235611,,,,,,,0.0,,,,0.0,,0.0,,,,0.0
Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21,CID976706,,,0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,0.0,0.0,
O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1,CID976709,,0.0,,0.0,,,,,,0.0,,,,,,,
O=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccccc4)c3)ccc12,CID980567,,,,,,,,,,,,,,0.0,,,
O=C1N/C(=C2\C=CC=CC2=O)NC2=C1CCCC2,CID5389895,,,,0.0,,0.0,,,,,,,,,,,
O=C(NC1=NCCS1)C1Cc2ccccc2CN1C(=O)c1ccccc1,CID2997722,0.0,0.0,,,0.0,,,,,,,,,,,,
COc1ccc(CC(=O)NC2=NC3=NC(=O)CC(c4ccccc4)N3N2)cc1OC,CID5389899,,0.0,,,,,,,,,,,0.0,,,,
O=C(NCCOc1ccccc1)C1CCCN1C(=O)c1cccs1,CID2997724,0.0,0.0,,,0.0,,0.0,,,,,,,,,,
O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccccc1,CID2997727,,,,,,,,,,0.0,0.0,,,,,,
CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12,CID2997726,,0.0,,,,0.0,0.0,,,,,,,,,,0.0
CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1,CID12005092,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(CC(=O)NNC(=S)NCCc2ccccc2)cc1,CID2211915,,,,,,,,,,,,,,0.0,,,
O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1,CID1239901,,,,,,,,,,,,0.0,,,,,
O=C(C1CCCCC1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,CID649787,,,0.0,,,0.0,,,,0.0,0.0,0.0,,,,,
O=C1c2ccccc2CCCC12N=NCC2c1cccc2ccccc12,CID4456916,,,,,,0.0,,,,,,,,,,,
O=c1cc(CNc2ccc(Br)cc2)nc2sccn12,CID2492524,,,,,,,,,,,,,,0.0,,,
Cc1ccc(SCC(=O)/C(C#N)=C2\Nc3ccccc3N2C)cc1,CID5389275,,,,,,,,0.0,,0.0,0.0,0.0,,,,,
COc1ccc(C2C(C#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc1,CID4088032,,,,,,,,,,,,0.0,,,,,
Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1,CID3000182,,,,,,,0.0,0.0,0.0,,,,,,,,
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,CID3000181,0.0,0.0,,0.0,,,0.0,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,CID3000180,,,0.0,,0.0,,,,0.0,,,,0.0,,,0.0,
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,CID2477308,,,,,,,,,,,,,,,0.0,,
Cn1ccnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2,CID3000189,,,,,,0.0,0.0,,,,,,0.0,,,0.0,0.0
COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccco1)CC2,CID2938063,0.0,,,,,,,0.0,,,,,,,,,
COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1OC,CID2318048,,,,,,,,,,,,,,0.0,,,
CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,CID2882292,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCc1ccco1,CID2087463,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1,CID3473938,,,,,,,,,,,,,,,0.0,,
CCOC1=C/C(=C/NNc2nc(=O)[nH]nc2C)C=CC1=O,CID5711434,,,,,,,,,,,,,,,0.0,,
O=C1CCCN1CCC1CCN(C(=S)Nc2ccc(F)cc2)CC1,CID973628,,,,,,,,,,0.0,,,,,,,
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21,CID1345527,,,,,,0.0,,,,0.0,0.0,,,,,,
Cc1oc2cc(OCC(=O)OCc3ccccc3)ccc2c(=O)c1-c1nc2ccccc2s1,CID1335023,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1,CID3375230,,,0.0,0.0,0.0,,,,,,,,,,,,
Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1,CID3375236,,,,,,,,,,,,0.0,,,,,
Cc1c(NC(=O)C(C)OC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C,CID2999988,,,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,
COc1cc(CC(=O)OC2CCOC2=O)cc(OC)c1OC,CID2999987,,,,,,,0.0,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1,CID2999985,,,0.0,,,,0.0,,,,,,,,,,0.0
Cc1ccccc1N1NC(C(=O)c2cccs2)=CC(=C2N=c3ccccc3=N2)C1=N,CID5453598,,,,,,,,,,,0.0,,,,,,
N=C1C(=C2N=c3ccccc3=N2)C=C(C(=O)c2ccco2)NN1c1ccccc1,CID5453593,,,,,,,,,,,,,,,0.0,,
CCCCC/C(=N\NC(=O)c1cccnc1)c1ccccc1,CID5337549,,,,,,0.0,,,,,,,,,,,
COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,CID984918,,,,,,,,,,0.0,,,,,,,
CC(Nc1ccc(C)c(C)c1)=C1C(=O)CCC1=O,CID660259,,,,,,,,0.0,0.0,,,,0.0,,,0.0,
CC1CCC/C(=N\NC(=O)c2ccncc2)C1,CID27529,,,,,,,,,,,,,,,0.0,,
NC1=C(c2ccccc2)C(=O)CN1Cc1ccco1,CID2313384,,,,0.0,,,,,,0.0,0.0,,0.0,,,0.0,
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1,CID2958182,,,0.0,,0.0,,0.0,,,0.0,,0.0,,,,0.0,0.0
CC(Oc1ccccc1F)C(=O)NCCN1CCCCC1,CID2935429,,,,,,,,0.0,,,,,,,,,
c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1,CID808862,,,,,,,,,,,,,,0.0,,,
c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1,CID3244537,,,,,0.0,,,,,,,,,,,,
CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=S)N1,CID2765646,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1,CID2884295,,,,,,,,,,,,,,0.0,,,
Cc1cc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2cc1C,CID1432785,,,,,,0.0,,,,,,,,,,,
O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21,CID2927234,,,,,,,,,0.0,,,,,,,,
O=C(Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1ccccc1,CID1365619,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1SCCNC(=O)CCc1ccccc1,CID2216480,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1,CID2959235,,,,,,,,0.0,,,,,0.0,0.0,,,
Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,CID3188545,,,,,,,,,,,,0.0,,,,,
CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1,CID2369069,,,,,0.0,,,,,0.0,0.0,,,,,,
C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1,CID790545,,,0.0,,,,,,,,,,,,,0.0,
Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1ccc2c(c1)OCCO2,CID2102842,,,,,0.0,0.0,0.0,,,,0.0,,,,,,
COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,CID4415549,,,,,,0.0,,,,,,,,,,,
c1ccc(OCCOc2ncnc3sccc23)cc1,CID2117015,,,,,,,,,,,,0.0,0.0,0.0,,,
Clc1ccc(OCc2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c(Cl)c1,CID3240306,0.0,,,,0.0,,,,,,,,,,,,
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccs1,CID3146836,,,,,,,,,,,0.0,,,,,,
CCNc1nc(NCC)n2c(SCc3nc(=O)c4ccccc4[nH]3)nnc2n1,CID2412219,,0.0,,,0.0,,,,,,0.0,0.0,,,,,
O=C(NCc1ccccc1F)C1CCCN(C(=O)NC2CCCCC2)C1,CID644811,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O,CID2079190,,,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,,0.0,,
COc1cc2ccccc2cc1C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O,CID1184852,,,,,,0.0,,,,,,,,,,,
Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O,CID2122238,,,,0.0,,,,0.0,,,,,,,,,
Cc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1,CID705143,,0.0,0.0,,,,0.0,,0.0,,0.0,,,,,,
COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1,CID3133635,,,,,,,,,,,,,,,0.0,,
COc1ccc(/N=c2\scc(C)n2CCCN2CCCC2=O)cc1,CID2338875,,,,,,,,,,,,,,0.0,,,
Cn1nnc(NCc2cc(Br)ccc2OCc2cccs2)n1,CID1017081,0.0,,,,,,,,0.0,,,,,,0.0,0.0,
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1,CID2235724,0.0,0.0,0.0,0.0,,,,,,,,,,,,,
c1cc(CNc2ccc3c(c2)OCCO3)ccn1,CID961305,,,,,,,,,,0.0,,0.0,,,,0.0,
COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1,CID16191685,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,CID3228030,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCOCC1,CID324119,,,0.0,,,,,,,,,,,,,,
O=C1C=C/C(=C\NNc2cccc3cccnc23)C(O)=C1,CID11958874,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(=O)N1c1ncccn1,CID660266,,,0.0,,,,,,,,,,,,,,
COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1,CID660264,,0.0,,0.0,,,,,,,,,0.0,,,0.0,0.0
CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21,CID646921,0.0,,,,,0.0,,,,,0.0,,,,,,
O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1,CID1910160,,,,,,,,,,,,,,,0.0,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1,CID1256158,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
Cc1cc(C)n(C(=O)CNC(=O)Cc2ccccc2)n1,CID652231,,0.0,,,,0.0,,,0.0,,,,0.0,,,,
O=C(Nc1ccc2c(c1)oc1ccccc12)C1CC1,CID652235,,,,,,0.0,,,0.0,,0.0,,,,,0.0,
CC(C)NC(=O)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21,CID652239,0.0,,,0.0,,,,,,,,,,,,,
O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,CID2234491,0.0,,,,0.0,,,,0.0,,,,,,,,0.0
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,CID5503,,0.0,,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0,
CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2[nH]ncc2c1=O,CID3293008,,,,,,,,,,,,,,0.0,0.0,,
Cc1sc(N/N=C/c2cccnc2)nc1-c1ccccc1,CID3123633,,,,,,0.0,,,,,,0.0,,,,,
Cc1nc(N2CCCC2)c2ccsc2n1,CID2139595,,,,,,,,,,,,,0.0,,0.0,,0.0
CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1,CID3222251,,,,,,,,,,,0.0,,,,,,
O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1,CID735089,0.0,0.0,0.0,,0.0,,0.0,,,,,0.0,0.0,,,0.0,0.0
COc1cccc(-c2csc(NC(=O)Oc3ccccc3)n2)c1,CID735086,,,,,,,,,,,,,,0.0,,,
CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1,CID4621398,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCN(C(=O)OCC)C2,CID2859981,,,,,0.0,,,,0.0,,,,0.0,,,,
Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1,CID3095090,,,,,,,,,,,,0.0,,,,,
CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,CID655765,,,,,,,,0.0,,,0.0,,,,,,
N=c1c2c3c(sc2nc2n1CCC2)CCCC3,CID618525,,,0.0,0.0,,,,,,,,,,,,,
Cc1cc(-c2ccccc2)nc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)nn12,CID1103630,,,,,,,,,,,,,,,0.0,,
NS(=O)(=O)c1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,CID2941048,,0.0,0.0,,,,,0.0,,,,,,0.0,,,
COc1ccc(Cc2nnnn2CC(=O)O)cc1,CID578096,,,0.0,,,,,0.0,,,,,,,,,
O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1,CID15945371,,,,,,,,,,,,,,0.0,,,
O=C1C=C(NCc2ccco2)C2(CCCCC2)O1,CID695356,,,,0.0,,,0.0,,,0.0,0.0,,,,,0.0,0.0
C=C1C2(C(=O)Nc3nccs3)CCC(C2)C1(C)C,CID663198,,,,0.0,0.0,,,,,,,0.0,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCOCC2)c1C,CID2496691,,,0.0,,,,,0.0,,,,,0.0,,,,
O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc2C1,CID3238706,,,,,0.0,,,,,,,,,,,0.0,0.0
Cc1noc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1,CID1245915,,,0.0,0.0,,,0.0,,0.0,,,,,,0.0,,
O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2,CID1289729,0.0,,0.0,0.0,0.0,,,,,0.0,,,0.0,,0.0,,
N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1,CID664488,,0.0,,0.0,,,,,,,,,,,,,
CCN1CCCC1CNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1,CID2954671,,,,,,,,,,,,,,,0.0,,
O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,CID3721644,,,,,,,,,,,,,,,0.0,,
CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl,CID4831887,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,CID1948266,,,,,,,,,,,,,,0.0,,,
Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,CID5102015,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c2ccccc12,CID3238051,,,,,,,,,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCOCC2)cc1,CID1318179,0.0,,,,0.0,,,0.0,,0.0,,,,,,0.0,
CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1,CID2555359,,,,,,,0.0,,,,0.0,,0.0,,,,0.0
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,CID3238058,,,0.0,,,,,,,,,,0.0,,,,
Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2,CID3238059,,,,0.0,0.0,,,,,,,,,,,,
COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1OC,CID2832471,,,,,,0.0,,,,,,,,,,,
O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21,CID2611430,,0.0,,,,0.0,0.0,0.0,,,,,,,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc2c(c1)cc(C)n2C,CID4464849,0.0,,0.0,,0.0,,0.0,,,,,,,,,0.0,
Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,CID2226137,,,,,,,0.0,,0.0,0.0,,0.0,0.0,,0.0,0.0,
O=C(CCN1CCCCC1)NNC(=O)C12CC3CC(CC(C3)C1)C2,CID5000185,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)c2cnc(C)cn2)cc1-n1cnnn1,CID647203,,0.0,,0.0,,,0.0,,,,,,,,,,
Cc1ccc(NC(=O)C(NCc2ccccn2)c2ccccc2)cc1,CID4879876,,,,,,,,,,,,,,0.0,,,
Cc1cc(N2C(=O)CCC2=O)ccc1NC(=O)c1cccs1,CID897439,,,,,,,,,,,0.0,,,,,,
COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2,CID656218,,,0.0,,,,0.0,,,,,,,,,0.0,0.0
COc1ccccc1CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,CID9550535,,,,,,0.0,,,,,,,,,,,
Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1,CID2115140,,0.0,0.0,,,0.0,,,0.0,,,0.0,,,,,
O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,CID3242077,,,,,0.0,,,0.0,,,,,0.0,,,,
CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1,CID3242076,,,0.0,,,,,,,,,,,,,,
Cc1c(NC(=O)c2cc(-c3ccco3)on2)c(=O)n(-c2ccccc2)n1C,CID3242075,0.0,,,,,,,,0.0,,,,,,,,
CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21,CID3236232,0.0,0.0,,,,,,,,,,,,,,,
CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2,CID3242072,,0.0,,,0.0,,,,,0.0,0.0,,,,,0.0,0.0
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2CC1C,CID3236230,,,,0.0,,,0.0,0.0,,,,,,,,,
COc1ccccc1NC(=O)CSc1ccc(-c2cccs2)nn1,CID16194085,,,,,,,,,,,,,,0.0,,,
CC1Cc2ccccc2N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,CID3237144,,,,,,,0.0,0.0,,,,,,,,,
O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,CID3237143,0.0,,,0.0,,0.0,,0.0,,,,,,,,,
Nc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)s1,CID2890537,,,,,,0.0,,,,,,,,,,,
Nn1c(Nc2ccccc2)nc2ccccc2c1=O,CID746295,,0.0,,,,,0.0,0.0,,,,0.0,,0.0,,0.0,0.0
CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,CID3969,,0.0,0.0,,,,,,,,,,,0.0,0.0,,0.0
CCN(CC)c1ncnc2scc(C3COc4ccccc4O3)c12,CID2960716,,,,,,,,,,,,0.0,,,,,
COc1ccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c(OC)c1,CID16192010,,,,,,,,,,,,,,0.0,,,
O=C(C1CC12CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1,CID16192011,,,,,,,,,,,,,,,0.0,,
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1,CID647458,,,,,,,,0.0,,,,0.0,,0.0,,,
O=C(Nc1cccnc1)c1ccccc1Oc1ccccc1,CID876892,0.0,,,,0.0,,,,,,,0.0,,,,,
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1,CID1081540,,,,,,,,,,,,,,0.0,,,
CCc1nn(C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n12,CID3236891,0.0,,,,,,,,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(C)CC3)C2)cc1,CID3236897,,,0.0,0.0,,,,,,,,,,,,,0.0
COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1,CID2272501,,,,,,0.0,,,,,,,,,,,
Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1,CID947944,,,,,,,,,,0.0,,0.0,,,0.0,,
CC1=CC(=O)N2C(=NC(Nc3ccc(C)cc3C)=NC2c2ccco2)N1,CID5390051,,,0.0,,,,,,,,,,,,,,
CC(C)CC1(C)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O,CID2999643,0.0,,,,0.0,,,,,,,,,,,,
C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1,CID1260326,0.0,,0.0,0.0,0.0,,,,,,,,,,,0.0,
Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1,CID1223803,,,,,,0.0,,,,,,,,,,,
Cc1sc2ncnc(N3CCOCC3)c2c1C,CID685715,,,,,,,,,,0.0,,,,,,,
Cc1cc[n+](-c2nc([O-])sc2/C=N/NC(=O)c2ccccc2)cc1C,CID4093840,,,,,,,,,,,,,,,0.0,,
NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCCC2,CID868983,,,0.0,0.0,,,0.0,,,,,,0.0,,,,
O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCCO2,CID2997851,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,,0.0,0.0
Cc1cc(C)c[n+](-c2nc([O-])sc2/C=N/NC(=S)Nc2ccccc2)c1,CID1180006,,,,,,,,,,,,,,,0.0,,
COc1cc(OC)cc(C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c3ccccc3c2=O)c1,CID3244046,,,,,,0.0,0.0,,,,,,,,,,0.0
CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc21,CID5307883,,,,,,,,,,,,,0.0,,0.0,,
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1ccc(Cl)cn1,CID5307888,0.0,,,,,,,,,,,,,,,0.0,
Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)[nH][nH]c1=O,CID3152411,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21,CID1250795,,,,,,,,,,,,,,,0.0,,
O=S(=O)(CCn1cccc1)CCn1cccc1,CID649341,,,,,,,0.0,,,,,,,,,,
CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1,CID5177888,,,,,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)no1,CID646712,,,,,,,,,,,0.0,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,CID675424,,,,,,,,,0.0,,,,,,,,
O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccncc2)CC1,CID646710,,,,,,,,0.0,,,,,,,,,
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1,CID2335498,,,,,,,,,0.0,,,,,,,,
CC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,CID646711,,,,,,,0.0,,,,0.0,0.0,,,,0.0,
Cc1cccc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCC3)c3nnnn3c12,CID646717,,,,,,,0.0,,,,,,,,,,
Cc1ccc(N2C(=O)NC(=O)/C(=C\NC3CCCC3)C2=O)c(C)c1,CID5389917,0.0,,,,,,,,,,,,,,,,
CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1,CID4042014,,,,,,,,,,,,,,0.0,,,
COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2,CID889490,,,0.0,,0.0,,,,,0.0,,,0.0,0.0,,0.0,
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1,CID1276757,,,,,,0.0,,,,,0.0,,,0.0,,,
CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1,CID649129,,,0.0,,,,,,0.0,,,0.0,0.0,,,,
O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1,CID974066,0.0,,,0.0,,,,,,,,,,,,,
NC1=C(c2ccccc2)C(=O)CN1c1ccccc1N1CCOCC1,CID2316748,,,,,,,,,,,,,,,,0.0,0.0
CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1,CID3242859,,0.0,,,,,,,,,,,,,,0.0,
CCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(C)cc1,CID2765982,,,,,,,,,,0.0,,,,,,,
O=C(Cn1ncc2c(=O)oc3ccccc3c21)N(Cc1ccco1)C1CCCCC1,CID5308508,0.0,,,,,,,0.0,,,0.0,,,,,,
CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O,CID5308504,0.0,,,,,,,,,,,,,0.0,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CC=C(c5ccccc5)CC4)C3)ccc21,CID5308505,,,,,,,,0.0,,,,,,,,,0.0
CCOc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cc1,CID3218500,,,,,,,,,,,,0.0,,,,,
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,CID6674,,,,,,,,,,,,,,0.0,,,
CC(C(=O)Nc1ccc2ccccc2c1)C1CC1(C)C(NC(=O)c1cccnc1)c1ccccc1,CID3247362,,,,,,,,,,,,,,0.0,,,
COc1cc(C2CC3CN(c4ccccc4)C(=O)C34CCCN24)cc(OC)c1OC,CID16191334,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCC1,CID2354529,,,,,,,,,,,,,,0.0,,,
O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2,CID6621457,,,,,,,,,,0.0,,,,,,,
Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c1,CID1442219,,,,,,0.0,,,,,,,,,,,
Cc1[nH]c(N2CCN(c3ccccc3)CC2)nc(=O)c1Cc1ccccc1,CID666105,0.0,,0.0,,,,,0.0,,,,,,,,,
CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1C(C)C,CID666104,,,,,0.0,,,,,,,,,,,,
CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2S/C(=N\c3ccc(C)cc3C)C(C(=O)NCC3CCCO3)=C2N)c1,CID4178664,,,,,,,,,,,,,,0.0,,,
CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,CID891811,0.0,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0
COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)o1,CID2695554,,,,,,0.0,0.0,,,,,,,,,,
CCCn1nc(C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O,CID2649344,,0.0,0.0,,,,,0.0,,,,,,0.0,,,
COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1,CID2364754,,,,,,,,,,,,,,,0.0,,
CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1,CID2478735,,,,,,,,,,0.0,0.0,0.0,,,,,
c1ccc2c(c1)nnn1c3ccccc3nc21,CID285054,,,,0.0,,,,,,,,0.0,,,,,
COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,CID3217526,,,,,,,,,,0.0,,,,,,,
C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1,CID660991,,0.0,,0.0,,,0.0,,,,,,,,,,
O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,CID660992,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0
O=C(N1CCCCC1)C12CC3CC(C1)CC(C(=O)N1CCCCC1)(C3)C2,CID660994,0.0,,,,,,0.0,,0.0,,,,0.0,,,,
Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1,CID660996,,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,
Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCC3,CID662178,,0.0,,,,,,,,,0.0,,,,,0.0,
CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,CID662173,,0.0,,,,,,0.0,0.0,,,,0.0,,,,0.0
COc1ccc(Nc2ccnc(Nc3ccc(OC)cc3)n2)cc1,CID850367,,,,,,,,,,,,,,,0.0,,
O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,CID2834396,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(OC)cc1,CID990688,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1ccc(OC)cc1,CID990689,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c2c1-c1ccc(OC)cc1,CID990685,,,,,,0.0,,,,,,,,,,,
CN1c2ccccc2C(C)(C)C12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2,CID4331873,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,CID1325905,,,,,,,,,,,0.0,,,,,,
O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,CID2945846,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,CID1048555,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)o1,CID3242018,,,,,,,,,,,0.0,,,,,,0.0
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1c(C)noc1C,CID2539711,,,0.0,,0.0,,0.0,,,,,,0.0,,,,
OC(CN1CCOCC1)CN1CCOCC1,CID81670,,,,,0.0,,,,,,,,,,,,
CC1=CC2=c3ccccc3=NC(c3c[nH]c4ccccc34)N2N1,CID5295070,,0.0,0.0,,,,0.0,,,,,,,,,,0.0
CC1=CC2=c3ccccc3=NC(c3ccco3)N2N1,CID5295074,,,,,,0.0,0.0,,,,,,,,,,
N=c1c2c(ncn1CCN1CCOCC1)Oc1c(ccc3ccccc13)C2c1ccccc1,CID4266456,,,,,,0.0,,,,0.0,,0.0,,,,,
CC(=O)Nc1sc2c(c1C(c1ccc(Cl)cc1)N1CCOCC1)CCCC2,CID5019822,,,,,,0.0,,,,,,,,,,,
Cc1nc(CNS(=O)(=O)c2ccc3ccccc3c2)cs1,CID5310471,,,,0.0,,,,,,,,,,,,,
O=C(Nc1nc2ccccc2[nH]1)C1CCCC1,CID2081312,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc2ccccc2[nH]1)C1CCC1,CID2081314,,,,,,,,,,,,,,0.0,,,
CC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2,CID649533,,,,,,,,0.0,,,0.0,,,,,,
O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCCCC1,CID752262,,,,,,,,0.0,,,,,,,0.0,,0.0
CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)c1ccco1)C1CC1,CID649530,0.0,,0.0,0.0,,,,,0.0,,,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccco2)cc1,CID1354634,,,,,,0.0,,,,,,,,,,,
CN(c1ccc(OCC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,CID2334814,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCCCC1)c1cnccn1,CID581021,,0.0,,0.0,,0.0,,0.0,,,,,0.0,,,,
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1,CID5108441,,0.0,,,,,,,,,,,,,,0.0,
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1,CID647597,,0.0,,0.0,,,,,,,0.0,,0.0,,,,
Cc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1,CID849264,,,,,,,,,,,,,,0.0,,,
CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1,CID647591,,,,,0.0,,,,0.0,,,,,,,,0.0
FC(F)(F)c1cccc(OCCOCCn2cncn2)c1,CID2199944,,,,0.0,0.0,,,,0.0,,,,,,,0.0,0.0
COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O,CID3239251,0.0,0.0,,0.0,,,,,,,,,,,,,
O=C(NCCOc1ccccc1)c1n[nH]c(=O)c2ccccc12,CID1811567,0.0,0.0,,0.0,,,,,,,,0.0,,,,,0.0
Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2,CID3239254,,,,,,,,,,,,,,,,0.0,0.0
CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1,CID3239257,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,,,,,0.0,0.0
O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nncn3n2)CC1,CID3239256,0.0,,,,,,,,,,,,,,,,
O=C1NCCCC2c3cc(O)c4ccccc4c3OC12N1CCCCC1,CID660144,0.0,,,,,,,1.0,,,,0.0,,,,,
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1,CID651264,0.0,,,,,,,,,,,,,,,0.0,
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1,CID651263,,,,,,,,,,,,,0.0,,,,
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,CID651260,,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,,,0.0,
CC(=O)OC1CC(n2ccc(NC(=O)c3ccccc3)nc2=O)OC1CO,CID3290093,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cnc(SC)nc1N1CCCC1,CID1484746,,,,,,,,,,,,,,,0.0,,
COc1ccccc1NC(=O)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,CID646889,,,,,,,,,,0.0,0.0,,,,,0.0,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCOCC1,CID646887,0.0,,,,,,,,,,,,,,,0.0,0.0
N#CC1=C(SCc2ccccc2Cl)NC(=O)C(C(N)=O)C1,CID646884,,,,0.0,,,,,,,,,,,,,0.0
CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C,CID646880,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0,0.0
O=C1NCCCC1C(=O)N/N=C/c1ccccc1,CID2857434,,,,,,,,,,,,0.0,,,,,
COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OCc2ccccc2)cc1,CID4663258,,,,,,0.0,,,,,,,,,,,
O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\Cc2ccccc2)N1Cc1ccccc1,CID2262683,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1,CID3222354,,,,,,,,,,,,0.0,,,,,
CCC12CN3CC(CC)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O,CID659454,,,,,,,,,,,,,,,,,0.0
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1,CID659450,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,,0.0
O=C(NC1CCCCCC1)c1c(O)n2c3c(cccc3c1=O)CCC2,CID659459,0.0,,,0.0,0.0,,0.0,,,,0.0,,,,,,0.0
O=C(NCc1cn2ccccc2n1)c1cccs1,CID5310064,,,,,,,,0.0,,,,,,,,,0.0
O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc2c(c1)OCO2,CID5310065,,,0.0,,,,,0.0,,,,,0.0,,,,
S=c1[nH]c2ncccc2o1,CID658727,,0.0,,,0.0,,,,,,,,,,,,
O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccncc1,CID650130,,,0.0,,,,,,,0.0,,,,,,,0.0
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1,CID650132,,0.0,0.0,,,0.0,,,0.0,0.0,0.0,,,,,0.0,0.0
O=C(c1ccccc1F)c1cn(CC(=O)N2CCCCC2)c2ccccc12,CID1251970,,,,,,,,,,,,0.0,,,,,
CN1C(=O)N(CN2CCCCC2)C2C1N(C)C(=O)N2CN1CCCCC1,CID566801,,,,,,,,0.0,,,,,,,,,0.0
CC1(C)CNC(=O)C=C(c2ccccc2)C1,CID2302977,,,,,,,0.0,,0.0,,0.0,0.0,,,,,
Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,CID2105272,0.0,,0.0,,0.0,,0.0,,,0.0,0.0,,,0.0,,,
CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12,CID3235699,,0.0,,0.0,,,,,,,,,0.0,,,,
COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC,CID2268273,,,,,,,,,,,,,,0.0,,,
Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C,CID3235695,,,,,0.0,,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1,CID3235694,,,0.0,,,,,,,,,,,,,,
O=S(=O)(NCc1ccccn1)c1cccc2nsnc12,CID3235697,0.0,0.0,,,,,,,,,,,,,,,
O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,CID3235696,,,,,,,0.0,,0.0,,0.0,,,,,0.0,
Cc1nc2ccccc2c(=O)n1-n1cnnc1,CID3235693,,0.0,,,,,0.0,0.0,,,,0.0,0.0,,,,
CC(=O)N1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1,CID3387141,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,CID1517107,,,0.0,,,,,0.0,,0.0,,,0.0,,,,
O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1,CID829587,0.0,,0.0,0.0,,0.0,,,,,,0.0,,,,,
Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1,CID2948303,,,,,,,,,,0.0,,,,,,,
CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1,CID1104521,,,,,,,,,,,,0.0,,,,,
O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2102778,,,,,0.0,,,,,,,,,,,,
Cc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1,CID2190013,,,,,,,,,,,,0.0,,,,,
CSCC(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1,CID16187332,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2ccc(NC(C)=O)cc2)C1,CID16187337,,,,,,,,,,,,,,0.0,,,
c1ccc2c(c1)nc(NCCN1CCOCC1)c1nncn12,CID5309921,,,0.0,,,,,0.0,,,,,,,,,
CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2ccccc2c1,CID2236888,,,,,,,,,,0.0,,,,,,,
CCOc1ccccc1CNC(=O)c1cc2occc2n1C,CID5309927,,,0.0,,,,,,,,,,,,0.0,,
Cn1c(C(=O)NCc2cccs2)cc2c(=O)n(C)c3ccccc3c21,CID5309928,,,,,,0.0,,,,,,,,,,,
COc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,CID4058988,,,,,,0.0,,,,,,,,,,,
Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,CID1253200,,0.0,,,,,,,,,,,,,0.0,,0.0
C/C(NCCc1ccccc1)=C1/C(=O)CSC1=O,CID788510,,,,,0.0,,,,,,0.0,,,,,,
N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1,CID663432,0.0,,0.0,0.0,,,,,,,,,,,,,
COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccc(F)cc2)cc1,CID646050,,,,0.0,,,,,,,,,,,,,
CCOc1ccccc1N(C(=O)Cn1nnnc1-c1ccc(C)o1)C(CC)C(=O)NC(C)(C)C,CID646053,0.0,,,,,,,,0.0,,,0.0,,,,,
CC(C)NC(=O)Cn1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1,CID646056,,0.0,,0.0,,,,,,0.0,,0.0,,,,,
COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1,CID646059,,,,,0.0,,,,0.0,0.0,0.0,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C(=O)N3CCN(C)CC3)C(C)C)CC2)cc1,CID663439,,,,0.0,0.0,,,0.0,,0.0,,,,,,,
Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1,CID844983,,0.0,,,,,,0.0,,0.0,,,0.0,0.0,,0.0,
N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCCCC1,CID942996,,,,,,,,,,0.0,,0.0,,,,,
CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12,CID1153704,,,,,,,,,,0.0,,,,,,,
c1ccc(COn2c(-c3ccccc3)nc3c2CCc2nonc2-3)cc1,CID657446,0.0,0.0,,,,,,,,,0.0,,,,,,
CC1(C)N(O)C2CCCCC2N1O,CID657447,,,,,,,,,,0.0,,,,,,,
N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1cccnc1,CID657440,,0.0,,,,,0.0,,,,,0.0,,,,,
O=C(COC(=O)c1cccc2ccccc12)Nc1cccnc1Cl,CID2437942,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,CID3241540,,,,,,,,,,0.0,,,,,,,
COc1ccc(-c2oc(/N=C/N3CCOCC3)c(C#N)c2-c2ccc(OC)cc2)cc1,CID1339686,,,0.0,,,,,,0.0,,0.0,0.0,0.0,,,,
CCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12,CID659841,,,0.0,,,,,,,,0.0,,,,,0.0,0.0
COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1csnn1,CID1467634,,,,,,,,,0.0,,0.0,,,,,,
CC(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,CID2939362,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1,CID785602,,,,,,,,,,,,,,,0.0,,
O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccco2)cc1,CID682570,0.0,,0.0,,,,,,,,,,0.0,0.0,0.0,,
CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1,CID5308862,0.0,0.0,,,,,,,0.0,,,,,,,,
Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1,CID2587324,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,0.0,
O=C(c1ccco1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,CID1074744,,,,,,,,,0.0,0.0,,,,,,,
O=C1CC(CCC(=O)NC2CC2)c2ccccc2N1,CID3243350,,0.0,,,,0.0,,,,,,,,,,,0.0
O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1,CID2562162,,,,0.0,,,,0.0,0.0,,,0.0,,,,0.0,
Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1,CID153568,,,,,,,,,,0.0,,0.0,,,0.0,,
CCN1C(=O)CS/C1=N\C1C2CC3CC(C2)CC1C3,CID1375770,,,,,0.0,,,,,,,0.0,0.0,,,,
CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,CID3245619,,,,,,0.0,0.0,0.0,,,0.0,,,,,0.0,
CC1=NOC2(C1)/C(=N/O)CCC/C2=N\O,CID382420,,,,0.0,,0.0,,0.0,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,CID3245611,0.0,,,,0.0,,,,,,,,0.0,,,,
Cc1c(C(=O)NC2CC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,CID3245616,,,,,0.0,,,,,,,,,,,,
CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C#N,CID1129725,,,,,,,,,,,,,,0.0,,,
CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1,CID3243833,,0.0,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1,CID1547963,0.0,0.0,,,,0.0,,,,,,,,,,,
COC(=O)c1sc2cnccc2c1N,CID2764765,,,0.0,,0.0,,,,,,,,,,,,
c1ccc(-c2ccc(-n3ccnc3)cc2)cc1,CID677923,0.0,,,,,,,,,,0.0,,0.0,,,0.0,
CCOc1ccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1,CID5968610,,,,,,,,,,0.0,,,,,,,
O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1cccs1,CID1433005,,,,,,,,,,0.0,0.0,,,,,,
COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1,CID993869,0.0,,,,0.0,,,,,,,,,,,,
Cc1c(Cl)cn2c(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)nc2c1Cl,CID2461309,,,,,,,,,,,,,,,0.0,,
Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SC(C)C3)s1,CID5003144,,,,,0.0,,0.0,,,,,,,,,,
CC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2,CID724225,,,,0.0,,,0.0,,,,,,,,,,
Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc2c(c1)OCO2,CID2329165,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O,CID2395074,,,,,,,,,,,,,,,0.0,,
CC(C)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1,CID5307929,,,,0.0,,,,,,,,,,,,,
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1,CID5307928,,,0.0,,,,,0.0,,,,,,,,,
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(N3CCCCC3)CC2)CC1,CID5307925,,,,,,,0.0,,,,,,,0.0,,0.0,
CCN(CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1cccc(C)c1,CID5307924,,,,,,,,,,,,,,,,,0.0
CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1,CID5307923,,,,,,,0.0,,,,,,,,0.0,,
O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,CID5307922,,0.0,,,,,,,,,,,,,0.0,,
COc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,CID645561,,,,,0.0,,,,,,0.0,,0.0,,,,
O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID645563,,,,,0.0,,,,,,,,,0.0,0.0,,0.0
C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1,CID645566,,0.0,,,0.0,,,,,,0.0,,,,,0.0,
O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl,CID2295436,,,,,,,,,,,,,,,0.0,,
O=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1,CID3131255,0.0,,,,,,0.0,,,,,,,,,0.0,0.0
O=C(NCc1cccs1)c1noc2c1CCCC2,CID3241096,,0.0,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0
COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2cccs2)cc1,CID2363992,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1CCCO1,CID2943135,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(Cc2ccccc2)CC1,CID2279282,0.0,,,,,,,0.0,,0.0,,,0.0,,,,0.0
O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,CID1002592,,,0.0,,,0.0,,0.0,0.0,0.0,,,,,,,
COc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1,CID3241093,0.0,,,,,,,0.0,0.0,,,0.0,,,,,
CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1,CID3240772,,0.0,0.0,,,,,,,,,,,,,,
CCN(CC)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,CID3240774,,,0.0,0.0,,,,0.0,,0.0,0.0,,,,,,
NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)C2CCCCC2)cc1,CID3235883,,,,,,,,,,,,0.0,,,,,
Cc1cc(-n2c(SCC(=O)NCc3cccs3)nc3nnc(C)c-3c2N)ccc1Cl,CID3235887,,,,,0.0,,,,,,0.0,,,,,,
COc1cccc(CC2(CO)CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1,CID16188501,,,,,,,,,,,,,,,0.0,,
O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1,CID2105830,,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=NNc2ccccc2C(=O)O)c2ccc(OC)cc2)cc1,CID2836811,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNc2ncnc3[nH]ncc23)cc1OC,CID2421508,,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,
CN(CCc1ccccn1)c1ncnc2[nH]ncc12,CID2421505,,0.0,,,,,,,,,,0.0,0.0,,,,
C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S,CID5736540,,,,,,,,,,,,,,,0.0,,
c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1,CID752713,,,0.0,,,,,0.0,,,,,,,,,
Cc1ccccc1-c1nc2ccccc2c(=O)n1N/C=C1\C=Nc2ccccc21,CID5343357,,,,,,0.0,,,,,,,,,,,
CCC1=NN(C(=O)c2cccnc2)C(O)(c2ccccc2)C1,CID2883985,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)Cc2cccs2)CC1,CID670001,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)c2cncc(Br)c2)n(-c2ccccn2)n1,CID2999617,,,,,,,0.0,,,,,,,,,,0.0
O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,CID2939254,,,,,0.0,,0.0,,0.0,0.0,,,0.0,,,,
O=C1C=Cc2ccccc2/C1=C/Nc1ccc(N2CCOCC2)cc1,CID6537751,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cccnc1,CID3237075,0.0,0.0,0.0,0.0,,,0.0,,,,0.0,,,,,,0.0
Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1,CID2297467,,,,,,0.0,,,,,0.0,,,,,,
COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1nc(C)cc1C,CID1090945,,0.0,,,0.0,,,,,,,,0.0,0.0,,0.0,0.0
O=C(O)c1cccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)c1,CID4144691,,,,,,,,,,,,,,0.0,,,
COc1ccc(CN/C=C2\CCCCC2=O)cc1,CID890248,,,0.0,,,,0.0,,,0.0,,0.0,,,,,
Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12,CID2398303,,,,,,,,,,0.0,,0.0,,0.0,,,
Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ncccn12,CID4193839,,,,,,,,,,,,,,,0.0,,
O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccc1,CID6619116,,,,,,,,,,,,0.0,,0.0,,,
COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1,CID3688611,,,,,,,,,,,,,,0.0,,,
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1,CID2960085,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,0.0,
CC(NC(=O)COc1ccccc1)C1COc2ccccc2O1,CID2901731,,,,,,,,,,,,,,,,,0.0
O=C(NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl,CID659583,0.0,,,,,,0.0,,0.0,0.0,,,,,,,
O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,CID1504007,,,,,0.0,,0.0,,,0.0,0.0,,,,,,0.0
c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)cc1,CID1504001,,,,,,,,,,,,,,0.0,,,
COc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC,CID2098390,,,,,,,,,0.0,,0.0,,,,,,
Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)no1,CID2622821,0.0,,,,,,,,,,,,0.0,,,,
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,CID2885971,,,,,,0.0,,,,,,,,,,,
Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)s1,CID2507500,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2ccccc2n1,CID7151300,,,,,,,,,,,,,,,0.0,,
Cc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)c1,CID1957187,,,,,,,,,,,,,,0.0,,,
CC12CCC(C(=O)N3CCc4ccccc43)(CC1=O)C2(C)C,CID2946417,,0.0,0.0,,,,,0.0,,,0.0,,0.0,,,,
CC1(C)Cc2c(sc(/N=C/N3CCOCC3)c2C#N)C(C)(C)N1,CID742378,,,,,,,0.0,,,,,,0.0,,,,
Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1,CID1251486,,,,,,,0.0,,,0.0,,,,,,0.0,
Nc1nc(N)nc(-c2ccccn2)n1,CID212817,,,,0.0,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1,CID2964486,,,,0.0,,,,0.0,,0.0,,,,,,,
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1,CID2969061,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,,0.0
O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2,CID2969065,,,,0.0,0.0,,,,0.0,,,0.0,,,,0.0,
CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccco3)nc2c1,CID2373968,,,0.0,,0.0,,,,0.0,0.0,,,,,,,
O=C(NC1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,CID757634,,,,,,,,,,,,,,0.0,,,
O=C1NC(=S)SC1=C1CCCC1,CID2844976,,,,,,0.0,,,,,0.0,,,,,,
COC(=O)c1ccccc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,CID649876,,,0.0,,,,,,,0.0,0.0,,,,,,
Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,CID649875,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,,,
O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3,CID2982778,,,0.0,0.0,,,,,,,0.0,,,,,,
O=C(NCc1ccncc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,CID1444961,,,,,,,,,,,0.0,,,,,,
Cn1c(NNC(=O)C2CCCCC2)cc(=O)n(C)c1=O,CID2145298,,,,,,,,,,,,,,,0.0,,
O=c1c2c(n3nnnc3n1-c1ccccc1)-c1ccccc1CC21CCCC1,CID656228,,,,0.0,,,,,,,,,,,,,
Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C,CID2388843,0.0,0.0,0.0,0.0,,,,,,,0.0,0.0,,,0.0,,
CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2,CID3236266,,,,,,,,0.0,,0.0,,,,,,,0.0
O=C(NCc1ccco1)c1ccc2ccccc2c1,CID692689,,,0.0,,,,0.0,0.0,0.0,,,,,,,0.0,
O=C(c1cc(Sc2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccn2)CC1,CID4576746,,,,,,,,,,,,,,0.0,,,
CC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-],CID2269031,0.0,0.0,0.0,,,,,,,,,,,0.0,,0.0,
COc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C2CSC(=O)C2)c1,CID646529,,,0.0,,,,0.0,,,,,,,,,,
O=C(/N=C(\NO)c1ccccc1)Nc1ccc(Cl)cc1,CID5905251,,,,0.0,,,,,,,,,,,,,
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2ncccc2c1,CID930454,,,,,,,,,0.0,,,,,0.0,,,
C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1,CID2998314,,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,0.0,,,,0.0
CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1,CID4877253,,,,,,,,,,,,,,,0.0,,
CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1,CID2998316,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,
CCOc1ccc(NC(=O)CN(C)CC(=O)NC2CCCc3ccccc32)cc1OCC,CID2998311,,,,0.0,,,,,0.0,,,,,,,,0.0
Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2998310,,,,,0.0,,,,,,,,,,,,0.0
Nc1cc(=O)nc(SCC(=O)NCC2CCCO2)[nH]1,CID2998313,0.0,,,0.0,,,,,,0.0,,,,,,,
CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1,CID2998312,,,0.0,,,,,,,0.0,,,,,,0.0,0.0
O=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)n2ccsc2n1,CID2366808,,,,,0.0,,,,,,,,,,0.0,,
COc1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1OC,CID2998319,0.0,,,0.0,,,,,,,0.0,,,,,,
CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C,CID2998318,,,,,,,0.0,,,,0.0,0.0,,,,,0.0
CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1,CID665882,,,0.0,0.0,0.0,,0.0,,,,,0.0,0.0,0.0,,,
CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1Cl,CID1363234,,,,,,0.0,,,,,,,,,,,
N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2,CID644969,,,,,,,0.0,0.0,,,,0.0,,,,,
CCn1cc(C(=O)NC2CC3CCC2C3)c(=O)c2ccc(C)nc21,CID644967,,,,,0.0,0.0,,,,0.0,,,,,,,
Cc1cc(C2C(=O)C(C(=O)c3ccc(Cl)cc3)C(=O)CC2(C)C)on1,CID644965,,,,,,,0.0,,,,,,0.0,,,0.0,
O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1,CID644964,0.0,0.0,,0.0,,,,,,,,0.0,,,,,
Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1,CID644962,,,,,0.0,0.0,0.0,,,,,,,,,,0.0
O=C(COc1ccccc1F)Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1,CID2274178,,,,,,0.0,,,,,,,,,,,
O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,CID1203225,0.0,,,,,,,,0.0,,,,,,,,0.0
CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC1,CID5159928,,,,0.0,,,,,,,,,,,,,
Nc1nonc1C(=O)NC(c1ccccc1)c1ccccc1,CID1253418,,0.0,,,,,,,,,,,,,,0.0,
O=C(C1CCN(Cc2ccccc2)CC1)N1CCCC1,CID883949,0.0,,,,,,0.0,,,,,,,,,,
COc1cccc(CN2C(=O)Nc3ccccc3C(=O)N2C(C)(C)C)c1,CID3762378,,,,,,,,,,0.0,,,,,,,
CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1,CID2998252,,0.0,,,0.0,,,,0.0,0.0,0.0,,,,,0.0,0.0
CCCSc1nnc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)s1,CID1773030,,,,,0.0,,0.0,,,,,0.0,,,,,
Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12,CID2999043,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12,CID2999047,,,0.0,,,,,,,,,,,,,,0.0
O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,CID1314349,,,,,0.0,,,,,0.0,,0.0,,,,0.0,
CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1,CID2091725,0.0,,,0.0,,,,,,,,,,,,0.0,
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1OC,CID2998258,,,,,,,,,,,,,,,,,0.0
O=C(NNC(=O)c1cccnc1)Nc1ccccc1,CID835283,,,,,,,,,,,,,,0.0,0.0,,
CC(=O)/N=c1\cccc2n(O)c(C)c(C)[n+]([O-])c1-2,CID659399,,,0.0,,,,0.0,,0.0,,,,,,,,
Cn1c(=O)c2nnn(/N=C(\c3ccccc3)C3CC3)c2n(C)c1=O,CID659392,,0.0,,,,,,,,,,,,,,,
Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID659393,,,,0.0,,,0.0,0.0,0.0,,,,,,,,
CC1(C)CC2(CCCN3C(=O)CSC32)CCS1,CID659390,,,,,,,0.0,,,,,,,,,,
COc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC,CID1250940,0.0,,0.0,,,,,,,,,,,,,,
O=c1oc2ccccc2n1Cn1c(=O)oc2ccccc21,CID649090,,,0.0,,,,0.0,,,,,,,,,,
Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12,CID651145,,,0.0,,,,0.0,,,,,0.0,0.0,,,,0.0
CN(C(=O)C1CCOC1)c1nnc(C2CCOC2)s1,CID651149,,,,,,,0.0,,0.0,,,,,,,,
c1cncc(-c2nc(-c3ccco3)cs2)c1,CID2347622,,,,0.0,,,,,,,,,,,,,
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,CID3512,,0.0,,,,,,,,,,,,,,,
CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,CID3323427,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1,CID1177949,,,,,,,,,0.0,,,,,0.0,0.0,,
CS(=O)(=O)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1,CID652610,,,,,,,,,,,0.0,,,,,,
c1coc(-c2nnc(-c3cccs3)o2)c1,CID652614,,0.0,,,,,,,,,0.0,,,,0.0,,
Cc1ccsc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1,CID652619,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1,CID2224644,,,,,,0.0,,,,,,,,,,,
O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)s1,CID879377,,,,,,0.0,,,,,,,,,,,
Cc1cc(N2CCOCC2)nc(NCc2ccccc2)n1,CID721057,,0.0,0.0,,,0.0,0.0,,,,,,,,,,
O=C(O)/C=C1\NC(=O)c2ccccc21,CID793219,,,,,,,,,,,,,,,,0.0,0.0
O=C(c1cccnc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,CID2967428,,,,,,,,,0.0,,,,,,,,
O=C(NCc1ccccn1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,CID16193737,,,,,,,,,,,,,,,0.0,,
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1,CID2223185,,,0.0,,0.0,,,,,0.0,,,,,,,
O=C(Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1)N1CCOCC1,CID1296610,,0.0,,,,,,,,0.0,0.0,,,,,,
Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C,CID2539668,,0.0,,,,,,,,,,,,0.0,,0.0,0.0
CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1,CID1296616,,,,,,,,,,,,,,0.0,,,
CCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1,CID3130273,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1,CID2055740,,,,,,,,,,,0.0,0.0,,,,,
CN(CC(O)COCc1cccs1)C1CCCCC1,CID2999457,,,,0.0,0.0,,,,,,,,0.0,,,,
CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,CID4245575,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2)CS3)n1,CID887538,,0.0,,,0.0,,,,,,,,,,0.0,0.0,
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,CID2951536,,,,,0.0,,,,,,,,,,,,
O=C(O)c1cccc(N2CCCCS2(=O)=O)c1,CID645890,,,,,,,,,0.0,,,,,,,,0.0
O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1,CID645898,0.0,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,,,,0.0
COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1,CID698020,,,0.0,0.0,,,,,,,,0.0,,0.0,,,
CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1,CID1838806,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccccc1Cn1ccc(NC(=O)c2onc(C)c2Cl)n1,CID5308958,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
O=C(NC1CCCCCC1)c1nnc(Cc2ccc(Cl)cc2)o1,CID5308953,0.0,0.0,,,,,,,,,,,,,,0.0,
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,CID3185137,,,,,,,,,,,,,,,0.0,,
Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C,CID2090896,,,0.0,,0.0,,,,,0.0,0.0,,,,,0.0,
CCc1[nH]nc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)c1C,CID16189501,,,,,,,,,,,,,,,0.0,,
CC(C)Oc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1,CID2901371,,,,0.0,0.0,,,,,,,,,,,,0.0
CC(C)CNC(=O)c1noc2c1CCCC2,CID5307938,,0.0,,,,,,,,,,,,,,0.0,
COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1,CID2108058,,0.0,0.0,,0.0,,,,,0.0,0.0,,,,,0.0,0.0
Cn1cc(Br)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1,CID844286,,,,,,,,,0.0,,,0.0,,,0.0,,
COc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC,CID2354752,,,,,,,,,,,,,,0.0,,,
COc1ccc2nc(N/C=C3\C(=O)N(c4ccc(C)cc4)N=C3C)sc2c1,CID5439911,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1,CID5708012,,,,,,0.0,,,,,,,,,,,
O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccco1,CID2125846,0.0,,0.0,0.0,,,,,,0.0,0.0,,,,,,0.0
O=C1N2CN(C(c3ccccc3)c3ccccc3)CN=C2SC1(CO)CO,CID1367581,,,,,0.0,,,0.0,,,0.0,,,,,,
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1,CID748233,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1Cc1ccc2c(c1)OCO2,CID2548306,,,,,0.0,,,,,,,,,,,,
CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O,CID2548302,,0.0,,,0.0,,,,,,0.0,,,,,0.0,
CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1,CID651976,,0.0,,,,,,,,,0.0,,0.0,,,0.0,
COCCSc1nnc(-c2cnccn2)o1,CID651978,,0.0,,,,,,,,,,,0.0,,,,0.0
CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)N2CCOCC2)C1=O,CID651979,,,0.0,,,,0.0,,0.0,,,,,,,,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C,CID2056473,,,0.0,0.0,,,,,,,,,,,,0.0,
Cn1cnnc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O,CID2978954,,,,,,,,,,,,,,,0.0,,
Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1,CID3243760,,0.0,,,,,,0.0,,,,,,,,,
CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,CID3243763,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,
O=C(C1=CC(C2CCCCC2)CC(OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,CID16195732,,,,,,,,,,,,,,,0.0,,
c1ccc(COc2cccc(CNn3cnnc3)c2)cc1,CID755964,0.0,0.0,,,,,,,,,,0.0,,,,,
O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCCc1ccccc1,CID2569169,,,,,,,,,,,,,,0.0,0.0,,
CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(Br)cc1,CID2218361,,,,,,,,,,,,0.0,,,,,
O=C(NNc1ccccn1)c1ccc(Cl)nc1,CID901082,,,,,,,,,,,,,,,0.0,,
O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1080628,,,,,,,,,0.0,,,,,,,,0.0
O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,CID1080629,,,,,,0.0,,,,,,,,0.0,,,
CCCCn1c(N)c(N(CC)C(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,CID2542309,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1,CID3241727,,,,,,,0.0,,,0.0,,,,,,,
O=C1c2ccccc2C(=O)N1CC(O)Cn1nnc2ccccc21,CID3237383,,,,,,,,0.0,,,,,,0.0,,,
COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cccs1)N(C)C2=O,CID3241722,,,,0.0,0.0,,,0.0,,,,,,,,0.0,
Cc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21,CID3932660,,,,,,,,,,0.0,,,,,,,
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccco1,CID2829699,,,,,,,,,,,,,,,,,0.0
CSc1nc(C)c(Oc2ccccc2)c(=O)n1C,CID742825,,,,,,,0.0,,,0.0,,,,,,,0.0
CN1CCN(C(=O)C2CCCCC2C(=O)O)CC1,CID306753,,0.0,,,,0.0,,0.0,,0.0,,,,,,,0.0
Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cn1,CID2108800,,0.0,,,,,,0.0,,0.0,,,,,,,
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1,CID2122148,,,0.0,,,,,,,0.0,0.0,,,,,,
C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1,CID10309,0.0,,0.0,,,,,,,,,,0.0,,0.0,,
c1ccc2c(c1)ncn2CCn1cnc2ccccc21,CID639431,,0.0,0.0,,,,,0.0,0.0,,,,,0.0,,,
O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CID1329592,,,,,,,,,,,0.0,,,0.0,,,
O=C(NCCc1ccccc1)c1n[nH]c2ccccc12,CID1505880,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCOCC3)cc2)n(C)c1=O,CID4102461,,,,,,,,,,0.0,0.0,,,,,,
CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,CID2896965,,0.0,0.0,,,,,,,0.0,0.0,,,,,,
Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1,CID3235929,,,,,,,,,,,,,,,,,0.0
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2cccnc12,CID3235925,,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,0.0
CCC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,CID3235922,,,,0.0,,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0
O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1,CID3235920,0.0,,0.0,,,,0.0,0.0,,,,,,,,0.0,0.0
Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,CID2960374,,,,0.0,,,,,,,,,,,,,0.0
CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,CID3148960,,,,,,,,0.0,,,,0.0,,,,0.0,0.0
Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1,CID2093398,0.0,,,,0.0,0.0,0.0,0.0,,,,0.0,,,,,
Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,CID2375468,,,,,,,,,,,,,,,0.0,,
Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O,CID2363815,,0.0,0.0,,0.0,,,,0.0,,,,,,,,
O=C1CCCC2=C1C1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2,CID2882875,,,,,,,,,,0.0,,,,,,,
Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C,CID2928818,,,,,,,,,0.0,,,,,,,,
CC1CC(C)(C)NC(=S)S1,CID658116,,,,,,,0.0,,,,,,,,,,
CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,CID3226852,,,,,,,,,,,0.0,,,,,,
Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O,CID2081748,,,,,0.0,,,,0.0,,,,,,,,0.0
O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,CID4591220,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC,CID2998803,,,0.0,,,0.0,,,,,,,,,0.0,,
Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,CID1528138,,,,,,0.0,,,,,,0.0,,,0.0,,
Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c(=O)n(-c2ccccc2)n1C,CID1042563,,,,,,0.0,,,,,,,,,,,
N#Cc1c(N/C=C2/C=CC(=O)C([N+](=O)[O-])=C2)sc2c1CCCC2,CID6515900,,,,,,,,,,,,,,0.0,,,
COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,CID3868449,0.0,,,,,,,0.0,,,,,,,,,
CN(C)C(=O)N1CCN(C(=O)c2ccco2)CC1,CID711270,,,,,,,,,,,,,0.0,,,,
COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1,CID935408,0.0,,0.0,,,,0.0,0.0,,,,,,,,,
CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,CID3213937,,,,,,0.0,,,,,,,,,,,
O=C(OCn1cncn1)c1ccc(Cl)cc1Cl,CID645498,0.0,,,,,,,,,,,,0.0,,,,
O=C(O)c1cc(N/N=C/c2ccc(OCc3ccccc3)cc2)ccc1Cl,CID4055049,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1,CID2827888,0.0,,,,,,,,,,,,,,,,0.0
CN1CCc2ccccc2C1C1CCNCC1,CID662997,0.0,,,,,0.0,,0.0,,0.0,,,,,,,
O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccco1,CID666563,0.0,,,0.0,,0.0,,0.0,,,,0.0,0.0,,0.0,,
O=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1,CID2858509,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,CID666568,0.0,0.0,0.0,,0.0,,,,,,0.0,,0.0,,,,
Cc1cc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)ccc1Br,CID2695586,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2c(=O)nc(SCC(=O)N3CCOCC3)[nH]c2n1,CID5399007,,,,,,,,,,,,,,,0.0,,
Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1,CID3991362,,,,,,,,,,,,,,,0.0,,
CN(Cc1ccc(OCC(O)CN2CCCCC2)cc1)Cc1ccnc2ccccc12,CID16187547,,,,,,,,,,,,,,0.0,,,
CC1(C)Cc2c(ccc3ccccc23)/C(=C/C#N)N1,CID5291680,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1,CID11958513,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccs1)c1cnc2sccn2c1=O,CID4121298,0.0,,,,0.0,,,,,,,,,,,,
CN1C(=S)SC(N(O)C=C2C=CC(=O)C=C2)C1(C)C,CID3813977,,,,,,,,,,,,,,,0.0,,
O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NC1CCCCCC1,CID2456605,,,,,,0.0,,,,,,,,,,,
O=C(O)C1CC(=O)N(Cc2cccnc2)C1,CID652923,,,,,,,,0.0,,0.0,0.0,,,,,,
COCCNC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,CID652929,,,0.0,,,,0.0,,,,,,0.0,,,,
O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2,CID3129671,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ncn[nH]1,CID654181,,,0.0,0.0,,,0.0,0.0,,,,,,,0.0,,
O=C1N(CCCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,CID654189,,,0.0,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1,CID2106152,,,,,,0.0,0.0,,0.0,0.0,,,,,,,
O=C(Cn1cnc2ccccc2c1=O)NCc1cccs1,CID2403984,,,,,,,,,,,,,,,0.0,,
COc1ccc(OCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)cc1,CID4919452,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)CCC(C(=O)n1nnc2ccccc21)N1C(=O)c2ccccc2C1=O,CID661758,,,,,,,,,,,,,,,,,0.0
COc1cc(C2Nn3c(nnc3-c3ccccc3OC)S2)ccc1O,CID2747813,,,,,,,,,,,0.0,,,,,,
Cc1ccc2cccc(Oc3ncnc4sc(C)c(C)c34)c2n1,CID675505,,,,,,,,,,,,,,0.0,,,
COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1C)=N2,CID3849624,,,,,,,,,,,,,,0.0,,,
Cc1cc(S(=O)(=O)NCc2cccnc2)ccc1-n1cnnn1,CID649931,,0.0,,,0.0,,,,,,,,0.0,,,,
O=C(NNC(=O)c1cccnc1)NC1CCCCC1,CID790261,,,,,,,,,,,,,,0.0,0.0,,
CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCn3c(C)ccc3C)CC2)s1,CID663806,,,,0.0,,,,0.0,,,0.0,,,,,0.0,0.0
O=C(CCC(=O)NC1CC1)Nc1nnc(C2CCCCC2)s1,CID663805,,0.0,,0.0,,0.0,,,,,0.0,,,,,0.0,
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccco2)cc1OC,CID2358042,,0.0,,,0.0,,,,,,,,,,,,
COc1ccc(CNC(=O)C(c2ccc(C)cc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1,CID3201538,,,,,,0.0,,,,,,,,,,,
CNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,CID2870842,,,,,,,,,,,,,,0.0,,,
c1ccc(CCc2ccccc2-c2nc(-c3cccnc3)no2)cc1,CID1255330,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,,,
Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1,CID893961,,0.0,,0.0,,,,,,,,0.0,,,,,
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc21,CID2060301,0.0,,0.0,,0.0,,0.0,,,,,,,,,0.0,
O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1,CID4376343,,,,,,,,,,,,,,0.0,,,
O=c1nc2n(c3ccccc13)Cc1ccccc1-2,CID928734,,,,,,,0.0,,,,,,,,,,
COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,CID2982769,,,,,0.0,,,,,,,,,,,,0.0
O=NC1=C(NO)CC2(C/C1=N\O)OCCO2,CID611392,,,,0.0,,,0.0,,,,,,,,,,
COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,CID12006019,,,,,,,,,,,,,,,0.0,,
CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1,CID2481272,,0.0,,,,,0.0,,,,,0.0,,,,0.0,0.0
Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1,CID3239091,0.0,0.0,,,,,,,0.0,,,,,,,0.0,
CCOC(=O)c1sc2nc(C)n(CC(=O)NCc3ccco3)c(=O)c2c1C,CID3239097,,,,,,,,,0.0,,,,,,,0.0,
CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,CID3239096,,,0.0,,0.0,,,,0.0,,,,,,0.0,,
CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,CID3239095,,,,,,,,0.0,,,,,0.0,,,0.0,0.0
Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C,CID648646,,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,0.0
c1cncc(-c2nnc(-c3ccco3)o2)c1,CID648644,,,,,,,,0.0,,0.0,,,,,,,
COc1ccccc1/C=C1/SC(=S)N(CNc2ccc(C)c(Cl)c2)C1=O,CID5341586,,,,,,0.0,,,,,,,,,,,
COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1,CID653849,,,,,0.0,,,,0.0,,,,,,,,
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)n1,CID653840,0.0,,,0.0,,0.0,,0.0,,,0.0,,,,0.0,,
O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1,CID653843,,0.0,,,,,,0.0,,,,0.0,,0.0,,0.0,0.0
O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCc2ccccc21,CID1265745,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,,
O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2,CID970506,,,,0.0,0.0,,,0.0,,,,,,,,,
OCC1CCCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)C1,CID4876697,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1)c(C(=O)NN/C=C1/C=CC(=O)C(O)=C1)c(C)n2C,CID12005546,,,,,,,,,,,,,,,0.0,,
O=C(c1noc2c1CCCC2)N1CCN(Cc2ccccc2)CC1,CID3238948,0.0,0.0,,,,,0.0,,,,0.0,,,,0.0,,
O=C1N(CN2CCOCC2)c2ccccc2C1(O)c1c[nH]c2ccccc12,CID666975,0.0,,,,,,,0.0,,,,,0.0,,0.0,0.0,
c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,CID3238941,,0.0,,,,,,0.0,,,,,,,,,
N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O,CID979025,,,,,,,,,,,,0.0,,,,,
CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,CID3243812,,0.0,,0.0,,,,,,,,,,,,0.0,
Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccs1,CID3243813,0.0,,,,0.0,,,,,,,,,,,,
O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1,CID3243810,,,,,,,0.0,,0.0,,,,,,,0.0,
O=C(c1cc(-c2ccco2)on1)N1CCOCC1,CID3239637,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID3239635,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,,,
O=C(Cn1cccc1)NC1CCCCCC1,CID3239634,,,,0.0,,,,,,0.0,,,,,,,
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1,CID3239632,,,0.0,,,,,,0.0,0.0,,,,,,,
COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12,CID707716,,,,,,,,,0.0,0.0,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1ccncc1,CID756817,,,,,,,,,,0.0,0.0,,,,,,
CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1,CID1072880,,,,,,,,,,,,,0.0,,,,
Cc1ccc2nc(C3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1,CID649111,0.0,,0.0,,,,,,0.0,,,,0.0,,,,0.0
O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID649110,,,,,,,,,,,,0.0,,,,,0.0
Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1,CID649113,,0.0,0.0,,,,,,,,,,,,,,
OC1(c2cccc(C(F)(F)F)c2)CCN(c2ccc(-c3ccccc3)nn2)CC1,CID649115,,,,,0.0,,,,,,,,,,,,0.0
CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)NC2CCCCC2)C1=O,CID649117,,,,,,,0.0,,,,,0.0,,,,,0.0
COc1ccc(NC(=O)CN2C3CCC2CC(O)(c2cccnc2)C3)cc1OC,CID649118,0.0,,0.0,,,,,,,,0.0,,,,0.0,0.0,
O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1,CID2972795,,,,,,,,,,,,0.0,,,,0.0,
Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1=O,CID2117250,,,,,,,,,,,,,,,,0.0,0.0
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)cc1,CID1332381,,,,,,,,,,,,,,0.0,,,
COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1,CID2497201,0.0,0.0,,,,,,,,,,,,,,,0.0
Cc1oc2cc3c(C(=O)N4CCCCC4)c(C)oc3cc2c1C(=O)N1CCCCC1,CID655443,0.0,,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,
COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21,CID655444,,,0.0,0.0,0.0,,,0.0,,,0.0,0.0,0.0,,,,
Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O,CID772058,,,,,,,,,,,,,,,0.0,,
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NC1CC1,CID3242864,,,,,,,,0.0,,,,,,,,,
COCCn1c(=O)[nH]c2cc(C(=O)NC3CCCCCC3)ccc2c1=O,CID5310408,,0.0,,,,,,0.0,,,,,,,,,
CC(NC(=O)C1CC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,CID5310409,,,,0.0,,,,,,,,,0.0,,,,
O=C(/C=C/c1cccc2ccccc12)NCCC1=CCCCC1,CID1337150,,,,,,0.0,,,,,,,,,,,
COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccco2)cc1,CID3237859,,,,,0.0,,,,,,0.0,,,,,,
COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S,CID3237855,,0.0,,,0.0,,0.0,,,,,0.0,,,,0.0,0.0
CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccc3)CC1)cn2C,CID3237857,,,,,,,,,,,,,,,,0.0,0.0
COc1cccc(N2C(SCC(=O)N3CCOCC3)=NN/C2=C2\C=Nc3ccccc32)c1,CID5310403,,,0.0,,,,,,,,,,0.0,,,,0.0
O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCCO2,CID5310407,,,,,,,,,,,0.0,,,,,,0.0
COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1,CID1212564,,,,,,,,,0.0,,,,,,,,
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)NCCc2ccccc2)n(C)c1=O,CID1214081,,,0.0,,,,,,,0.0,,0.0,,0.0,,,
O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,CID3488689,,,,,0.0,,,,,,,,,,,,
CC1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3Cc3ccc(F)cc3)CC2)CC1,CID3244084,0.0,,,,,0.0,,,,,,,0.0,,,,0.0
CC(=O)Nc1cccc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1,CID2982764,,,,0.0,,,0.0,,,0.0,0.0,,,,,,
Cn1ccnc1Sc1nc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1,CID1131920,,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,,
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCN(c2nnc(-n3cccc3)s2)C1,CID5307552,,,,,,,,,,,,,,,,0.0,
Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1,CID5307557,,,,0.0,,,,,,,,,0.0,,,,
N#CNC1=NCN(Cc2ccccc2)CN1,CID944503,,0.0,,0.0,,,,,,,,,,,,0.0,
Cc1nc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs1,CID942591,,,,,,,,,0.0,0.0,0.0,,,0.0,0.0,,
O=C(NC1CCCCC1)C1CCN(C(=O)NCc2ccccc2)CC1,CID645918,,0.0,0.0,,,0.0,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1,CID406679,0.0,,0.0,,,,0.0,,0.0,,,,,0.0,,,
CC1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1,CID1506296,0.0,,,,0.0,,0.0,0.0,,,,,,,,,
Cc1[nH]c2ccccc2c(=O)c1CN(C)Cc1ccccc1,CID710601,0.0,,,,,,,0.0,,,,,,,0.0,,
N#Cc1c(N)nc2c(c1-c1cccnc1)CCCCC2,CID679357,,0.0,,,,,,,,,,,,,,0.0,
Cc1c(NC2=NC3(CCCCC3)Cc3ccccc32)c(=O)n(-c2ccccc2)n1C,CID1367184,,0.0,,,,,,,,,,0.0,0.0,,,,
CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1,CID5309189,,,0.0,,,,,,,,,,,,,0.0,
O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID5309185,0.0,0.0,0.0,,,,,,,,,,,,,,0.0
CC1CCCCN1CCNC(=O)CC1Oc2ccccc2NC1=O,CID5309181,,,,,,,,0.0,,,,,,,,,
c1ccc2[nH]c(N3CCOCC3)nc2c1,CID284017,,0.0,,,,,,,0.0,,,,,,,,
O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1,CID2889329,,,,,,0.0,,,,,,,,,,,
CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1,CID2566755,,,,,,,,,,,,,,,,0.0,
Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1C(C)(C)O2,CID3744541,,,,,,,,0.0,,,,,,,,,
Cc1csc2nc3ccccc3c(=O)n12,CID934102,,,,,,,,,,,,0.0,,,0.0,,
Cc1cnc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cn1,CID2604236,,0.0,0.0,,,,,,,,,,,,,,
COc1ccc(-c2noc(CN(C)C3CCOCC3)n2)cc1,CID16189825,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C,CID5524102,,,,,,0.0,,,,,,,,,,,
O=NN(CCc1ccncc1)c1ccc(OCc2ccccc2)cc1,CID3131849,,,,,,,,,,,,,,,0.0,,
OC1CNCc2cc3c(cc21)OCCO3,CID2952787,,,,,0.0,,,,,,,,,,,,
O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCC1,CID2935776,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1,CID9551380,,,,,,0.0,,,,,,,,,,,
CSc1nc(Oc2ccc3ccccc3c2)c2ccccc2n1,CID1479838,,,,,,,,,,,,0.0,,,,,
CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(O)C(F)(F)F,CID662227,,,,,,,,,0.0,,,,,,,,
O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1,CID987696,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccs1,CID3154676,,,,,,,,,,,,0.0,,,,,
Cc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n(N)c1=O,CID2049748,,,0.0,,,,,,,0.0,0.0,,,,,,
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCc2ccccc21,CID3236711,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1,CID982773,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1,CID656179,0.0,,,,,,,,,,,,,,,0.0,
Cn1c(-c2ccc3nc(N)sc3c2)nc2cc(N)ccc21,CID656158,,0.0,,,,,,,,,,,,,,,
O=C(/C=C/c1ccc(Br)o1)OCc1ccccc1,CID802905,,,,,,,,,,,0.0,0.0,,,,,
COc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1,CID662204,0.0,,,,,,,,,,,0.0,,,,,
CC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccccc3)o2)CC1,CID16188299,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,CID3242336,0.0,,,,,0.0,,0.0,,,,,,,,,
O=C(CCn1c(=O)sc2ccccc21)Nc1cccnc1,CID3242337,,0.0,,,,,,,,0.0,,,0.0,,,,0.0
Cc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,CID3237424,0.0,,,,0.0,,0.0,0.0,,,,0.0,0.0,,,,
COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2,CID5238376,0.0,,0.0,,,0.0,,,,,,,,,,0.0,
Cc1ccc(-c2sc(-c3cccnc3)nc2CC(=O)O)cc1,CID2384336,,,,,,,,,,,,,,0.0,,,
O=[N+]1C=C(c2cc3ccccc3o2)N([O-])C2CCCCC21,CID2966212,,,,,,,,,,0.0,,,0.0,,,,
CN1CCCc2cc(C#N)c(=O)[nH]c21,CID741270,,,,,,,,,,,0.0,0.0,0.0,,,,
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)Cc2ccccc2)o1,CID1934941,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NCc1cccs1)c1cccc2cccnc12,CID2809745,,,0.0,,0.0,,,,0.0,0.0,,,,0.0,,,
COc1ccccc1C(=O)C1CCCN(C(=O)c2cn3cc(Cl)ccc3n2)C1,CID16188902,,,,,,,,,,,,,,,0.0,,
CC1c2nc3ccccc3n2C(CC(=O)NCc2ccccn2)C(=O)N1Cc1ccccc1,CID3244765,0.0,,,,,,,,,,,,,,,,
O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1,CID3244764,0.0,,0.0,,,,,,,,,,,,0.0,,0.0
CCOc1ccc(S(=O)(=O)NCC2CCCO2)c2cccnc12,CID3244767,,,0.0,,,,,,,,,,,,,,
O=c1oc2ccccc2cc1-c1nc2c(s1)CCc1ccccc1-2,CID846392,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,CID1121362,,,,,,0.0,,,,,0.0,,,,,,
N#Cc1c(-c2cccs2)[nH]c(SCC(=O)c2cccs2)nc1=O,CID1817439,,,,,,,,,,,,0.0,,0.0,0.0,,
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1,CID1423324,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,0.0,0.0
O=C(CSc1nnc(SCC(=O)c2ccco2)s1)c1ccco1,CID2375583,,,,,0.0,,,,1.0,,,,,,,,
CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1,CID791485,,,,,,,,,0.0,,,,,,,,
O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCC1,CID16191552,,,,,,,,,,,,,,0.0,,,
CCC1=[N+]([O-])C(C)(/C(C)=N/O)N(O)C1(C)C,CID2871971,,0.0,,,,,,,,,,,,,,,
O=C(O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2,CID804835,,,,,,,,,0.0,,,,,0.0,0.0,,
CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)O1,CID644533,,,,,0.0,,,,0.0,,,,0.0,,,,0.0
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ncccn1,CID5394858,,,,,,0.0,,,,,,,,,,,
O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,CID2857128,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)nc(SC(C)C(=O)N/N=C/c2cccs2)n1,CID2857126,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)c(C#N)c1C,CID1773461,,,,,,0.0,,,,,,,,,,,
CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,CID1071871,,0.0,,,0.0,,0.0,,0.0,,,,,0.0,0.0,,
O=C(CSc1nnc(-c2ccccc2)o1)Nn1cnnc1,CID665974,,,0.0,,0.0,,,,,0.0,0.0,,0.0,,0.0,,
Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccs3)C2=O)cc1,CID4266964,,,,,,,,,,,,,,0.0,,,
COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1,CID1243762,,,,,,,,,,,0.0,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cnnc2)ccc1Cl,CID1243763,,0.0,,,,,0.0,,0.0,0.0,,,0.0,,0.0,0.0,0.0
CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,CID793621,,,,0.0,,,,,0.0,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)NCCc3ccccc3)CC2)cc1,CID5389631,,,,,,0.0,,,,,,,,,,,0.0
COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1,CID3560261,,,0.0,,0.0,,,0.0,,,,,,,,,
Cc1cc(C)c2c(N)c(S(=O)c3ccc(C(C)(C)C)cc3)sc2n1,CID4136788,,,,,,0.0,,,,,,,,,,,
O=C(NC(C(=O)N/N=C/c1c2ccccc2cc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,CID3560269,,,,,,0.0,,,,,,,,,,,
COC(=O)c1ccc(CN2C(=O)/C(=N\O)c3ccccc32)o1,CID6886787,,,,,,,,,,,0.0,,,,,,
Cc1ccnc(NC(=S)NC(=O)c2ccco2)c1,CID875154,,,,,,,,,,,,0.0,,,,,
O=c1nc(CSc2nc3ccccc3o2)nc2n(-c3ccccc3)[nH]cc1-2,CID2103134,,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,,
Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1,CID655138,0.0,0.0,,,,,,0.0,,,,,,,,0.0,0.0
CC(C)NC(=O)Cn1c(SCC(=O)N2c3ccccc3CC2C)nc2ccccc21,CID655139,0.0,,0.0,,,0.0,0.0,0.0,,,,,,,,,
Nc1cc(C2CCCC2)nn1-c1ccccc1,CID2103131,,,,,,0.0,0.0,,,,,0.0,,,,0.0,
COc1ccccc1C1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)=O)cc1,CID655132,,,,,,,,,,0.0,,,,,,0.0,
Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1ccc(N2CCCC2)nc1,CID655130,0.0,,0.0,0.0,,,,,,0.0,,,0.0,,,,
c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3,CID655136,,,,,0.0,,,0.0,0.0,,,0.0,,,,,
COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,CID3239941,,,,,0.0,0.0,,0.0,,,,,,,,0.0,
CCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(Br)cc2)CC1,CID3239943,,,,,,,,,0.0,,,,,,,,
CC1=C(C#N)C(c2ccoc2)C(C(=O)OCc2ccccc2)=C(N)S1,CID3239947,,,,,0.0,,,,0.0,,,,,,,,
O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1,CID3239946,,,0.0,,,,,0.0,0.0,,0.0,,,,,,0.0
CC1CCN(c2c(NCc3ccc(C(=O)NCc4cccnc4)cc3)c(=O)c2=O)CC1,CID5308746,,,,,,,,,,,,,0.0,,,,
CCOC(=O)N1CCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)CC1,CID5308747,,,,0.0,,,,0.0,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1,CID5308745,0.0,0.0,,,,,,,,,,,,,,,
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1,CID5308742,0.0,,,,,,,,,,,,,,,0.0,
CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,CID5308741,,,0.0,,,,,,0.0,,,,,,,,0.0
Cc1c(Nc2cc(=O)oc3ccccc23)c(=O)n(-c2ccccc2)n1C,CID795665,,0.0,,,,,0.0,,,,,0.0,0.0,,,,
CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,CID2566033,,,,,,,,,,0.0,0.0,,,0.0,0.0,,
CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21,CID648983,,,,,,,0.0,,,,,,,,,,
CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,CID648982,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,,0.0,
CN(Cc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1,CID2548190,0.0,,,0.0,0.0,,,,,,0.0,,,,,0.0,
O=C(CCN1CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1,CID380185,0.0,,0.0,,,,,,0.0,,0.0,,0.0,,,,
COn1c(SC2CCCCC2)nc2ccccc2c1=O,CID663301,,,,,,,0.0,0.0,,,,0.0,,,0.0,,
O=c1cc2n(c(=O)[nH]1)CCC1=C2CCCC1,CID663303,,,,,,,0.0,0.0,,,,,,0.0,,,
COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)CC1,CID4023746,,,,,,,,,,,,,,,0.0,,
O=S(=O)(N1CCCCC1)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1,CID2983229,,,,,,,,,0.0,,,,,,,,
Cc1occc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID1293145,0.0,,,,,,,,,,,0.0,0.0,,,,
COc1ccc(-c2cc3ccccc3n2CC(O)CN2CCN(CCO)CC2)cc1,CID3151625,0.0,,,,,,,,,,0.0,,0.0,,,0.0,0.0
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,CID5309434,,,,,,,,0.0,,,,,0.0,,,,
CC(=O)N1CCc2cc(C(=O)CN3CCCN(Cc4ccc(F)cc4)C3)ccc21,CID5309432,,0.0,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)n[nH]1,CID5309430,,,0.0,,,,,,,,,,0.0,,,,
O=S1(=O)CCC(NS(=O)(=O)/C=C/c2ccccc2)C1,CID5722931,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCC(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1,CID5309439,0.0,,,,,,0.0,,0.0,,,,,,,,
OC(C#CCN1CCOCC1)c1cccs1,CID2899003,,,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,
CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1,CID2970422,,0.0,,,,,,,,,,,0.0,,,,0.0
O=C1C2CC=CCC2C(=O)N1c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,CID650412,,,,,,,0.0,,,,,,,,,,
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,CID2576749,,,,,,0.0,,,,0.0,,,,,,,
Cc1cc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccccc2)C(C)C)no1,CID2490875,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1,CID2998773,,,,,,,,0.0,0.0,,0.0,,,,,,
O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,CID2998777,0.0,,,0.0,0.0,,,,0.0,,,,,,,,
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,CID2998774,,,,,0.0,,,,,,,,0.0,,,,
O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID655950,,,,,,,,,,,0.0,,,,,,0.0
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,CID1183188,,,,,,,,,,0.0,0.0,,,,0.0,,
CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O,CID2999288,,,0.0,,0.0,,,,0.0,,,,,,,,
O=C(CCc1nc(=O)c2ccccc2[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2999284,,,,,,,0.0,0.0,0.0,,,,,,,,
CC(NC(=O)Cc1ccsc1)c1ccc(S(N)(=O)=O)cc1,CID2999287,,,0.0,,,0.0,,,,0.0,,,,,,,
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,CID2999280,,,,,0.0,,,,,,0.0,,,,,,
COC(=O)C1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)CC1,CID2999282,,,,,,,,0.0,0.0,,,0.0,,,,,
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,CID3244746,,,,,0.0,,,,,,,,0.0,,,,
CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,CID2432512,,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,0.0
CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,CID3835861,,,,,,,,,,,,,,,0.0,,
CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C,CID2200198,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,
CCCNC(=O)Cn1cnc2sc(C(=O)N3CCCC(C(=O)OCC)C3)c(C)c2c1=O,CID3239118,,,0.0,,,,,0.0,0.0,,0.0,,,,,,0.0
O=c1nc(-c2ccncc2)[nH]c2ccccc12,CID722911,,,0.0,,,,0.0,,,,,0.0,,0.0,0.0,,0.0
COc1ccccc1-n1c(-c2cccs2)nc2ccccc2c1=O,CID722910,,,,,,,,,,,,,,0.0,,,
Cn1nnnc1SCC(=O)c1cccs1,CID2336431,,,,,,,,,0.0,,,,0.0,0.0,,,
Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1,CID2116404,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,,
O=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1,CID770157,,0.0,,,,,0.0,0.0,,0.0,,0.0,,,,,
Cc1cc(=O)cc(O)n1Cc1ccco1,CID666489,,,0.0,,,,,0.0,,,,,,,,,
CCn1c(C)nc2c1C(=O)c1ccccc1C2=O,CID4082365,,,,,,,,,,,0.0,,,,,,
CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1,CID2999426,,,0.0,,,0.0,,,0.0,,,,,,,,
COc1ccc(S(=O)(=O)NNC(=O)c2cc3c4ccccc4n(C)c3s2)cc1,CID1490418,,,,,,0.0,,,,,,,,0.0,,,
c1ccc(-c2csc(Nc3cccnc3)n2)nc1,CID972417,,,,0.0,,,,0.0,,0.0,,,0.0,0.0,,0.0,
Cc1c(NC(=O)C(C)OC(=O)C(NC(=O)c2ccco2)C(C)C)c(=O)n(-c2ccccc2)n1C,CID2998985,,,,,,,,,0.0,,,,,,,0.0,
CCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,CID3218767,,,,,,,,,,0.0,0.0,0.0,,,,,
CCOc1nc(NCCC2=CCCCC2)nc(N2CCOCC2)n1,CID645079,,,,0.0,,,0.0,,,,,,,,,,
O=C(Cn1nnc(-c2ccncc2)n1)N1CCc2ccccc21,CID645070,,,0.0,0.0,,,,,,,,,,,,,
O=c1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)[nH]c2ccccc12,CID645074,0.0,0.0,0.0,,,,,,,0.0,,,,,,,
O=C(NC1CCCC1)c1c[nH]c2ccc(F)cc2c1=O,CID656036,,,,0.0,,,,,0.0,0.0,0.0,,,,,,
O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1,CID1042531,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCO1,CID2951899,,0.0,,,0.0,,0.0,,,0.0,,,,,,,
CCn1c(C(c2ccccc2)c2ccccc2)n[nH]c1=S,CID2917368,,,,,,0.0,,,,,,,,,,,
CCCc1c(O)n(-c2ccccc2)c(SCCN2CCOCC2)nc1=O,CID1125426,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=N/CCC2(O)CC(C)N(C)CC2C)cc1,CID658206,,0.0,,,,,,,,0.0,0.0,,0.0,,,,
CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(OCC1(CC)COC1)C(F)(F)F,CID658205,,,,,,,,,,,,0.0,,,,,0.0
CC1(C)Cc2c(sc3nc4n(c(=O)c23)CCC4)CO1,CID658204,,,,,,,,0.0,,,,,,0.0,,,
CCn1c(=S)sc2nc(C)sc21,CID612174,,,,,,,0.0,,,,,,,,,,
O=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br,CID2537029,,,,,,,,,,,,,,0.0,,,
CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2,CID3751854,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(C)cc1,CID4306609,,,,,,,,,,,0.0,0.0,,,,,
O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCCC1,CID2225057,,,,,,,,,,,,,,0.0,,,
CC1CCC(NC(=O)C2c3ccccc3C(=O)N2CCCN2CCOCC2)CC1,CID3237958,,0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0
O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,CID3237951,,,,,,,0.0,,,,,,,,,0.0,
Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc(F)cc2)cc1,CID3237953,,,0.0,0.0,,,,,,,,0.0,0.0,,,,
O=C(CSC1=NCCN1)C1COc2ccccc2O1,CID2842451,,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,
Cc1nnc2sc(-c3ccc(NC(=O)c4cccnc4)cc3)nn12,CID2953998,,0.0,,0.0,0.0,,,,,,,,,,,,
COc1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,CID1034354,0.0,,0.0,0.0,,,,0.0,,0.0,,,0.0,,,,0.0
COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1,CID2095932,,,,,,,,,,,,0.0,,,,,
N#Cc1cc2ccccc2nc1SCc1ccccn1,CID656038,,,,0.0,,,,,,,,,,,0.0,,0.0
O=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccco1,CID2997619,,,,,,,,,,0.0,,,,,,,
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,CID2997618,,,,,,,0.0,,0.0,,0.0,,,,,,0.0
Cc1ccc(/C=C/C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)o1,CID2126150,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1,CID2126151,,,0.0,,,,,,,0.0,,,,,,0.0,
O=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1,CID2997615,,,,,0.0,,0.0,,,0.0,,,,,,,
CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21,CID2997614,,,0.0,,,,,,,,,,,,,,
Cc1ccsc1C(=O)OC1CCOC1=O,CID2997616,,,,,,,,,0.0,0.0,0.0,,,,,,
CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,CID2997611,,,,,0.0,,0.0,0.0,,,0.0,,,,,0.0,
CC1(C)CC2CC(C)(CN2C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)C1,CID6324577,,,,,,0.0,,,,,,,,,,,
Cc1cccc(OC2CCN(Cc3nc(CC4CC4)no3)CC2)c1,CID16188635,,,,,,,,,,,,,,,0.0,,
COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)c1OC,CID16188637,,,,,,,,,,,,,,0.0,,,
OCCC1CN(Cc2cccn2-c2ncccn2)CCN1CCc1ccccc1,CID16189987,,,,,,,,,,,,,,,0.0,,
CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID4160031,0.0,0.0,,,0.0,,,,,,0.0,,,0.0,,,
CCOC(=O)N1CCN(C(=O)c2cc(-n3cnnc3)ccc2Cl)CC1,CID1507282,,,0.0,,,,0.0,,,,,,0.0,,,,
O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1,CID660306,,,,,,,,,,0.0,,,,,,,0.0
Cc1cc(C)nc(Sc2ccc3nnnn3n2)n1,CID549134,,,,0.0,0.0,,0.0,,,,,,0.0,,,,
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1,CID2114858,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc2ccccc2c1)N1CCc2ccccc21,CID886562,,,,,,0.0,,,,,,,,,,,
O=C(CNc1ccc2c(c1)OCO2)N/N=C/c1ccccc1Cl,CID886561,,,,,,,,,,,,,,,0.0,,
CS/C(=N\C1CCCCC1)NS(=O)(=O)c1ccccc1,CID2360977,,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,0.0
COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)c2ccc(Cl)cc2)c1=O,CID16193980,,,,,,,,,,,,,,,0.0,,
O=C(CNC(=O)c1cccs1)NCC(=O)OCc1c(Cl)cccc1Cl,CID3158541,,,,,,,,,,,,,,0.0,,,
CCCn1[nH]cc(SC)c(=O)c1=O,CID742667,,,,,0.0,,,,0.0,,,,,,,,
S=c1[nH]nc(-c2ccc3ccccc3n2)o1,CID2029348,,,0.0,,,,,0.0,,,,0.0,,,,,
COc1cccc(OCCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1,CID661075,0.0,,,,,,,,,0.0,,,,,,,0.0
COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1,CID1479976,,,,,,,,,,,,,,0.0,0.0,,
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccnc1,CID661079,,,,,,0.0,,,0.0,,,,,,,,0.0
O=C(Nc1nnc(Cc2ccccc2)s1)c1cnccn1,CID860501,,,,,,,,,,,,,,,0.0,,
O=c1[nH]c(CN2CCC(c3nc4ccccc4s3)CC2)nc2sc3c(c12)CCC3,CID2700103,,,,,0.0,,,,0.0,,0.0,,,,,0.0,
CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,CID2571817,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,
O=C1Nc2ccccc2/C1=C/NCC1CCCO1,CID5771342,,0.0,,,,,,,,,,,0.0,,,0.0,
CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)N2NC(c3cccnc3)=NC2=N1,CID5771343,,,,,,,,,,0.0,,,,,,,
COC1=CC=C/C(=C\Nc2cccnc2)C1=O,CID5771340,,,,,,,,0.0,,,,,,,,,
COc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)N=C3N=NNN32)c(OC)c1OC,CID5771346,,0.0,0.0,,,,,,,,,,,,,,
O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,CID5771347,,,,,,0.0,,,,,0.0,,,,,,
Cc1cc(C)n(C(=O)CNC(=O)/C=C/c2ccccc2)n1,CID5406437,,,,,,,,,,,,,,,0.0,,
Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1,CID851622,0.0,0.0,,,0.0,,,,,,,,0.0,,,,0.0
Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1,CID851623,0.0,0.0,,,,,,,,,,,,,0.0,0.0,0.0
CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N,CID1988334,,,,,,,,,,0.0,0.0,0.0,,,,,
C1CCCCCC2(CCCCC1)OCC(CN1CCOCC1)O2,CID2879966,,,,,,,,,,,,,,,0.0,,
COc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1,CID2177065,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1,CID15945180,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1,CID2820909,,,,,,,,,,,,,,0.0,,,
O=C(OCC(=O)c1c[nH]c2ccccc12)C1=COCCO1,CID2124142,,0.0,,,0.0,,,,,0.0,,,0.0,,0.0,,
COc1ccc(/C=C/C2=NC(N)=N/C(=C3/C=CC=CC3=O)N2)cc1OC,CID12004452,,,,,,,,,,,,,,,0.0,,
CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21,CID667046,,0.0,,0.0,,,,,,,,,,0.0,,,
CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32,CID667044,,,0.0,,,,,0.0,,,,0.0,,,,,
COC(=O)c1cn(NC(=O)c2ccc3c(c2)OCO3)c(=O)c2ccccc12,CID3244440,,,0.0,,,,,,,,,,,,,0.0,
CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21,CID2545261,,0.0,,,,,,,0.0,,0.0,,,,,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,CID784456,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1,CID4569104,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1,CID1432093,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccccc1)c1nc2n(Cc3cccc(Cl)c3)[nH]nc-2c(=O)n1,CID1432090,,,,,,,,,,0.0,,,,,,,
COc1cccc(NC(=O)CN(C)C(=O)COc2ccc3ccccc3c2)c1,CID2469886,,,,,,,,,,,,,,,0.0,,
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCOCC1,CID2981791,,,,,,,,,,,0.0,0.0,,,,,
O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,CID11841885,,,,,,,,,,,,,,,0.0,,
C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1,CID1487243,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)nc(SCC(=O)N/N=C/c2cccn2-c2ccc(O)cc2)n1,CID1281884,,,,,,,,,,,0.0,,,,,,
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc(Cl)cc1,CID2595220,,,,,,,,,,,,,,,0.0,,
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1,CID661852,,,0.0,,,,0.0,,,,,,,,,,0.0
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccn1)c1cccs1,CID661857,,,,,,,0.0,0.0,,,,,,,,,0.0
CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,CID2885413,,,,,,,,,0.0,0.0,0.0,,,,,0.0,
O=C1CCC(=O)N1c1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,CID661858,,,,,,,,,,0.0,,,,,0.0,,
OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1,CID2943677,,,,0.0,,,,0.0,,,,,,,,,
O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccnc1,CID4316874,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccccc5)o4)c3)o2)cc1,CID1050397,,,0.0,0.0,,,,,,,,,,,,,
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,CID3240239,,,,,,,,,,,,,,,,,0.0
O=C(NCc1ccco1)C1CC(=O)N(CCc2ccccc2)C1,CID3240238,,,,,,0.0,,,,0.0,,,,,,,0.0
CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1,CID3240233,,,,,0.0,,,,,,,,,,,,
Cc1c(Nc2ncnc3nc[nH]c23)c(=O)n(-c2ccccc2)n1C,CID40596,,0.0,,,,,,,,,0.0,,0.0,,,,
Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1,CID3240237,,,,,,0.0,,,,,,,,,,0.0,0.0
Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1,CID976869,0.0,0.0,,,,,0.0,0.0,,,,0.0,,,,,
C/C(NNc1ccccc1)=C(/N=O)C(=O)Nc1ccccc1,CID5825390,,,,,,0.0,,,,,,,,,,,
CCCc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,CID1261311,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C,CID2325800,,,,,0.0,0.0,,,,,,,,,,,
c1ccc2sc(-c3ccc(NCc4ccc5c(c4)OCO5)cc3)nc2c1,CID1253722,,,,,,0.0,,,,,,,,,,,
O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1,CID1378785,0.0,,,,,,0.0,,,,,0.0,0.0,,0.0,,
O=C(CCCc1ccccc1)N1CCc2ccccc21,CID807668,,,,,,,,,0.0,0.0,0.0,,,,,0.0,0.0
O=C(CSc1nnnn1C1CCCC1)NCc1ccc2c(c1)OCO2,CID649764,,,,,,,,0.0,,,,,,,,0.0,
O=S(=O)(NCC1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NCC4CCCO4)cc3c2c1,CID2942509,,,,,0.0,,,,,,,,,,,,
COCc1cc(C)nc2sc(C(=O)N3CCCC3)c(N)c12,CID2214939,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,,,
O=C(Cc1noc2ccccc12)Nc1ccc2ccccc2c1,CID850749,,,,,,,,,,,,0.0,,,,,
Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2sccc21,CID3225304,,,,,,,,,,,,,,,,,0.0
CC1CCN(c2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)CC1,CID4366332,,,,,,0.0,,,,,,,,,,,
Cc1cc(=O)c(C(=O)O)cn1Nc1ccc(Cl)cc1,CID1471548,,,,,,,,,,0.0,,,,,,,
CO/N=C(\CS(=O)c1ccc(Br)cc1)c1ccc(OC)cc1,CID1471544,,,,,,,,,0.0,,0.0,,,,,,
O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1N1CCOCC1,CID1440836,,,,,,,,,,,,,,,0.0,,
CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccnc1,CID3239464,0.0,0.0,,,0.0,0.0,,,,,,,,,,,
COc1cc2[nH]c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC,CID3239460,,,0.0,,,,,,,,,,,,,,
Cc1c(N2C(=O)CS/C2=N\N/C=C2\C=CC=CC2=O)c(=O)n(-c2ccccc2)n1C,CID11958901,,,,,,0.0,,,,,,,,,,,
Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2,CID2947484,0.0,,,,0.0,,,,,,,,0.0,,,0.0,
CC(CO)N1CCS(=O)(=O)CC1,CID4436119,,,,,,,,,,,,,,0.0,,,
C=C(C)c1cccc(C(C)(C)NC(=O)NC2CC(C)(C)NC(C)(C)C2)c1,CID1158600,,,,,,,,,,,,,,,0.0,,
O=C(Cc1coc2ccc3ccccc3c12)Nc1nnc(C2CC2)s1,CID2413297,,,,,,0.0,,,,,,,,0.0,,,
c1ccc(CCCNc2ncnc3nc[nH]c23)cc1,CID134684,,,,0.0,,,0.0,,0.0,,,,,,,,
O=C(CC1COc2ccccc2O1)Nc1ccccn1,CID2945445,,,,,,,,,,,,,0.0,,,,
O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1,CID652525,0.0,,,0.0,0.0,,,,,,,0.0,,,,,0.0
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1,CID652521,0.0,0.0,,,0.0,,,0.0,,,0.0,,,,,,
O=C(COC(=O)c1ccccn1)Nc1nccs1,CID652523,,0.0,0.0,0.0,,,,0.0,,0.0,0.0,0.0,0.0,,,,
CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,CID6375556,,,,,,1.0,,,,,,,,,,,
Nc1nc(-c2ccc(Cl)cc2)c(S(=O)(=O)c2ccccc2)s1,CID1488905,,,,,,,,,,,,,,0.0,,,
CC(C)C(=O)Nc1ccc(-c2nc3cccnc3o2)cc1,CID881848,,0.0,,,,,,,,,0.0,0.0,,0.0,,,
Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,CID2946759,,,,,,,,,,,,,,,,,0.0
Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccccc2)c1,CID2249091,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C,CID5309314,,,,,,,,,,,,,0.0,0.0,,,
Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1,CID5309315,,,0.0,,,,,,,,,,,,,,
c1ccc(-c2nnc3sc(CN4CCc5ccccc54)cn23)cc1,CID1251408,,,,,,,,,,,,,,,,1.0,
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CCCC1,CID2224206,,,,,,,,,0.0,,,0.0,,,,,
CSc1ccc(/C=C/c2cc(=O)c3ccccc3[nH]2)cc1,CID5740564,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccccc1,CID1073704,,,,,,,,1.0,,,,,,,,,
O=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3,CID658594,0.0,,0.0,,0.0,,,,,0.0,,,0.0,,,,
COCCOC(=O)C1=C(C)NC(=O)NC1c1c(OC)ncnc1OC,CID658592,,,,,,,,,,,0.0,,,,,,
O=C(CNC1C(=O)Nc2ccccc21)Sc1ccccc1,CID658591,,,,,0.0,,0.0,,,,,,,0.0,,,
O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCC1CCCO1,CID651646,,,,,,,,,0.0,,0.0,,,,,,
Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)CCC(=O)NCCc1ccccc1,CID651640,0.0,,,0.0,,0.0,,0.0,0.0,,,,,,,0.0,0.0
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,CID651641,,,,0.0,,,,0.0,,,0.0,,,,,0.0,0.0
Cc1cc(NC(=O)CSc2nc(CCC3CCCC3)nc3ccccc23)no1,CID651643,0.0,,0.0,,,,0.0,,,,,,,,,0.0,
S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1Cl,CID1940783,,,,,,,,,,,,,,,0.0,,
COc1cccc(NC(=O)C(=O)N2CCOCC2)c1,CID2209781,,,,,,,,,,,,0.0,,,,,
O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2533589,,,,,,,,,,,,,,,,0.0,
O=C1CN(CC(=O)Nc2ccc(Cl)cc2)CCN1,CID2113651,,,,,,,,,,0.0,,0.0,,,,,
CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1,CID2473760,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,CID2868270,,,,,,0.0,,,,,,,,,,,
COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,CID2869109,,,,,,,,,,,,,,,0.0,,
CON/C=N/C(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,CID2767263,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC,CID646240,,,0.0,,,,,,,,,0.0,,,,,
O=C(NC1CCCCC1)C1CCCN1C(=O)NCc1ccccc1,CID646242,0.0,,,,,,,0.0,,,0.0,0.0,0.0,,,,0.0
Cn1c(SCc2cccnc2)nc2cccnc21,CID646247,,0.0,,0.0,,,0.0,,,0.0,0.0,,,,,,
Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCCC2)cc1,CID650597,0.0,,,,0.0,,,,,,,,,,,,
Cc1[nH]nc2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2,CID650594,,,,,,,,,,,0.0,,,,,0.0,
O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccn1,CID604408,,,,,,,0.0,,,,,,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C,CID2104326,,,,,,0.0,0.0,,,,,,,,0.0,,
COc1cc2[nH]c(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)nc(=O)c2cc1OC,CID2114304,,,,,,,,,,,0.0,,,,,,
OCC1(CO)COC(c2cccnc2)N1,CID648219,,,,,0.0,,,,,,,,,,,,
CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,CID3241815,,,,,,,,,0.0,,,,,,,,
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1,CID3241810,,,0.0,,,,0.0,,,0.0,,0.0,,,,,
Cn1c(-c2ccco2)nc2c3ccccc3ccc21,CID875836,,,,,,0.0,,,,,,,,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSC1CCCCC1,CID1994454,,,,,0.0,,,,0.0,0.0,,,,0.0,,,
CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2,CID3961833,,,,,,0.0,,,,,,,,,,,
CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1,CID2999323,,0.0,,,,,0.0,,,0.0,,,,,0.0,,
Nc1nnnn1CC(=O)OCc1cccc(Br)c1,CID598179,0.0,,,,,,,,0.0,,,,,,,,
Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21,CID647114,,,,,0.0,,0.0,,0.0,,,,0.0,0.0,0.0,,
Cc1cccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1,CID1808709,,,,,,0.0,,,,,,0.0,,,0.0,,
O=C1CN(C(=O)c2ccccn2)c2ccccc2N1,CID2316008,,,0.0,,,,,,0.0,0.0,,,0.0,,,,
COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1,CID260088,0.0,,0.0,,,,,,0.0,,,,,,,0.0,
O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc[nH]n12,CID900600,,0.0,,,0.0,,,,,,0.0,,,,,,
Cn1nc(C(=O)NC2=NCCS2)ccc1=O,CID2111081,,,,,,,,,,0.0,,,,,,,
CN1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,CID9550405,,,,,,,,,,,0.0,0.0,,0.0,,,
CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,CID3236302,,,,,,,,0.0,,,,,,0.0,,,0.0
O=C(NCC1CCCO1)c1csc2c1CCCCC2,CID3236305,,,,0.0,0.0,,0.0,,,,,,,,,,
CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,CID659050,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,,,,
N#Cc1c(-c2ccco2)cc(C2CC2)nc1N,CID659053,,0.0,,,,,0.0,,,,,0.0,,,,,
O=C1CCC2CCCCC2(O)O1,CID659055,,,0.0,,,,,,,,,,,,,,
O=C(NCc1ccncc1)C(F)(F)C(F)(F)C(=O)NCc1ccncc1,CID2165332,0.0,,,,,,,,,,,,,,,,0.0
CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5ccncc5)cc4)CC3)C2=O)cc1,CID2984340,,,,,,,0.0,,0.0,,0.0,,0.0,,,,
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC=C(c2ccccc2)CC1,CID2595130,,,,,,,,,,0.0,,,,,,,
Cc1nc(NC(=O)/C=C/c2ccccc2)n[nH]1,CID946304,,,,,,,,,,,,,,0.0,,,
CC1=C2C(CCS2(=O)=O)CC2(C1)C(=O)OC(C)(C)OC2=O,CID658904,,,,,,,,,,,0.0,,0.0,,,0.0,
O=S(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,CID2769224,,,,,,,,,,,0.0,,,0.0,,,
Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1,CID2434488,0.0,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0
Cc1occc(=O)c1OC(=O)Nc1ccccc1,CID658902,,,,,,,0.0,,0.0,0.0,,,,,0.0,,
CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1,CID2434486,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCc3ccccc3C1)cn2C,CID3245483,,,,,,,0.0,0.0,,,,,,,,,
Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21,CID3245481,,,,,0.0,,,,,,,,,,,,
COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1,CID3245480,,0.0,,,,,,,,,,,0.0,,,,
CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1,CID3245487,,,,,,,,,,,,,,,,0.0,
O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,CID3245489,0.0,,0.0,,,0.0,,0.0,,,,,,,,,0.0
CCn1ncc(C2CC3CN(Cc4ccccc4C)C(=O)C34CCCN24)c1C,CID16192308,,,,,,,,,,,,,,,0.0,,
CN(Cc1ccon1)Cc1cn(C)nc1-c1cccc(Cl)c1,CID16192300,,,,,,,,,,,,,,,0.0,,
CN(Cc1ccccc1)C(=O)CC(c1ccccc1)c1cc(Cl)ccc1O,CID2960667,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCOCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCOCC3)cc2)cc1,CID2958352,,,0.0,,,,0.0,0.0,,,,,,,,,
O=c1cc(O)oc2c1c(=O)n(-c1ccccc1)c1ccccc21,CID700683,,,,,,,,0.0,0.0,0.0,,,0.0,,,0.0,
Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1,CID654253,,0.0,0.0,0.0,,,,,,,,,,,,,
S=C(Nc1ccc(Cl)cc1)c1sc(N2CCCCC2)nc1N1CCOCC1,CID981606,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,CID1960172,,,,,,,,,,,1.0,,,,,,
CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O,CID5349996,,,,,,0.0,,,,,0.0,,,,,,
Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1,CID2174324,,,,,,,,,0.0,,,,,,,,
Clc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1,CID3702591,0.0,0.0,1.0,,,,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCC(=O)N1CCc2ccccc21,CID973463,,0.0,0.0,,,,0.0,,,,,,0.0,,,,
O=c1c2ccccc2nnn1CSc1nnc2sc3ccccc3n12,CID2128690,,0.0,,,,,,,,,,,,,,,
Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12,CID2312310,0.0,0.0,0.0,0.0,,,,,,,,,,,,,0.0
N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1,CID5348482,,,,,,0.0,,,,,,,,,0.0,,
O=C(NCCC1=CCCCC1)NC1CCCCC1,CID840682,,,,0.0,,,,,,,,0.0,0.0,,,0.0,
O=C1CCC(=O)N1OCCOc1ccc2c(c1)CCC2,CID2221530,,,,,,,,,0.0,0.0,0.0,,,,0.0,,
Cc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1,CID2997793,,,,0.0,,,,,,,,,,,,,0.0
CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C,CID2997795,,,0.0,,,,0.0,,0.0,,,,,,,0.0,0.0
C=CCC1CC=CC(C)N1C(=O)c1cc(COc2c(F)cccc2F)on1,CID16190551,,,,,,,,,,,,,,0.0,,,
CC(=O)N1N=C(c2ccncc2)OC12CCCCC2,CID957371,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1,CID985458,,,,,,,,,,,,,,,0.0,,
O=C(O)CN1C(=O)COc2cc(S(=O)(=O)N3CCCC3)ccc21,CID4413991,,,,,0.0,,,,,,,,0.0,,,0.0,0.0
C/C(=N\OCC(=O)Nc1c(C)cc(C)cc1C)c1ccc2c(c1)OCCO2,CID3997085,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCCCC3)cc12,CID3000172,,,,,,,,,,,,,,,,0.0,
c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1,CID3000170,0.0,,,,0.0,0.0,0.0,,,0.0,,,,,,,
COc1ccc2cc(C3(C)NC(=O)NC3=O)ccc2c1,CID3000177,0.0,,,0.0,,,0.0,,,0.0,,0.0,,,,,
C=C(C)CN1CCN(c2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)CC1,CID661252,,,,,,,0.0,,,,,,,,,,
O=C(CCCC(=O)NCC1CCCO1)NCC1CCCO1,CID2930688,,,,,,0.0,,,,,,,0.0,,,,0.0
COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1,CID661253,,0.0,,,,,0.0,,,,,,0.0,,0.0,,
Cc1cc(Nc2cc(C)on2)n2ncnc2n1,CID1835833,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,
CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2,CID4366681,,,,,,0.0,,,,,,,,,,,
CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1,CID3245838,,,,,,0.0,0.0,,,,,,,0.0,0.0,,0.0
C=C(C)C1Cc2nc(N)nc(C)c2C1,CID3245831,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(NCN1CCc2ccccc2C1)c1cnccn1,CID1277315,,,,,,,0.0,,,0.0,,0.0,,0.0,0.0,0.0,
O=C(ONc1ccc(/N=N/C(=O)c2ccccc2O)cc1)c1ccccc1,CID4483668,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C2CCN(C(=S)NC3CCCCC3)C2)cc1,CID4671181,,,,,,,,,,,,,,,0.0,,
Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2Cl)n1,CID2983075,,,,,,,,,,,,,,,,0.0,
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCCc2ccccc21,CID2127907,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,
CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3nc(C)cs3)C(C)C)ccc21,CID3240525,,0.0,0.0,0.0,0.0,,,,0.0,,0.0,,,,,0.0,
O=C(CCCOc1ccccc1)NCCc1nc2ccccc2[nH]1,CID1570038,,,,,,,,,,,,,,,0.0,,
CNc1csc(C)c(C)c1=O,CID3240524,,,,,0.0,,,,,0.0,,,,,,,
Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,CID666611,,,,0.0,,,0.0,,,,,,,,,0.0,
CSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,CID666612,,,,,0.0,,,,0.0,,,,,0.0,,,
CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2,CID1958076,,,,,,,,,0.0,,,0.0,,,,,
COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,CID3240520,,0.0,0.0,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1,CID2425711,0.0,0.0,,0.0,,,,,0.0,0.0,,,,,0.0,,
O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCCc2ccccc21,CID2106481,0.0,,,,,,,0.0,,,,0.0,,,,,0.0
COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OC)s2)s1,CID2251704,,,,,0.0,,0.0,,0.0,,,,,,,,
CCOC(=O)c1c(C)[nH]sc1=S,CID657881,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N(Cc1ccccc1)C(C)C,CID2410809,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21,CID993245,0.0,,,,0.0,,,,,,,,,0.0,,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1,CID993248,0.0,,,,0.0,,,0.0,,,,,,,,,0.0
O=C1c2ccncc2C(=O)N1C1CCCCC1,CID1263478,,,0.0,,,,,,,,,,0.0,,,,
Cc1nc2ccccc2c(=O)n1/N=C/c1ccncc1,CID880240,,,,0.0,,,,,,,,,,0.0,,,
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCOCC1,CID2203370,,0.0,,0.0,0.0,,,,,0.0,0.0,,0.0,,,,
CN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O,CID2179738,,,,,,,,,,,0.0,,,,0.0,,
O=C(OCn1nnc2ccccc2c1=O)c1cc2ccccc2o1,CID3699326,,,,0.0,,,,,,,,,,,,0.0,
COc1ccc2c(CC(=O)OCC(=O)c3ccc(F)cc3)coc2c1,CID2079782,,,,,,0.0,,0.0,,,,,,,,,
O=c1c2cccnc2n(-c2ccccc2)n1Cc1ccc(Cl)cc1,CID1483588,,,,,,,,,,,,,,,0.0,,
CCOC(=O)Cn1nc(-c2ccccc2)c2cnc3ccc(C)cc3c21,CID15945555,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1,CID15945556,,,,,,,,,,,,,,0.0,,,
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1,CID663778,,,0.0,,,,,,,,0.0,0.0,,,,,
c1cc2nnnn2nc1N1CCCCC1,CID535511,,0.0,,,,,,,,,0.0,0.0,0.0,,,,
CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=S)N1,CID5105613,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,CID1731021,,,,,,0.0,,,,,,,,,,,
Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1,CID792991,,,,,,,,,,0.0,,0.0,,,,,
O=C(CC1c2ccccc2Oc2ccccc21)NCCOc1ccccc1,CID1892990,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(-c2nc(SCC(=O)NCC3CCCO3)c3c4c(sc3n2)CCCC4)n1,CID665734,,0.0,,,,0.0,,,,,,,,,,0.0,0.0
O=c1cc(CN2CCC3(CC2)OCCO3)c2c(ccc3ccccc32)o1,CID665733,,,,,,,0.0,0.0,0.0,,,,,,,,
COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1,CID808851,,,,,,0.0,,,,,,,,,,,
Cc1c(NC(=O)C2(c3ccccc3)CCOCC2)c(=O)n(-c2ccccc2)n1C,CID1288492,,0.0,,,,,,0.0,0.0,0.0,,,0.0,,,,0.0
Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1,CID648312,,,0.0,0.0,0.0,,,,,,,,,,,0.0,0.0
O=C(OC(C(=O)NCc1cccs1)c1ccccn1)c1cccs1,CID648315,,0.0,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,,,
O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID648319,,,,,,,,,,0.0,0.0,,,,,,
CC1(C)CC(=O)C(=CNc2ccc3[nH]ncc3c2)C(=O)C1,CID870804,,1.0,,1.0,,,,,,,,0.0,0.0,,0.0,,0.0
CC1(C)CC(=O)C(=CNc2ccc3cn[nH]c3c2)C(=O)C1,CID870802,,0.0,,0.0,,,,0.0,,,,,,,0.0,,
O=C(Nc1ccc(OC(=O)c2cccs2)cc1)c1ccco1,CID650822,,,,,0.0,,,,,,,,,0.0,,,
O=C(NNc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,CID3697143,,,,,,0.0,,,,,,,,,,,
c1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1,CID664281,,,,,,,,,,0.0,,,,,,0.0,
COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2,CID664286,,,,,,,,,0.0,,0.0,,,,,,
NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,CID3349764,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,,,
O=S(=O)(Cc1cnc(Cl)s1)c1ccccc1,CID1490269,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2cc(C#N)c(=O)n(Cc3c(Cl)cccc3Cl)c2)cc1,CID3638388,,,,,,,,,,,,0.0,,,,,
COc1ccc(N/C(C)=C2/C(=O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1,CID2878334,,,,,,,,,0.0,0.0,,,,,,,
CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCC(C)C2,CID4153503,,,,,,,,,,,,0.0,,,,,
O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1,CID978008,0.0,0.0,0.0,,,,0.0,,0.0,,,,0.0,,0.0,,
COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC,CID663899,,,,,,,,,,,,,,,,0.0,
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1noc2c1CCCC2,CID2213825,,,0.0,,,,,,,,,,0.0,,,,
O=c1[nH]c2cc(Cl)ccc2n1-c1ccccc1,CID649443,0.0,0.0,0.0,0.0,,,,,,0.0,,,0.0,,,0.0,0.0
O=C(Cn1ncnn1)OCc1ccccc1Cl,CID649441,,0.0,,,,,0.0,,,,,,,,,,
O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCCC2)c1ccccc1F,CID2273449,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2nnc(CSc3nnc4c5c(C)c(C)sc5nc(C(C)C)n34)o2)cc1,CID649444,,,,,,,,,,,,,,,,,0.0
O=C(c1cccs1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,CID649449,,,0.0,,0.0,,,,,,,,,,,,
O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1,CID2999653,,,,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1,CID2999652,,,,,0.0,,,,,0.0,0.0,,0.0,0.0,,,
Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1,CID2999659,,0.0,0.0,0.0,,,,,0.0,,,,,,,,
Cc1cccc(NC(=O)CC2CCC2)c1,CID2226303,,,,0.0,,,,0.0,,0.0,0.0,0.0,,,,,
CCOC(=O)C1C(=O)NCC2CCCC21,CID2854855,0.0,,0.0,,,,,,,0.0,,,,0.0,,,
O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1,CID2231979,,,,,0.0,,,,0.0,,0.0,,,,,,
O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,CID3223536,,,,,,,,,0.0,,,0.0,,,,,
O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,CID2238616,,,,,,,0.0,0.0,,,0.0,,,,,,
O=S(=O)(c1cccc2ccccc12)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,CID1447291,,,,,,,,,,,0.0,,,0.0,,,
CN1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,CID724147,,0.0,,0.0,0.0,,,,,,0.0,,,0.0,,,0.0
Cc1csc(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)n1,CID2527478,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1,CID2482425,0.0,,0.0,,0.0,0.0,,,0.0,,0.0,,,,,,
O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,CID3239267,,,,,0.0,,0.0,,,,,,0.0,,,,
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2ncccc2c1,CID808448,,0.0,,,,,,,,,,,,,,,
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1,CID3239269,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1,CID650001,,,,,,,,0.0,0.0,,,,,,,,
O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccccc1,CID1083507,,,,,,,,,,,,0.0,,,0.0,,
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O,CID1202408,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1C,CID2532534,0.0,0.0,,,,,0.0,,,,,,0.0,,,0.0,0.0
CN(C)C(=O)c1nc(C#N)c(N(C)C)o1,CID701004,,,,,,,,0.0,0.0,,,,,,0.0,,
O=C(COc1nncc2ccccc12)Nc1ccc(Br)cc1F,CID2451037,,,,,,,,,,,,,,,0.0,,
Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1,CID2998935,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,,
CCN1CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21,CID4464475,,,,,,,,,,,,,,0.0,,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC1CCCCC1=O,CID2998930,,,0.0,,,,0.0,0.0,,,0.0,,,,,,
Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12,CID2998933,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,CID3238254,,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0
O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2553566,,,,,0.0,,0.0,,0.0,,,,,,,,
Cc1cc2ccccc2n1CCNC(=O)C1CC1,CID5045498,,,,0.0,,,,0.0,,,,,,,,0.0,
O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1,CID2416284,,,,,,,,,,,,,,0.0,,,
N#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1,CID2334898,,0.0,0.0,,,,,,,,,,0.0,,0.0,0.0,0.0
O=C(Nc1nnc(C2CC2)s1)c1ccccn1,CID2114403,,,,,,0.0,,,,0.0,,,,,,,
CCc1ccc(OCC(=O)NC2=CC(=O)/C(=C3\Nc4ccccc4S3)C=C2)cc1,CID5346195,,,,,,0.0,,,,,,,,,,,
CCCNC1=NC(=O)C(CC(=O)NCCc2ccc(OC)c(OC)c2)S1,CID3666062,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,CID653576,,0.0,0.0,,,,0.0,,,,0.0,,,,,0.0,0.0
Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1,CID653571,,,0.0,0.0,,,0.0,,,,,,,0.0,,,
O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)NCc1cccs1,CID653572,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,0.0,0.0
Cc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,CID2997221,,,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,
COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1OC,CID1216177,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccco1,CID2206273,0.0,,0.0,,,,0.0,,0.0,0.0,,,,,,,0.0
CCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C,CID2206274,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,CID2953704,,,,,,,,0.0,,,,,,,,,
CC1(C)C2CCC1(C)C(OC(=O)CSc1nc(=O)cc(N)[nH]1)C2,CID603423,,0.0,0.0,,,,,0.0,,,,,,,,,
O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2,CID5389552,,,,,,0.0,,,,,,,,,,,
S=c1[nH]ncc2ccccc12,CID736370,,,,0.0,0.0,,,,,,,,,,,,
COC1=C/C(=C/Nn2nnnc2N)C=CC1=O,CID5389555,,,,,,,,,,0.0,,,,,,,
O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2,CID2162339,,,,,,,,,,,,,,0.0,,,
CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C,CID3236403,,,,,,,,,,,0.0,,,,,0.0,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCCCCC1,CID3145807,,,,,,,,,,0.0,,,,,,,
O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,CID1231838,,,,,0.0,,,,0.0,,,0.0,0.0,0.0,,,
Cc1cc(NCCN2CCCCC2)n2c(nc3ccccc32)c1C#N,CID658878,,,0.0,,,,,,,,,,0.0,,,,
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2110251,,0.0,,,,,,,,,,0.0,0.0,,,,
CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,CID9551652,,,,,,,,,,0.0,,,,,,,
COc1ccc(C2C(C(=O)C(C)(C)C)N3N=Cc4ccccc4C3C23N=C(c2ccccc2)OC3=O)cc1,CID9551656,,,,,,0.0,,,,,,,,,,,
O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccccc1-c1ccccc1,CID2911166,,,,,,,,0.0,,0.0,,,,,,,0.0
CC(=O)Nc1ccc(NC(=O)CSCCc2ccccn2)cc1,CID3275584,,,,,,0.0,,,,,,,,,,,
Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1,CID1000451,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)N1CCC(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,CID3237755,0.0,0.0,0.0,,,,0.0,,,,,,,,,,
Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1,CID2549851,,,,,,,,,,,,,,0.0,,,
O=C(/C=C(\O)c1ccccc1)C(=O)Nc1nccs1,CID703072,,,,,,,,,,,,,,,0.0,,
CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccco3)CC2)cc1,CID2296059,,,,,,,,,,0.0,0.0,,,,,,
CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID4168898,,,,,0.0,,,,,,,,0.0,,,,
CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,CID651749,,,0.0,,,,,0.0,0.0,,,,,,,,
CCN1C(=O)/C(=C/NC2CCCC2)SC1=S,CID5616332,,,,,,0.0,,,,,0.0,,,,,,
CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1,CID2213806,,0.0,0.0,,0.0,,,,0.0,0.0,,0.0,,,,0.0,
CC1=C(C#N)C(NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1,CID2962360,,,,0.0,,,,,0.0,,,,,,,,0.0
COc1ccc(CN2CCCCC2C(=O)Nc2ccc(OC)c(OC)c2)cc1OC,CID2856976,,,,,,,,,0.0,,,,,,,,
Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1,CID2962367,,,,,,0.0,,,,,,,,,,,
COc1cc(-c2ccc(NC(=O)c3ccc(C)cc3)c(OC)c2)ccc1NC(=O)c1ccc(C)cc1,CID1714746,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,CID3298085,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc(Cl)cc1)N1CCCOC1,CID646604,,,0.0,,,,,,,0.0,0.0,,,,,0.0,0.0
Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1,CID2434526,,,,,0.0,,0.0,,,0.0,0.0,,0.0,0.0,0.0,,
Cc1cnc2ncc3sccc3c2c1,CID4324456,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,CID3244091,,,,,,,,0.0,,,,,0.0,,,,0.0
NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,CID2884731,,,,,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)no1,CID2129448,,0.0,,,,,,,0.0,,,0.0,,,,,
CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1C=O,CID804090,,,,,,,,,,,,,,0.0,,,
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2ccccc2n1,CID2122375,,,,,,,,,,,,,,,0.0,,
O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2122378,,,,,0.0,,,,,,,,,,,,
O=c1oc2ccccc2c2c1ncn2C1CCCCC1,CID55660,0.0,,,,0.0,,,0.0,,,,,,,,,
COCc1cc(=O)n2[nH]c(-c3ccsc3-n3c(C)ccc3C)cc2n1,CID4263740,,,,,,,,,,,0.0,,,,,,
CC1=CS/C(=C(/C#N)C(=O)N2CCOCC2)N1c1ccccc1,CID1978203,0.0,0.0,,0.0,0.0,,,,,,,,,,,0.0,
COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1,CID2193458,0.0,,,0.0,,,0.0,,,,,0.0,,,,,
CC(C)c1ccc(/N=c2/c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,CID2974110,,,,,,,,,,,,0.0,,,,,
CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)[nH]c1=O,CID2193453,,,,,,,,,0.0,,,,,,,,
O=C(COC(=O)CCc1nc2ccccc2s1)Nc1nc(-c2ccccc2)cs1,CID2371433,,,,,,,,,,,,,,0.0,0.0,,
CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,CID648116,,0.0,,,0.0,,,0.0,,0.0,,,,0.0,0.0,,
O=C(Nc1ccc(F)cc1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1,CID1217669,,,,,,,,,,0.0,0.0,0.0,,,,,
NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1,CID2768652,,,,,,,,,0.0,,,0.0,,,0.0,,
O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1,CID1111773,,,,,,0.0,,,,,,,,,,,
C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1,CID16191561,,,,,,,,,,,,,,0.0,,,
Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1,CID2392859,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=Nc2ccc(F)cc2/C1=N\NN1CCSCC1,CID5419411,,,,,,,,,,,,,,,0.0,,
CC(C)(NC(=O)N1CCCC1)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,CID2265845,,,,,,,,,,,,0.0,,,,,0.0
O=C(CN1C(=O)CSC1=O)NCc1ccccc1,CID645418,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,,
O=C(NCCCCCNC(=O)c1cccnc1)c1cccnc1,CID645417,,0.0,,,,,0.0,,,,,,0.0,,,,
CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1,CID645412,,0.0,,,,,,,,,0.0,,,,,0.0,0.0
Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12,CID2421435,,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0,
Cc1cc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)no1,CID1113730,0.0,,,,0.0,,,,,,,,,,,,
O=C(NC1CCCc2ccccc21)C1CCCO1,CID2970727,,,,,,,,,,0.0,0.0,,,,,,0.0
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)c1ccccc1,CID1295693,,,,,,,,,,,,,,0.0,,,
COc1cccc(N2CCN(C3CCCC(C)C3)CC2)c1,CID2845279,,,0.0,0.0,,,,,,,,,,,,,
CN1CC2=Cc3ccccc3OC23Oc2ccccc2C=C3C1,CID665289,,,0.0,,,,0.0,,,0.0,,,0.0,,,0.0,
O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,CID5735184,,,,,,,,,,,,,,0.0,,,
O=C1CSC2(CCCCC2)N1CCO,CID655188,,,,,0.0,,,,,,,,,,,,
COC1=CC=C/C(=C\NNc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)C1=O,CID6511353,,,,,,,,,,,,0.0,,,,,
CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C,CID3148158,,,,,,,,,,0.0,,,,,,,
O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,CID786651,,,0.0,0.0,,,,,,,,0.0,,,,0.0,0.0
O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,CID2978377,,,,,0.0,,,0.0,,0.0,,,,,,,0.0
Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1,CID660764,,,,0.0,,,,,,,,,,,,,0.0
COc1ccc2[nH]cc(C(=O)CN(C)CCc3ccc(OC)c(OC)c3)c2c1,CID660760,,,,0.0,,,,,,,,0.0,,,,,0.0
O=C1C=CC(=C2C=C(C(=O)N3CCCc4ccccc43)NO2)C=C1,CID6324563,,,0.0,,,,,,,,,,,,,,
Cc1ccc(CC(=O)N2CCC(c3nc4n(Cc5ccccc5)[nH]nc-4c(=O)n3)CC2)cc1,CID6324561,,0.0,,,,,,,,,,,,,,,
O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,CID660768,0.0,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,,
CC1(C)CN=C(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)S1,CID1323703,0.0,0.0,,,0.0,,,,,,,,,,,,
c1cc(-c2nnc3n2CCC3)[nH]n1,CID2315252,,,,,,,0.0,,,0.0,,,0.0,,,,
CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12,CID2942174,,,,,,,,,,,0.0,,,,,,
O=C(Cc1ccc(F)cc1)OCC(=O)c1cc2ccccc2o1,CID2632794,,,,,,,,0.0,,0.0,,,,,,,
O=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1,CID1284154,,,,,0.0,,0.0,,,,,,,,,,0.0
COc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]ncc3c(=O)n1-c1ccccc1)CC2,CID1284155,,,0.0,0.0,,,0.0,,,,0.0,,,,,0.0,
O=C(Oc1cccc2ccccc12)c1ccncc1,CID1202290,,,,,,,,,0.0,,,,,0.0,,,
O=C(Nc1nc(-c2ccccc2)cs1)NC1CCCCC1,CID711088,,,,,,,,,,,,,,0.0,,,
Cc1cc2c(N)cccc2nn1,CID5310645,,,,,,,0.0,0.0,,,0.0,,,,,,
Cc1c(N/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)n1C,CID5310641,,,,0.0,,,,0.0,,,0.0,,,,,,
Cc1cnn(C(=O)c2oc3ccccc3c2C)c1,CID1246317,0.0,,,,,,,,0.0,0.0,,,0.0,0.0,0.0,0.0,
O=C1c2ccccc2C(=O)N1c1nc2nccc(-c3ccccc3)n2n1,CID753354,,0.0,0.0,,,,,,,,,,,,,,
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,CID662725,,,,,,,,,,,,,,,,,0.0
O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccc2c(c1)OCCO2,CID3192190,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1,CID2669322,,,,,,,,0.0,,,0.0,,0.0,,,,
CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1,CID3643660,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1C,CID2237347,,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccnc1)c1cnc2sccn2c1=O,CID4113658,,0.0,,,,,0.0,0.0,,,,,,,,0.0,
COc1ccc(C(=O)NCc2oc(-c3ccccc3)cc2C(=O)O)cc1,CID1254675,0.0,,,,,,,,,0.0,,,0.0,,,,
COc1ccc(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)cc1OC,CID5115765,,,,,,0.0,,,,,,,,,,,
CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21,CID3585893,,,,,,,,,,,,0.0,,,,,
Cc1ccccc1C1C(C#N)=C2NC(=O)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CC(C)(C)C2,CID4371246,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1,CID2983552,,,,,,,,,0.0,0.0,0.0,0.0,,,,,
CC1CCCCN1CCCNC(=O)C1CCN(c2nc3ccccc3o2)CC1,CID5307163,,,,,,,,,,,,,0.0,,,,
CCC(C)n1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccsc2c1=O,CID3674868,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2ccccc2s1)c1ccc2ccccc2c1,CID779419,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308794,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C,CID2576479,,,,,,0.0,,,0.0,0.0,0.0,,0.0,0.0,,,
Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1,CID1245893,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,,
O=C1C=CC=C/C1=C1/CC(C(=O)NCCc2ccccc2)ON1,CID5771722,,,,0.0,,,,0.0,,,,,,,,,
O=C1C=CC=C/C1=C1/CC(C(=O)N2CCCC2)ON1,CID5771723,,,,,,,0.0,0.0,,,,,0.0,,,,
O=C1C(=O)N(CCCN2CCOCC2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)OCO2,CID5771724,,,0.0,,,,,0.0,,,,,,,0.0,0.0,
O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308799,,,,,,,,,,0.0,,,,,,,
Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1,CID2080258,0.0,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0
Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1,CID1567801,,,,,,0.0,,,,,,,,,,,
N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1,CID762378,,,,0.0,,,,,,0.0,,,0.0,,,,
CCn1c(=O)cc(NC2=NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O,CID666884,0.0,0.0,0.0,,,,0.0,,,,,,0.0,,,,
CN1CSC(=S)N(C)C1,CID10788,,,,,,,,,,,,,,,0.0,,
FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12,CID650433,,0.0,,,,,,,,,,,,,,,
CCOc1ccc(-c2cc(CCCC(=O)NCc3ccco3)no2)cc1,CID5309268,0.0,,,,,,,,,,,,,,,,
Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2cnn(C)c2C)cnn1C,CID666881,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12,CID1259796,,,,,0.0,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,CID692198,,0.0,,,,,0.0,,0.0,0.0,,,0.0,,,,
Cc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12,CID1417592,,,,0.0,0.0,,0.0,,,0.0,,,,,,,
c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1,CID2199754,,,,0.0,,,,,,0.0,,,,,,,
O=C1N(CN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,CID648298,,,,0.0,,,,,,,,,,0.0,0.0,,
CC1(C)Oc2ccc(C(=O)N3CCCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O,CID648295,,,,,0.0,,0.0,,0.0,,,,0.0,,,,
O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1,CID2861706,,0.0,0.0,,,,,,,,,,,,,,
COC(=O)c1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)oc1C,CID2998408,,,0.0,,0.0,0.0,,,,,,,0.0,,,,0.0
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCC1,CID646637,,,,,,,,,,,0.0,,,,,,
O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1,CID647541,,,,,,,,,,0.0,0.0,,,,,0.0,
CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21,CID2303899,,,,,,,,,,,,,,0.0,0.0,,
CCc1nc(SCC(=O)N2CCc3ccccc32)c2oc3ccccc3c2n1,CID665291,0.0,,0.0,0.0,,,0.0,0.0,,,,,,,,,0.0
O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(C3CCCCC3)[nH]c21,CID2847852,,,,,,,,,0.0,,,0.0,,,,,
CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C,CID1510815,,0.0,,,,,,,,0.0,,,,,,,
Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1,CID2857205,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,CID649642,,,0.0,0.0,,,,,,,,,,,,,
CCn1nnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1,CID649645,0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,
CCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1,CID3222562,,,,,,,,,,,0.0,,,,,,
Cn1nnnc1SCC(=O)NC(=O)NCc1ccccc1,CID2091512,,0.0,0.0,,0.0,,,,,,,,,,,,
Cc1ccc(C(NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1,CID12005356,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1,CID1324234,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1,CID659481,,,,,,,,,,,,,,,,,0.0
O=C1C2CCN(CC2)C1Cc1ccc2ccccc2c1O,CID659486,,,0.0,0.0,,,0.0,,,,,,,,,0.0,
O=c1ccc2cc3c([nH]c4ccc(Br)cc43)oc-2c1O,CID976141,0.0,,,,,,,,,,,0.0,,,,0.0,
CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3F)SC2=S)CC1,CID1553748,,,,,,,,,,,,,,0.0,,,
Cn1nc(CC(=O)NC2CCCCC2)c2ccccc2c1=O,CID4050164,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1,CID2997527,,,,,,,,,,,,,,,,,0.0
CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,CID2997526,0.0,,0.0,,,,,0.0,0.0,,,,0.0,,,,0.0
CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1,CID2997525,,,,0.0,,,,,,0.0,,,0.0,0.0,,,
Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1C,CID5101991,0.0,0.0,,,,1.0,,0.0,,,,,,,,,0.0
COc1ccccc1-n1cnnc1SC1CCOC1=O,CID2997528,0.0,,,,,,,0.0,,,,,0.0,,,,
Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccco2)c1C(=O)NCc1ccco1,CID664147,,,,0.0,,,,,,,,,,,,,
Cc1cnc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)cn1,CID655675,,,,,,,,,,,0.0,0.0,,,,0.0,
O=C(c1ccco1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1,CID2948512,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C,CID672067,,,,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,,,0.0
Cc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,CID259002,,,,,,,,,,,,,,0.0,,,
c1ccc(-n2nnnc2SCc2cccc3nsnc23)cc1,CID647347,0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0,,,,
Cc1ccc(OCCN2C(=O)OC(C)(C)C2(C)O)cc1,CID3242959,,,,,,0.0,,,0.0,,,,,,,,0.0
CCCCCCC1=Cc2c/c(=C3/NN=C(c4ccccc4)O3)c(=O)oc2=CC1=O,CID6737494,,,,,,,,,,,0.0,,,,,,
COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1,CID2013546,,,,,,,,,,,,,,0.0,,,
COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1,CID3242955,,0.0,,,,,0.0,,,,,,,,,,
CC1CCCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,CID3242957,,,,,,,,,,,,,,,,,0.0
O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1,CID3242950,,0.0,,,,,,,,,,,,,,0.0,
COc1cc(C2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2)cc(OC)c1OC,CID3242951,,,,,0.0,,,,,,,,,,,,
CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)C(=O)C1=O,CID16194906,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)Cc2nc3ccccc3[nH]2)cc1,CID870180,,,,,,,0.0,,,,,0.0,,,,0.0,
O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2,CID2964886,,,0.0,,,,0.0,,,,,,,,,,
O=C1CC(Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1,CID3794468,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1/N=C(\NOCc1ccccc1)c1nonc1N,CID3759916,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CID1032832,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(c2c(N3CCN(c4ccccn4)CC3)c(=O)c2=O)CC1,CID5307747,,,0.0,,,,,,,,,,,,,,
Cc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12,CID2998870,,0.0,,,,0.0,,,,,,0.0,,,,,0.0
O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,CID2998871,,,,,0.0,,,,,,,0.0,,0.0,,,
O=C(c1ccco1)N1CCN(CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)CC1,CID2998872,,,,,,,,,,,,,0.0,,,,0.0
CCn1c(CSc2nc(C)cs2)nc2cc(S(=O)(=O)N(C)C)ccc21,CID2998873,,,,,0.0,,,,0.0,,0.0,,0.0,,,,
CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1,CID2998876,0.0,,,,,,0.0,,0.0,,,,,,,0.0,0.0
CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,CID2998877,,,,,,,0.0,,,,,,,,,,
Cc1ccc2c(CNCc3ccco3)cc(=O)oc2c1,CID663800,,,,,,,0.0,,,0.0,0.0,0.0,0.0,,,0.0,
O=C(CSc1ccccc1C(=O)O)NCC1CCCCC1,CID2561826,,,,,,,,,,,,,,0.0,,,
O=C1NC(c2ccncc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,CID2918010,,,,,,,,,,0.0,,,,,,,
CC(NC(=O)c1cccc2ccccc12)c1ccc2c(c1)CCCC2,CID2964260,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1CCCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1,CID5309774,0.0,,,,,,,,,,,,0.0,,,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,CID5309777,,0.0,,,,,,,,,,,,,,,
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)O)c3C2=O)CC1,CID5309778,,,,,,,,0.0,,,,,,,,,
Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCCCC3)C(C)C)cc2s1,CID5309779,0.0,,0.0,0.0,,,,,,,,,,,,,
COC1=CC(=O)/C(=C2\NNC=C2c2cnc(C)s2)C=C1,CID5806166,,,,0.0,,0.0,,,0.0,,0.0,,0.0,0.0,,,
COc1ccc(S(=O)(=O)NCCSCc2cccs2)cc1,CID2059861,,,0.0,,0.0,,,,0.0,,,,,,,,
CSc1ncccc1C(=O)Nc1nnc(C2CC2)s1,CID2161642,,,,,,,,,,,,,,,0.0,,
COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)c1,CID2961936,,,0.0,,,,,,,,,,,,,,
Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)COC3=O)cc1C,CID1227337,,,0.0,0.0,,,0.0,,,,,,0.0,,,0.0,
CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1,CID2924729,,,,,,,,,,,,0.0,,,,,
COc1nc(OC)nc(N2CCC(C(=O)Nc3cccc4ccccc34)CC2)n1,CID655932,0.0,,,0.0,,,,,,,0.0,0.0,0.0,,,,
COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC,CID2212657,,,,,,,0.0,0.0,,0.0,0.0,,0.0,,,,
Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1cccnc1,CID1610018,,,,,,,,,,,,0.0,,,,,
Cc1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1,CID2567894,,,,,,,,,,0.0,0.0,,,,,,
O=C(Nc1nnc(-c2cccs2)s1)C1CC1,CID1451531,,,,,,,,,,,,,,0.0,,,
O=C1CN(Cc2ccccc2)/C(=N/Cc2ccco2)S1,CID656370,0.0,,,,0.0,,0.0,,,,,,,,,,
Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2NC(=O)c2ccco2)cc1C,CID2213981,0.0,,,,,,0.0,,,,,,,,0.0,,
CSc1nsc(SC)c1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1,CID656372,,,,,0.0,,,,,,,,,,,,
CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1,CID16189010,,,,,,,,,,,,,,,0.0,,
Cc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)s1,CID16189016,,,,,,,,,,,,,,0.0,,,
Cc1nn(C(=O)c2ccco2)c(C)c1Br,CID672849,,,,,,,,,0.0,,,0.0,,,0.0,,
CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2,CID4623229,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1,CID872811,,,,,,0.0,,,,,,,,,,,
COc1ccccc1C(=O)NCCC(=O)N1CC(=O)Nc2ccccc21,CID2110194,,0.0,,,,,,0.0,,,,,,,,,
S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12,CID660813,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,,0.0,0.0
O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,CID660818,,,,,,0.0,0.0,,,,,,,,,0.0,0.0
CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1,CID3242169,0.0,,0.0,,,0.0,,,,,0.0,,,,,,0.0
CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1,CID3242168,,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,,
COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,CID3242164,,,,,0.0,,,,0.0,,0.0,,0.0,,,0.0,0.0
Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,CID3242167,,,,,0.0,0.0,,0.0,0.0,,0.0,,,,,,0.0
CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,CID3242163,,,,,0.0,,,,,,,,,,,,0.0
O=C(NN=C1CCCC1)c1n[nH]c2c1CCC2,CID820020,,,,,,,,,,,,,,0.0,0.0,,
CN(C)c1cc(NC(=O)CN2CCOCC2)c2ccccc2n1,CID747077,,,,0.0,,,0.0,,,,,0.0,,,,0.0,
Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3,CID2371784,,,,,,,0.0,,,,,,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(C2CCCC2)C1,CID2959439,,,,,,,,,0.0,,,,,,0.0,,
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,CID3237927,,0.0,,,,,,,0.0,,0.0,,0.0,0.0,0.0,,0.0
Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21,CID3237926,0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,,,,
Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1,CID1080137,0.0,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,,0.0
CC(=O)n1cc(C2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)OC(OCc3ccc(CO)cc3)C2)c2ccccc21,CID6669960,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12,CID2365388,,,,,,,,,,,,,0.0,,0.0,,
Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)no1,CID2732284,,,,,,,,0.0,0.0,0.0,,,,,,,
O=c1c(-c2cccc3ccccc23)[n+]([O-])c2ccccc2n1O,CID947896,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cn1cncn1)N/N=C/c1c2ccccc2cc2ccccc12,CID947898,,,,,,0.0,,,,,,0.0,,,,,
O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,CID3241432,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,,,,,
COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,CID3241433,,,,,0.0,,,,,,0.0,,,,,0.0,
CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1,CID3237278,0.0,,,,,,,,0.0,,,,,,,0.0,0.0
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1,CID3241434,,,0.0,0.0,,,,,,,,,,,,0.0,
CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,CID3237275,,,0.0,,0.0,,,,,,,0.0,,,,1.0,0.0
c1ccc(-c2ccc(-c3nc(-c4ccncc4)no3)cc2)cc1,CID773928,,0.0,,0.0,,0.0,0.0,,,,,,,,0.0,,
O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1,CID694451,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1,CID953520,,,,,,,,,,,,,,0.0,,,
CC1(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)OCCO1,CID799264,,,,,,,,,,,,,,0.0,,,
COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1,CID3240140,,0.0,0.0,,,,,,,,,,,0.0,,0.0,
CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,CID3240142,,0.0,,,0.0,,,,,,0.0,,,,,,0.0
COc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12,CID3240147,0.0,,,,,0.0,0.0,,,0.0,,,,,,,
COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,CID2099816,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(N)sc2c1CCSC2,CID4961635,,,,,,0.0,,,,,0.0,,,,,,
Cc1cnn(-c2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1,CID1336337,,,,,,,,,0.0,,,,,,,,
S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12,CID1946667,,0.0,,0.0,,,0.0,,,0.0,0.0,,,0.0,,0.0,0.0
CC(CN1CCOCC1)OC(=O)C(C)(c1ccccc1)c1ccccc1,CID2927876,,,,,,,,,0.0,,,,,,0.0,,
c1ccc(C2NCCn3cccc32)cc1,CID2770910,,0.0,,0.0,,,,0.0,,0.0,,0.0,0.0,,,,
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,CID4472,,,0.0,0.0,,,,,,,0.0,,0.0,,,,
O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,CID3242920,,0.0,,,,,0.0,,,,,,,,,,
O=c1/c(=C/c2ccccc2OS(=O)(=O)c2ccccc2)sc2nc3ccccc3n12,CID1632299,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2nnc(-c3ccccn3)nn2)nc1,CID315109,,0.0,,,0.0,,,,,,,,,,,,
NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12,CID2997684,,,,0.0,,,,,,,,,,,,,0.0
O=C1N=c2ccccc2=C1Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2,CID1778232,,,,,,,,,,,0.0,0.0,,,,,
COc1cccc2cc3c(=O)oc4ccccc4c3nc12,CID848614,,,,,,0.0,,,,,,,,,,,
O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,CID3094489,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,CID2965125,,0.0,0.0,,,,,0.0,0.0,0.0,,,0.0,,,0.0,0.0
CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1,CID3209801,,,,,,,,,,,,,,,0.0,,
O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1cccnc1,CID889544,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1,CID706240,,,0.0,,,,0.0,0.0,0.0,,,,,,,,
CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1,CID500095,,,,,,,,,0.0,,0.0,,,,,,
CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1,CID2595528,,,,,,,0.0,,,,,,,,,,
c1ccc2c(c1)[nH]c1c(N3CCCC3)ncnc12,CID661336,0.0,,,0.0,,,,0.0,,,,0.0,0.0,,,,
CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12,CID661334,,0.0,,0.0,,,,,,,,,,,,,
O=C(O)CC1Sc2nc3ccccc3n2C1=O,CID661332,,,0.0,,,,0.0,0.0,,,,,0.0,,,,
CC1(C)NC(=O)N(CC(O)COc2cc3ccccc3cc2C(=O)N2CCCCC2)C1=O,CID661338,,0.0,,,,,0.0,,0.0,,,,,,,,
COc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1,CID1475212,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(N)n(C2CC(C)(C)NC(C)(C)C2)c2nc3ccccc3nc12,CID1913637,,,,,,,,,0.0,,,,,,,,
Cc1nnc(SCC(=O)NNC(=O)c2ccco2)n1-c1ccccc1,CID1147085,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1,CID2099071,,,,,,,,0.0,,0.0,,,0.0,,,,
O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1,CID4538843,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc2ccccc12)OC1C=CS(=O)(=O)C1,CID2896448,,,0.0,,,,,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0
CC(NC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CC1,CID16187925,,,,,,,,,,,,,,,0.0,,
c1nnc(NC2=NCCCCC2)s1,CID2327907,,0.0,0.0,,,,,,,,,,,,,,
Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1,CID2083029,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,CID963167,0.0,,,,,,0.0,,0.0,,,,,0.0,,,
O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1,CID2564272,,,,,,,,,,,,,,0.0,,,
COc1ccc(/C(C)=N/NC(=O)c2ccc3c(c2)OCO3)cc1OC,CID833677,,,,,,,,,,,,,,0.0,,,
O=C1C=CN(C(=O)Oc2ccccc2)CC1,CID839256,,,,,,,,,,,,,,0.0,,,
Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1,CID653726,,,,,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)CSc2nnnn2C2CCCC2)no1,CID653721,,,0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,,0.0,
O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(c2ncccn2)CC1,CID3239585,,,,,,,0.0,,,,0.0,,,,,,
CC1=NN(C(=O)CSc2ccccn2)C(C)(O)C1,CID2858430,,,,,,0.0,,,,,,,,,,,
CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,CID3325289,,,,,,,,,,,,,,0.0,,,
Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,CID2538737,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,0.0,,,0.0,
CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N,CID1215656,,,,,,,,,0.0,,,0.0,,0.0,,,
COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl,CID376112,,,,,,,,,,0.0,,,,0.0,,,
O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1,CID2271249,,,,,,0.0,,,,,,,,,,,
CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2,CID661435,0.0,0.0,,0.0,,,,0.0,,,,,,,,,
O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,CID1217495,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CSc1nnc(CSc2nc(=O)c3ccccc3[nH]2)n1-c1ccccc1,CID2148138,,,0.0,,0.0,,,,,0.0,0.0,0.0,0.0,,,0.0,0.0
c1ccc(OCCOc2ccccc2-c2nnco2)cc1,CID2408758,0.0,,,,,,0.0,,,,,,,0.0,,,
Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-],CID761850,,,,,,,,,,,,,,,0.0,,
N#C/C(C(=O)c1ccccc1)=C1/SC=C(N)N1c1ccccc1,CID944279,,,,,,,0.0,,,,0.0,0.0,,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1,CID1354533,,,0.0,,,,,,,,,,0.0,,,0.0,
CC1(C)CC(=O)C2=C(C1)N=C1N=CNN1C2c1ccccn1,CID5389760,,,0.0,,,,0.0,0.0,,0.0,,,,,,,0.0
O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1,CID4088302,,,,,,,,,,,,0.0,,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1,CID2918844,,,,,,,,,,,,,0.0,,0.0,,0.0
CN(CCNC(=O)C1CC(=O)N(C2CCCC2)C1)Cc1ccccc1,CID4662681,,,,,,,,,,,,0.0,0.0,,,,
CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2,CID2918848,,,,,,,,0.0,,,,,,,,0.0,0.0
O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,CID2998881,,,,,0.0,,,,0.0,,,,0.0,,,,
CCOc1ccccc1CN1C(=O)NC(C)(c2ccccc2)C1=O,CID2998882,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,,,,,,0.0
Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1,CID664043,,0.0,,0.0,,,0.0,0.0,,,,,,,,,
CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(C)C2,CID3136959,,,,,,,,,0.0,,,,,,,,
CCN1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,CID5309825,,,,,,,,,,,,,0.0,,,,
O=c1cc(O)n2c(n1)SCCC2,CID657989,,,,,0.0,,,,,,,,,,,,
CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C,CID657982,,,,,,,,,,,,0.0,,,,,
O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,CID1246885,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,0.0,0.0,,,0.0
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)s1,CID2830176,,,,,,,,,,,,,,0.0,,,
COC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,CID2948883,,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,0.0,
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1,CID2204063,,,,,,,,,,0.0,,,,,,,
Cc1cc(Cl)c(S(=O)(=O)Nc2ccon2)cc1OCC(=O)NC1CCCCC1,CID2204065,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,0.0,,,,,0.0
O=C(NCc1cccs1)C1CSC2c3ccccc3C(=O)N12,CID665312,,,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,,
CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)N(CC(N)=O)C(=O)C1,CID665318,0.0,0.0,,,,0.0,,,,,,,,,,,
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC(=O)NCc1ccco1,CID2103853,0.0,,,,,,0.0,,,,,,,,,,
O=C(NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21)C1CCCCC1,CID652305,,0.0,,,,,,,,,,,,,,,0.0
Cc1cc(NC(=O)CN2CCOCC2)n(-c2nc3ccccc3s2)n1,CID2334609,,,,,,,,,,,0.0,0.0,,,,,
O=C(c1ccco1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID648731,,0.0,,,,,,,,,,,,,,,
COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1,CID648734,0.0,0.0,0.0,,,,0.0,,0.0,,,,0.0,,,,
O=C(Nc1ccccc1)c1cccc(N2CCCC2=O)c1,CID648738,0.0,,0.0,0.0,,,0.0,,,,0.0,0.0,0.0,,,,
O=C(NCc1ccccc1)NC1(C(=O)N2CCOCC2)CCCCC1,CID648739,,,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,0.0
CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O,CID3239389,,,0.0,,,,,,,,,,,,,0.0,
CC(NC(=O)c1ccco1)C(=O)N1CCc2ccccc2C1,CID4883054,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,CID3244601,0.0,,,,0.0,,,,,,,,0.0,,,,0.0
O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,CID1535321,,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,
Cc1ccc(C(O)c2nccn2C)o1,CID652009,,,,,,0.0,0.0,0.0,,,,,,,,0.0,0.0
O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)N1CCCC1,CID3243968,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,0.0
Cc1ccc(CN2C3CCCC2CC(NC(=S)NCc2ccccc2)C3)cc1,CID3218135,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccccn2)no1,CID973358,,,,0.0,,,0.0,0.0,,,,,0.0,,0.0,,0.0
CCOC(=O)N1CCC(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCC4)CC1,CID3243962,,,,,,0.0,,0.0,,0.0,,,,,,,0.0
Cc1ccc(C2C(=O)N(C3CCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1,CID3243961,,,,,,0.0,,0.0,,,0.0,,,,,,
O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1,CID3243964,,,,,,,,,,,0.0,0.0,,,,,
O=S1(=O)CCN2C(c3cccc4ccccc34)=CSC2=N1,CID2319853,,,,,,,,,,,,,,0.0,0.0,,
O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,CID645280,,,,,0.0,,0.0,,,,,,,0.0,,,
COc1ccccc1OCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,CID3243113,,0.0,,,,,,0.0,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,CID2219806,,0.0,,0.0,0.0,,,,,,,,,,,,
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3)nnc12,CID2128165,,,,,,,,,,,0.0,,,,,,
CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12,CID3241189,,0.0,,,,,,0.0,,,,0.0,0.0,0.0,,,
O=C(CCNS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,CID3241181,,,,,,,,,0.0,,,,,,,0.0,
O=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1918147,,,,0.0,,,,,,,,,,,,,
O=C(O)c1cc2c(ccc3ccccc32)[nH]1,CID354966,,,,0.0,,,,0.0,,,,,,,,,
Cn1cc(/C(Cc2ccccc2)=N\O)c2ccccc21,CID675623,,,0.0,,,0.0,,,,,,,,,,0.0,0.0
O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,CID645580,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C(C1CC1)N1CCCN(C(=O)C2CC2)CC1,CID896309,,,,,,,,,,,,,,0.0,,,
CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,CID2161248,,,,,,,0.0,0.0,,,,,0.0,0.0,0.0,0.0,0.0
FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1,CID2990940,,0.0,,,0.0,,,,,0.0,,,,,,,0.0
Cn1c(CNc2nc3ccccc3n2CCN2CCCCC2)nc2ccccc21,CID645861,,,,,,,0.0,,,,,,,,,0.0,0.0
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1,CID2171230,,0.0,,0.0,,,,,0.0,,,,,,,,
COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1,CID5309709,0.0,,,,,0.0,,0.0,,,0.0,,,,,,0.0
CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)SC1=S,CID2316503,,,,,,,,,,,,,,0.0,,,
Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1,CID2965072,0.0,0.0,,,,,0.0,,,0.0,,0.0,,,,,
O=C1CCC(c2ccccc2)N1C(=O)c1cccnc1,CID2842640,0.0,,,,,,,0.0,,,,,,,0.0,,
Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCOCC3)sc21,CID5308340,0.0,,,,,0.0,,,,,,,,,,,
Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,CID5308346,0.0,,,,,,0.0,,,,,,,,,0.0,
O=S(=O)(NCCN1CCCC1)c1cccc2cccnc12,CID5308344,,0.0,0.0,,,,,,,,,,,,,0.0,
Cc1nc2ccccc2c2oc(C(=O)NCCN3CCN(C)CC3)cc12,CID5308345,,0.0,,,,0.0,0.0,,,,,,,,,,
CCn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21,CID5308348,,0.0,,,,0.0,0.0,,,,,,,,,,
CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC,CID3235749,,,0.0,,,,,,,,,,,,,,
Clc1ccc(SCCCCn2ccnc2)cc1,CID2922879,,0.0,0.0,0.0,,,,,,,0.0,,,,,0.0,0.0
O=C(O)C1C2C=CC(C2)C1C(=O)Nc1nccs1,CID2829243,,,,,,,,,,0.0,,,,,,,
O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccccc1F,CID16188465,,,,,,,,,,,,,,0.0,,,
CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O,CID539696,,,,0.0,,,,,,0.0,,,0.0,,,,0.0
COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2,CID2086295,0.0,,,,0.0,,,,,,,,,,,,
O=C(NCCCNC(=O)NC1CCCCC1)NC1CCCCC1,CID2960168,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,
CC(=O)Nc1nonc1NC(=O)CSc1ncn[nH]1,CID3241923,,,,0.0,,,,,,,,,,,,,
COc1ccc(-n2nnc3c(SCC(=O)N4CCCc5ccccc54)ncnc32)cc1,CID3237545,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C,CID2388600,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,
S=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12,CID949744,,,,,,,,,,,,,,0.0,,,
O=c1oc2ccccc2c(Cl)c1CN1CCCCC1,CID768390,,,,,,,,,,,,,,0.0,,,
COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl,CID4244376,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1,CID849810,,,,,,,0.0,,,,,,,,0.0,,0.0
COc1ccc(CNC(=O)CSc2cccc3cccnc23)cc1,CID948433,,,,,,0.0,,,,,,,,,,,
O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCC2,CID3242663,,,0.0,,,,,,,,,,,,,,
C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1csc(N)n1,CID4068947,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c2c1C(=O)N(Cc1ccccc1)C(=O)C(C)(C)C2,CID1899121,,,,,,0.0,,,0.0,,0.0,0.0,,,,,
CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1,CID827832,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/C1CCCCC1)c1ccccn1,CID4175133,,,,,,,,,,,0.0,,,,,,
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccs1,CID2337553,,,,,,,,,,,,,,0.0,,,
c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1,CID956345,,,0.0,0.0,,,,,,,0.0,,0.0,,,,0.0
O=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21,CID2341018,,,,,,,,,,,,,,,0.0,,
COc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1,CID2586931,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c(S(=O)(=O)Nc2ccc[nH]c2=O)c(C)c1,CID672551,,0.0,,0.0,,,,,,,,0.0,,,,,
Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1,CID2116211,,0.0,,,0.0,,,,,,,,,0.0,,0.0,
O=C1CC(N2CCC(C(=O)N3CCCCC3)CC2)C(=O)N1,CID2979075,,0.0,0.0,,,,,0.0,,,,0.0,,,,,
Cc1ccc(CNC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,CID9551492,,,,,,,,,0.0,,,,,,,,
Cn1cccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2cccn2C)C1=O,CID9551497,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cnn(CCOC(=O)Cc2cccs2)c1NC(=O)Cc1cccs1,CID3243119,,,,,0.0,,0.0,,,,,,,,,,
O=[n+]1c2c(n([O-])c3c1CCC3)CCCC2,CID657779,,,,,,,,0.0,,0.0,,,0.0,,,,
O=c1[nH]c2ccccc2n1C1=CCCC1,CID657774,,,,0.0,,,,,0.0,,,0.0,,,,,
Cn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,CID657772,,0.0,,0.0,,,,,,,0.0,,,,,,
CC(C)C1=C2OC(N)=C(C#N)C(C#N)=C2C(C)CC1,CID661642,,,,0.0,,,,,,,,,,,,0.0,
O=C1OCC=C1NNC(=O)c1cccnc1,CID753163,,,,,,,,,,,,,,,0.0,,
O=C1CN(c2ccc(Cl)cc2)C2(CCCCC2)S1,CID759145,,,,,,,,,,,,,,0.0,,,
Cn1nnc2cc(C(=O)N3CCSCC3)ccc21,CID976794,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCO2,CID1254809,,,,,,,,,0.0,0.0,,0.0,,,,,
CC1(C)CC(=O)C2(CC3=C(CC(C)(C)CC3=O)O2)C(=O)C1,CID625855,,,,,,0.0,,0.0,,,,,,,,,
O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,CID3242249,,,,,,,,,,,,,,,,,0.0
O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1,CID656023,,,,0.0,,,0.0,,,,,,,,,,0.0
c1cncc(-c2nnc(-c3cccnc3)nn2)c1,CID656025,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC2)cc1,CID656024,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,,
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC,CID656027,,0.0,,,,,,,,,,,,,,,
O=C(CC1NC(=O)NC1=O)NC1(C(=O)NC2CCCCC2)CCCCC1,CID3242242,,,,,,,,,,,0.0,,0.0,,0.0,,
COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,CID3242244,,0.0,0.0,,,,,,,,,,,,,,
Cc1csc2nc(CNC(=O)c3ccco3)cn12,CID3237333,,,,0.0,0.0,,,0.0,,,,,0.0,,,0.0,
O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,CID1302124,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C(C(=O)NC2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1,CID4594935,,,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1,CID7196833,,,,,,,,,,,,,,0.0,,,
COc1cc(=O)[nH]c(=O)n1C(=O)Cc1ccccc1,CID750201,,,,0.0,,,,,,,,,0.0,,,,
O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1,CID779866,,,,,,,,,,,0.0,,,,,,
Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12,CID1242715,,,0.0,,0.0,,,,,0.0,,,,,,0.0,
COc1ccc(C2=NN=C/C2=C\NNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,CID5432276,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1,CID1242719,,,,0.0,,,,0.0,0.0,,,,0.0,,,,0.0
CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc2c1c(=O)n(C)c(=O)n2C,CID3188047,,,,,,,,,,,,,,0.0,,,
COc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1O,CID16187908,,,,,,,,,,,,,,0.0,,,
Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCCC3,CID2455742,,,,,,,,,,,,,,0.0,,,
CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,CID1244711,0.0,0.0,,,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,,
O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1,CID2977885,0.0,0.0,,0.0,,,,0.0,,,,,,,0.0,,0.0
CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1,CID1503465,0.0,,,0.0,,0.0,0.0,,,,0.0,,0.0,,,0.0,
O=C(NC1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,CID3926427,,,,,,,,,,,,,,,0.0,,
O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,CID3840963,,,,,,,,,,,0.0,,,0.0,,,
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1cccc(Cl)c1,CID5144634,,,,,,,,,,0.0,,,,0.0,,,
O=C1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CN1,CID2975486,0.0,0.0,,0.0,,,,,,,0.0,,,,,,
Cc1cc(C)c2c(N)c(C(=O)NCC3CCCCC3)sc2n1,CID2348672,,,,,,,,,,,0.0,,,,,,
O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2,CID3240486,,0.0,0.0,,,,0.0,,,0.0,0.0,0.0,,,,,0.0
O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,CID647752,,,0.0,,0.0,,,,,0.0,,,,,,0.0,
COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1,CID2886776,,,,,,,,,,,0.0,0.0,,,,,
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,CID1253396,,,,,,0.0,,,,,,,,,0.0,,
O=C(Sc1nnnn1C1CCCCC1)c1cccs1,CID805012,,,0.0,0.0,,,,,0.0,0.0,,,,,,,
Cc1sc(NC(=O)c2ccco2)c(CN2CCCCC2)c1C,CID1523536,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,,
CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1,CID766247,0.0,,0.0,0.0,,,,,,,,,,,0.0,,
O=Cc1c(Cl)[nH]c(=O)n1-c1ccccc1,CID766246,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1,CID2999829,0.0,0.0,0.0,,,,0.0,,,,0.0,,0.0,,,,
Nc1c(S(=O)(=O)c2ccccc2)cnc2c(-c3ccc(F)cc3)cnn12,CID1477934,,,,,,0.0,,,,,,,,,,,
Cc1ccc(O)c(C(=O)c2cc(C#N)c3nc4ccccc4n3c2)c1,CID1484504,,,,,,,,,,,,,,0.0,,,
CCN1CCCC1CN/C=C1/C(=O)N(c2ccccc2)C(=O)c2ccccc21,CID5390075,,,,,,,,,,0.0,,,,,,,
CC(C)(C)NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,CID16191100,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(C(=O)CNC(=O)C2COc3ccccc3O2)n1,CID658839,,,,0.0,0.0,,0.0,,,,,,0.0,,,,
c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1,CID2565061,0.0,,0.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,
O=C1C=C(NCC2CCCO2)CC(c2ccccc2)C1,CID2866426,,,,0.0,,0.0,,,,,,,,,,,0.0
Cc1cc(C(=O)N/N=C/c2cccnc2)c(C)o1,CID847609,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1,CID650330,0.0,,,,,,,0.0,,,0.0,,0.0,,,,0.0
Cc1noc(C)c1CSc1nc(=O)c(C)n[nH]1,CID648437,,0.0,,,,,,,,,,,,,,0.0,
O=c1[nH]c(=S)[nH]c2sccc12,CID3603393,,,,,,,,,,,,,,,0.0,,
Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12,CID652797,,0.0,0.0,,,,,0.0,,,,0.0,,,,,0.0
O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,CID2234132,,,,,,,,,,,,,,,,,0.0
COC(=O)C1CCN(C(=O)N2CCOCC2)CC1,CID652792,,,,,,,,,,,0.0,,,,,,
c1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,CID666318,0.0,0.0,,,,,,,,,,,,,0.0,,
c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1,CID2243296,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,,,
CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O,CID666313,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(COc1cccc2ccccc12)NCc1ccccn1,CID835741,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c2c(n1)nn1c(NCCCN3CCOCC3)cc(C)nc21,CID666316,,0.0,0.0,,,,,,,,,,,,,,
O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCC1,CID3238709,,0.0,,,0.0,,,0.0,0.0,0.0,,,,,0.0,,0.0
Cc1ccc(CCN2CC(C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1,CID3238702,,,,,,,,,,,,,,0.0,,,
COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1,CID1291609,,,,,,,,,,,0.0,0.0,,,,,
O=C(NCc1cccnc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,CID654799,,,,0.0,,,,0.0,,,,,0.0,,,0.0,
Cc1ccnc(NC(c2ccsc2)c2ccc3ccc(C)nc3c2O)c1,CID2944453,,,,,,,,,,,,,,,0.0,,
Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccncc1,CID980315,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,0.0,0.0,
Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1,CID714484,,,,,,,,,,0.0,0.0,,,,,,
COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,CID2109484,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0,,0.0
O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,CID2109482,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,0.0,,0.0
Cc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1,CID653689,,0.0,,0.0,,0.0,,,0.0,,0.0,,,,0.0,,0.0
CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1,CID653684,0.0,,,,,,,,,,,,,,,0.0,0.0
Cc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1,CID2103225,,,,,,,0.0,,,,0.0,,,,,,
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C1CCCCC1,CID2603081,,,,,,0.0,,,,,,,,,,,
OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccccc2c2ccccc21,CID655222,,,0.0,,,,,0.0,,,0.0,,0.0,,,,0.0
O=C(CSc1nc2ccccc2o1)NCC(=O)c1ccccc1,CID654173,0.0,,0.0,,,,,,0.0,,,,0.0,,,,
CN1CCN(C(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1,CID3690582,,0.0,,,,,,,,,,,,,,,
O=C(N1CCOCC1)C12CC3CC(C1)CC(C(=O)N1CCOCC1)(C3)C2,CID2728838,,,,,,,,0.0,,,,,,,,,
O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1,CID969985,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(Cl)nc1)N1CCCc2ccccc21,CID822466,,,,,,,,,,,,,,,0.0,,
O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1,CID2383047,,,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,0.0
O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc2ccccc2c1)CC3,CID831037,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCCC4)c23)cc1,CID1262888,,,,0.0,,,,,,,,,,,,,
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)cc1,CID1262889,,,,0.0,,0.0,,,0.0,,0.0,,,,,,
Cc1cc(C)c(NC(=O)CN2CCC(NC(=O)NC3CCCCC3)CC2)c(C)c1,CID3220765,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4ncc3c2n(C)c1=O,CID1087003,,,,,,,0.0,,,0.0,,0.0,,,,,
CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C,CID2979863,0.0,,0.0,,,,,0.0,0.0,,,0.0,,,0.0,,0.0
Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12,CID1247035,,,,0.0,,,,,,,0.0,,,,0.0,0.0,
CC1=NOC2(C)N=C3N=CNN3C(c3ccccc3)C12,CID5389080,,,,,,,0.0,0.0,,,,,,,,,
Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O,CID663236,,,,,,,,,,0.0,,,,,,,
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)ccc21,CID663237,,,0.0,,0.0,,,,,,,,,,,,
CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12,CID2265381,,,,,,,,,0.0,,,,,,,,
CS(=O)(=O)N(Cc1nnc(-c2cccs2)o1)c1ccc(Cl)cc1F,CID2496339,,,,0.0,,,,,0.0,0.0,,,,,,,0.0
Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1,CID2690421,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2,CID596162,,,,,,,,,,,,,,0.0,,,
COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccc(C)cc1,CID5347392,,,,,,0.0,,,,,,,,,,,
CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S,CID3150881,,,,,,,,,,,,0.0,,,,,
O=C(O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,CID771943,,,,,,,,,,,,,,0.0,,,
CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,CID1078678,,,,,,,,,0.0,,,0.0,,,,,
O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,CID1078676,,,,,,,,,,,,,,,0.0,,
CC1(CC(=O)NN/C=C2\C=C([N+](=O)[O-])C(=O)C=C2O)OCCO1,CID5410765,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCCCC1,CID664763,0.0,,0.0,,0.0,0.0,,,,,,,,,,,0.0
O=C(Oc1cccc2c(OC(=O)N3CCOCC3)cccc12)N1CCOCC1,CID1080740,,,0.0,,,,,,0.0,,,,0.0,,0.0,,
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1,CID2157349,,,,,,,0.0,,0.0,,0.0,0.0,,,,,0.0
O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCN(c2ccccc2)CC1,CID662083,0.0,,0.0,0.0,,,,,,0.0,,,0.0,,,,0.0
O=C(NCCN1CCCC1)C1CC(=O)N(C2CCCCC2)C1,CID3243689,,,0.0,,,,,,,,,,0.0,,,,
CCOC(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,CID3243688,,,,,,,,,,,0.0,,,,,,
S=C(Nc1ccccc1)Nc1ccccc1NC(=S)Nc1ccccc1,CID1047128,,,,,,0.0,,,,,,,,,,,
CCn1c(=O)c2c3c(sc2n(C)c1=O)CCC3,CID662089,,,,0.0,,,,,,,,,,,,,0.0
Cc1cc2c(s1)CCCCC(=O)N2,CID869388,,,0.0,,0.0,,,,,,,,,,,,
O=C(NCC1CCCO1)C1CCC(=O)N1CCc1ccccc1,CID3241684,,,,,,,,,,,,,,0.0,,,0.0
CCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1,CID3241680,,,,,,0.0,,0.0,0.0,,,,,,,,0.0
c1ccc(CNn2c(N3CCOCC3)nc3ccccc32)cc1,CID869380,0.0,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1,CID3241689,,,,,,,,,,0.0,,,,,,0.0,0.0
CN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1,CID2876347,,,,,,,,,,0.0,,,,,,0.0,0.0
c1cnc(SCCCOc2ccc3ccccc3c2)nc1,CID2948925,,,,,,,,,,,,0.0,,,,,
O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,CID4830872,,,,,,,,,,,,,,0.0,0.0,,
Cc1nn(-c2ccccc2)c2c1C(O)n1c(nc3ccccc31)S2,CID2999191,0.0,,,,,0.0,,,,,,,0.0,,,0.0,
CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl,CID2999194,0.0,,,,,,,,,,,,,,,0.0,
CCn1cnc2c1c(=O)n(Cc1nnc3n1-c1ccccc1SC3)c(=O)n2Cc1ccccc1,CID2999195,0.0,,,,0.0,,,,,,0.0,,,,,,
CCn1ncc(C2=NOC(C(=O)NCCc3ccccc3)C2)c1C,CID3242359,0.0,0.0,,,,,,0.0,,,,,,,,,
O=C(COc1ccc(-c2ccccc2)cc1)N1CCCC1,CID1090725,,,,,,,,,,,,,,,0.0,,
O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1cccs1,CID2121322,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccnc2)nc1,CID5050437,,0.0,,0.0,0.0,,,0.0,,,,,,,,,
O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCC2)CCCCC1,CID3239061,,0.0,0.0,,,,,,,,0.0,,,,,,
O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID3239066,0.0,0.0,,0.0,0.0,0.0,,,0.0,,0.0,,,,,,
COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1,CID3239064,,,0.0,,0.0,,,0.0,,,,,,,,,0.0
Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1,CID3239065,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,0.0
CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)C1CCCCC1,CID2219100,,,,,,,0.0,0.0,,,,,,,,,
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nncs1,CID2531998,,,,,,,,,,,,,,0.0,0.0,,
Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O,CID3241064,0.0,,,,,,0.0,0.0,,,,,,,,,
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1,CID2193325,0.0,,,,,,,,,,,,,,,,
O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,CID3189957,,,,,,,,,0.0,,,,,,,,
OCc1nc2ccccc2n1CC(O)Cn1ccc2ccccc21,CID2967179,,,,0.0,0.0,,,,,,,,0.0,,,,
Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C(N)=O,CID2568311,0.0,,,,,,,,,,,,,,,,
O=C(c1cccs1)N1CCC(c2ccccc2)C1,CID2908197,,,,,,,,,,,0.0,,,,,,
COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)cc1,CID2937166,,,,,,0.0,,,,,,,,,,,
COc1ccc(OCCNS(=O)(=O)Cc2ccccc2)cc1,CID2317140,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1,CID976529,,,,0.0,,,0.0,0.0,,0.0,,,0.0,,0.0,,
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1,CID658118,0.0,,,,,,0.0,,0.0,,,,,,,,
Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1,CID1944955,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1,CID685070,,,,,,,,,0.0,0.0,,,,,,,
O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1,CID2127774,0.0,,,,,,,0.0,0.0,0.0,,,0.0,,0.0,0.0,
COc1ccc(OC)c(S(=O)(=O)NCCc2cn3ccsc3n2)c1,CID5310092,,,,,,,,,,,,,,,,0.0,
Cc1ccc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2n1,CID1528132,,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,0.0,0.0
CCN(C(=O)CN1CC(C)OC(C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,CID4669697,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1,CID2532272,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCO2)s1,CID2959424,,,,,,,,0.0,,,,,0.0,,,,
Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1,CID1244268,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,,
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2,CID1287145,,,,,,,,,,,0.0,,,0.0,0.0,,
COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccs2)cc1,CID3245997,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
COc1ccc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)cn1,CID2093211,,,,,,,,,,,,,,0.0,,,
N#C/C(=C\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1,CID1566703,,0.0,,0.0,,,0.0,0.0,,,,,,,,0.0,
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCC3)cc2CC1C,CID3241266,,,,,,,,,0.0,,,,0.0,,,,
CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,CID2221764,,,,,,0.0,,,0.0,0.0,0.0,,,,,,
O=C(OCc1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2221761,,,,,,,,,0.0,0.0,,,0.0,,,,
CCN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1nc(=O)c2ccccc2[nH]1,CID2126024,,0.0,,,,,,,0.0,,0.0,,,,,,0.0
COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCN2CCN(C)CC2)cc1,CID2959837,,,,,,,0.0,,,,,,,,,,
Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)o1,CID2959831,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccccc1)c1ccc(OC2CSC2)cc1,CID2884826,0.0,,,0.0,0.0,,0.0,,,,,,,,,,
Cc1cccc(Nc2ccc(NCc3ccccc3)nn2)c1,CID6415561,,,,,,,,,,,,,,,0.0,,
O=C(CSCC(=O)NC1CC1)Nc1ccc2ccccc2c1,CID575516,,,,,,,,,,,0.0,0.0,,,,,
O=C(NCCCCc1ccccc1)c1ccc(Br)o1,CID1739888,,,,,,,,,,,0.0,0.0,,,,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1,CID660418,,,0.0,,,,,,,,,,,,,,0.0
C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CN1CCOCC1)c1ccccc12,CID660415,,,,0.0,,,,,,,,,,,,,
N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2,CID752158,,0.0,,,,,,0.0,,,0.0,,0.0,,,,
CN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O,CID549228,,,,,,,,,0.0,,,,,0.0,,0.0,0.0
c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1,CID3646030,,,,,,0.0,,,,,,,,,,,
Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1,CID662818,,,,,,,,,,,,0.0,,,,,
CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,CID662817,,,,,0.0,,,,,,,,,,,,
c1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1,CID2056174,,0.0,,,,,0.0,0.0,,,,,0.0,,,0.0,0.0
c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCO4)n12,CID2056177,,,,,,0.0,,,,,0.0,,,0.0,,,
Cc1[nH]c2ccccc2c1C(=O)CNc1nccs1,CID912279,,,,,,,,,,,0.0,,,,,,
CC(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,CID4596618,,0.0,,,,,,,,,,,,,,,0.0
c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12,CID2056178,,,,,,0.0,,,,,,,,0.0,,,
COc1ccc(/C=N/N2CCOCC2)cc1OCc1ccccc1,CID2365371,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1,CID3242110,,,,,,,,,0.0,,,,,,,,
CCCOc1ccc2cc(-c3ccccn3)c(=O)oc2c1,CID2351184,,,,,,,,,,,,,,0.0,,,
CC1CCCCN1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1,CID9551355,,,,,,,,,,,0.0,,,,,,
CC(=O)c1c(C)nn(C(=O)c2cccs2)c1C,CID712603,,,,,,0.0,,,,0.0,,0.0,0.0,,0.0,,0.0
Cc1cc(C)n(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)n1,CID2620664,,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,0.0,
Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(=O)[nH]c4)cc3)sc2c1,CID2367587,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,CID3235859,,,0.0,,0.0,,,0.0,0.0,,,,,,,0.0,
O=S(=O)(Nc1nc2ccccc2nc1NCCN1CCOCC1)c1cccc(Cl)c1,CID666487,0.0,0.0,,0.0,0.0,,,,,,,0.0,,,,,0.0
Cn1c(=O)[nH]c2cc3ccccc3cc21,CID3245006,,,,,,,,,,,,,,,,0.0,
O=C1c2cccnc2C(O)N1Cc1cccs1,CID3245005,,,,,,0.0,,,,0.0,,,,,,,
O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)NCC1CCCO1,CID3245001,,,,,0.0,,,,,,,,,,,0.0,
Cc1cccc(N2C(=O)CC(Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1,CID2905133,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(NC2CCCCC2)nc1=O,CID728166,,0.0,,,,,0.0,,,0.0,,0.0,0.0,,,,0.0
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2,CID2942858,,,,,0.0,,,,,,,0.0,,,,,
N=c1c2c3c(sc2ncn1Cc1ccccc1)CCCC3,CID741883,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccccc1)NCCSCc1ccco1,CID2287824,,,,,0.0,,,,,,,,,,,,
c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,CID1377542,,,,,,,,,,0.0,0.0,0.0,,,,,
COCCNC(=O)c1snc2ccc(Cl)cc12,CID2322451,,,,,,,,,,0.0,,,,,,0.0,0.0
CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,CID2972885,,,,,0.0,,,,,,,,0.0,,,,
Cc1ccc(/N=C2\Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)cc1,CID1440319,,,,,,0.0,,,,,,,,,,,
COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12,CID1298215,0.0,,0.0,,,,,,,,0.0,,,,,,
C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,CID890823,0.0,,,0.0,0.0,,0.0,,0.0,0.0,,,,,,0.0,
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(=O)c2ccccc2)c1,CID4108586,,,,,,,,,,,,,,,0.0,,
COCc1nnc(NC(=O)CCC2CCCCC2)s1,CID890827,,,,,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,CID2426857,,,,,,0.0,,,,,,,,,,,
Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,CID3237265,,0.0,,,,,,0.0,,,,,,,,,
O=C(CSc1nnc(NCc2ccccc2)s1)c1ccco1,CID2374045,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,
Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CC3CCC2C3)n1,CID2977962,0.0,0.0,,,0.0,,,,,,,,,,,,
O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,CID646329,,,,,0.0,,,0.0,,,,,0.0,,,,
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1,CID646326,,,,,,,,0.0,,,,,,,,,
O=S(=O)(NC1CCCCCCC1)c1cccs1,CID646324,,,,,0.0,0.0,0.0,,,0.0,,,,,,0.0,
O=C(NCC1CCCO1)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID646322,,,,0.0,,,,,,,,,,,,,0.0
COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12,CID646321,0.0,,,,0.0,,,,,,,,,0.0,,,
Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O,CID854084,,,,,,,,,,,,,,0.0,0.0,,
CC1CCc2nc(N)c(C#N)c(-c3cccn3C)c2C1,CID665564,,0.0,,0.0,,,0.0,,,,,0.0,,,0.0,0.0,
O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc2ccccc2cc1O,CID1219007,,,,,,,,,,,,,,0.0,,,
CC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1,CID1460372,,,,,,,,,,,,,,0.0,,,
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,CID18283,,,,0.0,,,0.0,,,,,,0.0,,,,
Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1,CID2555145,,,0.0,,,,,,,,,,0.0,,,,0.0
O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,CID2295665,,,,,,0.0,0.0,,,,,0.0,0.0,,,,
O=C1CC(c2cccnc2)=NN1c1ccc(Cl)cc1Cl,CID3282961,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,CID3236120,,,,0.0,,,,,,,,,,,,,
Cc1csc(OCc2ccc(C#N)cc2)n1,CID2531505,,0.0,,,,,,,0.0,,,0.0,,,,,0.0
Cc1nc2ccc(NC(=O)Cc3ccsc3)cc2s1,CID2550244,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)nc1C,CID3227934,,,,,,0.0,,,,,,,,,,,
O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCCC1,CID3240526,,,,,,,,0.0,,,,0.0,0.0,,,,0.0
O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccco1,CID647091,,0.0,,0.0,0.0,,,,,,0.0,,,0.0,,0.0,
Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)no1,CID666831,,0.0,,,,,,0.0,,,,0.0,,,,0.0,0.0
O=c1nc(N2CCc3ccccc3C2)[nH]c2c1CCC2,CID666830,,,,0.0,,,0.0,0.0,,,,0.0,,,,0.0,
O=N/C=C1/C=CC(C(=O)NCCCNC2CCCCC2)=CN1,CID5771362,,,,,,,,,,,,,0.0,,,,
O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1,CID2956825,,,,,,,,,0.0,,0.0,,,,,,
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1,CID2105938,,,,,0.0,,,,,0.0,,,,,,0.0,
O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCOCC1,CID2286301,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1,CID1295371,,,0.0,,,,,,,,,,,,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,CID1305820,0.0,0.0,,,1.0,,,,0.0,0.0,0.0,0.0,0.0,,,,
CC(=O)c1cccc(NC(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c1,CID2206813,,,,,,,,,,,,,,,0.0,,
O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1,CID979142,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccncc1,CID2342580,,,,,,,,,,,,,,0.0,0.0,,
O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccncc1,CID719198,,,,,,,,,,0.0,,,0.0,,,,
COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1,CID5971290,,,,,,,,,,,,,,,0.0,,
O=C1CSC(NC(=O)c2ccccc2)=N1,CID1356730,,,,,0.0,,0.0,0.0,,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID2946621,,,,,0.0,,,,,,,,0.0,,,0.0,
Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,CID5308137,0.0,,,,,,,,,,0.0,0.0,,,,,
COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,CID5308136,,,,,,0.0,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc21,CID5308133,,0.0,,0.0,,,,,,,,,,,,0.0,
Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,CID5308132,,,,,,,,,,,,,,,0.0,0.0,
O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2,CID2957770,,,,0.0,,,,,,,,,,,,0.0,
COc1cccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)c1,CID655182,,0.0,,,,,,,,,,,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(c2ncccn2)CC1,CID655181,,0.0,,,,0.0,0.0,,,,,,,,,0.0,0.0
O=C(Cc1cccs1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,CID655180,,,0.0,,,,,,,,0.0,,,,,,
COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1,CID645652,,,,,0.0,,,,,,,,,0.0,,,
Cn1c(SCC(=O)N2CCc3ccccc32)nc2cccnc21,CID645653,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,,0.0,
O=C(Nc1cccc(NC(=O)c2nccc3ccccc23)c1)c1ccco1,CID645650,,,,,,,0.0,0.0,,,,,,,,,0.0
COc1ccc(CCNC(=O)CSc2nnnn2Cc2ccc3c(c2)OCO3)cc1OC,CID645659,,,,,,0.0,,,,,0.0,,,,,,0.0
CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=N)N2O1,CID1836862,,,,,,,,,,,,,,0.0,,,
O=C1CN(c2nc3ccccc3n3cnnc23)CC(=O)N1CCc1ccccc1,CID5308793,,,,0.0,,,,,,,,,,,,,0.0
Cn1c(C(=O)N2CCCC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc2sccc21,CID5308796,,,,,,,,0.0,,,0.0,,,,,,
c1ccc2c(c1)NC(CN1CCOCC1)CO2,CID650697,,,0.0,,,,0.0,,,,,,,,,,
Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1,CID5309260,0.0,,,,,,,0.0,,,,,,,,,
O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccccc1,CID5309261,0.0,,,,,,,,,,,,,,,,
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccco1,CID2109767,,,,,,,,,,,,,,0.0,,,
N#CCn1nnc(-c2ccc3c(c2)OCO3)n1,CID828950,,0.0,0.0,0.0,,,,,,,,0.0,,,,,
Cc1nc2ccccn2c1C(=O)NCCCN1CCOCC1,CID647873,,0.0,,,,,0.0,0.0,0.0,,,,0.0,,0.0,,
O=C1CCN(C(=O)c2ccccc2)C2CCCCC12,CID2838945,,,,,,,,,,0.0,,,0.0,,,,0.0
CC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1,CID1599985,,,,,,,,,,,,,,0.0,,,
O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1,CID2126271,0.0,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0
COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1,CID671089,,0.0,,,,,,,,,,,,,,,0.0
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nc(OC)n1,CID1818542,,,,,0.0,,,,,,,0.0,,,,,
CC1=C(C)[N+](=O)C2CCCCC2N1[O-],CID2842236,,,,,,,0.0,,,0.0,,,0.0,,,,
CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O,CID757402,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)c2sc(NC(=O)C3CC3)nc2C1,CID3152380,,0.0,,,,0.0,0.0,,,0.0,,,0.0,,,0.0,
O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,CID2842230,,,,,,,,,,0.0,,,,,,,
COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1,CID3186680,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)c1cnccn1)c1ccncc1,CID829604,,,,,,,,,,,,,,,0.0,,
CC1=NN(C(C)C)C(=O)C1,CID929974,,,,,,,,,,,,,,,0.0,,
CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,CID3737197,,,,,,,,,,,,,,0.0,,,
CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12,CID1139890,,,,,,,,,,,,0.0,,,0.0,,
O=c1c2c([nH]c3ccccc13)CCCCCC2,CID607843,,,0.0,,,,0.0,,,,,,,,,0.0,0.0
COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1,CID4841451,,,,,,,,,,,,,,,0.0,,
Nc1ccc(C(=O)N/N=C/C2=C/C(=N/Nc3cccc4ccccc34)C=CC2=O)cc1,CID9549351,,,,,,0.0,,,,,,,,,,,
Cc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)cc1,CID1842888,,,,,,,,,,,,,,,0.0,,
O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O,CID2374894,,,0.0,,,0.0,,,,,,,0.0,,,,
O=c1[nH]c2c(c3c1CCCC3)CCCC2,CID2306217,,,,,,,,0.0,,0.0,,,,,,0.0,
O=S1(=O)N=C(N/N=C/C=C/c2ccccc2)c2ccccc21,CID12004438,,,,,,,,,,,,,,0.0,,,
CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21,CID2998128,,0.0,,,,,,,0.0,,,,,,,,0.0
O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3,CID2998124,,0.0,,0.0,0.0,,,,,,,0.0,,,,0.0,0.0
O=C(COc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2,CID2998125,,,0.0,,,,0.0,,,,,,,,,0.0,
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1,CID2998122,,,,,0.0,0.0,,,,,,,,,,,
O=C(c1ccc2c(c1)OCCO2)N(c1ccccn1)C1CCCCC1,CID2998121,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0,,,0.0,0.0
CCC1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2999258,,,,,,,,,,,,,0.0,,,,
O=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1,CID2999256,,0.0,,,,0.0,,,,0.0,,,,,,,
CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1CCS(=O)(=O)C1,CID2999254,,,,,,,,,,,,,0.0,,,,
CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1,CID2999253,,,,,0.0,,,,,0.0,,0.0,,0.0,,,
O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,CID5307249,0.0,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1,CID5307246,0.0,0.0,,,,0.0,,,,,,,,,,,
CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC,CID5307247,,0.0,,,,,,0.0,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21,CID5307245,0.0,,,,,,,,,,,,0.0,,,,0.0
O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccco1,CID5307243,0.0,,,,,,,,,,,,,,,,
Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21,CID3238236,,,,,,,,,,0.0,,,,,,,
O=C(NCc1cccs1)C1CCN(S(=O)(=O)N2CCCC2)CC1,CID3242699,0.0,0.0,,,0.0,,,,0.0,,,,,,,,
Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,CID3242698,,,,,0.0,,,,,,,,,,,0.0,0.0
COc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1,CID3242693,,,,,,,,,,,,,0.0,,,,
Cc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1,CID3242691,,,,,0.0,,,,,,,,,,,,
COc1ccc(C(CC(=O)Nc2nccs2)n2cccc2)cc1,CID3242690,0.0,,,,0.0,0.0,,,,,0.0,,,,,,
N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1,CID1979183,,,,0.0,0.0,,,,,,0.0,,,,,,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCC1=CCCCC1,CID3237540,,,,0.0,,,,,,,,,,,,,
Cc1ccc(CS(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1,CID3237547,,,0.0,,0.0,,,,0.0,,,0.0,,,,0.0,
O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,CID3237546,,,,,,,,,,,,0.0,,,,,0.0
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1,CID3241929,0.0,,,,,0.0,,0.0,,,,0.0,,,,,
Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cnccn1,CID2218950,,0.0,,,0.0,,,,,,,,0.0,,,,
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCc2ccncc2)CC1,CID16190892,,,,,,,,,,,,,,,0.0,,
CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC,CID16193545,,,,,,,,,,,,,,,0.0,,
Cc1ccn(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)n1,CID785582,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1,CID2972317,,,,0.0,0.0,,,0.0,,,0.0,,,,,0.0,0.0
CCn1cc(CNCc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)cn1,CID16192494,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1s/c(=N/C(=O)/C=C/c2ccccc2)n(C)c1C,CID7120760,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2cc(NC(=O)c3ccncc3)n[nH]2)cc1,CID846008,,,,,,0.0,,,,,,,,,,,
CC1(C)CC(=O)c2c(noc2-c2ccccc2)C1,CID709713,,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,
Cc1nc2ccc(NC(=S)Nc3cccc([N+](=O)[O-])c3)cc2nc1C,CID5344373,,,,,,0.0,,,,,,,,,,,
C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S,CID658832,,,,,0.0,,,,,0.0,,,,,,,0.0
CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2,CID658834,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,
CCOC(=O)c1sc(C)c(C(=O)NCCCN2CCOCC2)c1N,CID658837,,,,,,,,0.0,,,,,,,,,
COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1,CID2888544,,,,,,0.0,,,,,,,,,,,
CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C,CID709814,,,,0.0,,,0.0,,,0.0,,,,,,,
C/C(=N\NC(=O)c1nc2ccccn2c1C)c1cccc([N+](=O)[O-])c1,CID4604770,,,,,,,,,,,,,,,0.0,,
O=C(c1cccnc1Nc1ccc2c(c1)CCC2)N1CCOCC1,CID651142,,,0.0,0.0,,,,,,0.0,,0.0,0.0,,,,
Cc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O,CID3240840,,,,0.0,0.0,0.0,,,,,0.0,,,,,0.0,
Nn1c(SC/C=C/c2ccccc2)nnc1-c1cccnc1,CID2034924,,0.0,,0.0,,,0.0,,,,,,,,,0.0,
O=C(Nc1nn[nH]n1)c1cccc(Oc2ccccc2)c1,CID2352157,,0.0,,,,,,,,,0.0,,,,,,
O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(c2ccccc2)CC1,CID1242096,0.0,,,,,,,0.0,,,,,,,,,0.0
Cc1ccccc1OCC(=O)NNC(=O)CCN1C(=O)c2ccccc2C1=O,CID1586454,,,,,,,,,,,,,,,0.0,,
CC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O,CID2887657,,,,0.0,,,,,,0.0,,,,,,,
O=C(N1CCN(C(=O)C23CC4CCC(CC(C4)C2)C3)CC1)C12CCC3CC(CC(C3)C1)C2,CID2887656,,,,,,0.0,,,,,,,,,,,
Cc1nc(CC(=O)Nc2nc(C(C)(C)C)cs2)cs1,CID2524078,0.0,,,,0.0,,,,0.0,0.0,,,0.0,0.0,0.0,,
COC(=O)c1sccc1NC(=O)c1ccoc1C,CID744056,,,,,0.0,0.0,,,0.0,,0.0,,,0.0,,,
O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1,CID2212364,0.0,0.0,0.0,0.0,,,,,,,0.0,0.0,,,,,0.0
Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3243503,,,0.0,,0.0,,,,,,,,,,,,
CC1Cc2ccccc2N1C(=O)CCn1c(=O)sc2ccccc21,CID3163780,,,0.0,,,,0.0,,,,,,,,,,0.0
Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)s1,CID4260895,,0.0,,0.0,,,,,,,,,,,,,
Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1,CID535852,,,,,,,,,,,0.0,,,,,0.0,
CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccnc4)ccc1c23,CID1534875,,,,,,,,,0.0,,0.0,,,,,,
CCOC(=O)Cn1cc(-c2ccccc2)nn1,CID1228917,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,,
Nc1nc(C2CC2)c(Sc2sc(N)nc2C2CC2)s1,CID2057144,,,,,0.0,,,,,,,,,,,,
Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-],CID16196824,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccco3)sc2C)cc1,CID2573206,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2,CID665044,0.0,,0.0,,,0.0,,,,,0.0,,0.0,,,0.0,
O=C(Nc1cccnc1)c1cc2c(ccc3ccccc32)o1,CID805423,,,,,0.0,,,,,0.0,,,0.0,0.0,,0.0,0.0
Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3Cc3ccccc3)n2C)n(C)c1=O,CID1276577,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2C1c1cccc(OC)c1OC,CID2925959,,,0.0,0.0,0.0,,,0.0,,,,,,,,,
CCc1cc2c(=O)[nH]c(N3CCOCC3)nc2s1,CID852927,,,,,,,,,,0.0,,0.0,,,,,
CCN(C(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C1CCS(=O)(=O)C1,CID15945265,,,,,,,,,,,,,,,0.0,,
CCc1ccccc1NC(=O)CN(C)Cc1nc(N)nc(Nc2ccccc2C)n1,CID2557692,,,0.0,,,,,,,,,,,,,0.0,
Cc1ccc(NC(=O)C(=S)NCc2ccco2)cc1,CID670584,,,,,,,,,,,,,,,0.0,,
CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21,CID839786,,,,,,,,,,,,,,0.0,,,
CCC1(c2ccccc2)C(=O)NCNC1=O,CID4909,,,0.0,0.0,,,0.0,,,,,,,,,,
S=C(NC1CCCC1)N1CCOCC1,CID892364,,,,,,,,,,,,,,0.0,,,
COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,CID2098693,,,,,,,,,,,,,,0.0,,,
CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2)CC1,CID3245909,,,0.0,,,0.0,,0.0,,,,,,,,0.0,
COc1ccc(CCNc2nc(=O)cc(C)[nH]2)cc1OC,CID728243,,,,,,,,,0.0,,,0.0,,,,,
O=c1ccnc(NCCc2ccccc2)[nH]1,CID728246,,,0.0,,,,,0.0,,0.0,,0.0,,,,,
Cc1cc(=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]1,CID728245,0.0,0.0,,0.0,,,,0.0,,,,,,,0.0,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,CID16187705,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)CN=C1Nc1ccccc1,CID3214093,,,,,,,,,,,,0.0,,,,,
Cn1nccc1C(=O)NCCN1C(=O)OC(C)(C)C1(C)O,CID573225,,0.0,,0.0,,,,,0.0,,,,,,,,
CCC(c1nnnn1C(C)(C)C)N(Cc1cc2cccc(C)c2n2nnnc12)C1CCCC1,CID3216831,,,,,,,,,,,0.0,,,,,,
Cc1n[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1,CID1481850,,,,,,0.0,,,,,,0.0,,,,,
COc1cccc(Cn2c(=O)c3ccccc3n3nc(C)cc23)c1,CID1481851,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1,CID1481854,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,CID2951243,,,,,,,,,,,,0.0,,,,,
COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCc2ccccc2)C1=O,CID667092,,,,,0.0,0.0,,,,,,,,,,,
CCOc1ccc(OCC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1,CID654347,0.0,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(Nc1ccc2c(c1)CCC2)C1CCCN(c2ncccn2)C1,CID654340,,0.0,,,,,,,,,,,0.0,,,,
Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)n1CCc1ccccc1,CID654349,0.0,,0.0,,,,,0.0,,,,,,,,0.0,
Cc1c(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C,CID4337844,,,,,,,,,,,,,,0.0,,,
COC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1,CID558422,,,,,0.0,,0.0,,0.0,,,,,,,,0.0
O=c1[nH]ncc(N2CCCCC2)c1Cl,CID248673,,,,,,,,,,,,,,,0.0,,
c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13,CID380629,,,,,,,0.0,,,,,,,,,0.0,
O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2,CID2862827,,,,,,,0.0,,,,,,0.0,,,,0.0
CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1,CID1263503,,,,,,,,,,,,,,,0.0,,
COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl,CID1263508,,,,0.0,,,,,,,,,,,,,
c1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1,CID664519,,0.0,,,0.0,,,,,,,0.0,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12,CID2101615,0.0,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,,,
Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc2s1,CID2101612,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(O)N1Cc1ccc2c(c1)OCO2,CID3691062,,,,,,0.0,,0.0,,,,,0.0,,,0.0,
CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1,CID1255139,,,,,0.0,,0.0,,,0.0,0.0,,0.0,,,,
CC(=O)Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)COC(C)(C)C3,CID1250429,,,,,,,0.0,,0.0,0.0,,,,0.0,,0.0,
Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,CID4882811,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(Cl)cc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,CID1259105,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2c(c1)OCO2,CID2204573,,,,,,,,,,,,,,0.0,,,
O=C(CC(=O)NCc1cccnc1)NCc1cccnc1,CID653026,,0.0,,,,,,,,,,0.0,,,0.0,,
CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1,CID653027,,,,0.0,,,,0.0,0.0,,0.0,,,,,0.0,
Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1,CID2155767,,0.0,,0.0,,,,,,,,,,0.0,,0.0,0.0
O=C(CSc1nnc(-c2ccco2)o1)N1CCN(c2ccccc2)CC1,CID2155765,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1,CID665640,0.0,,,,,,,,,,,,,,,0.0,
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,CID2206591,,,,,,,,,,0.0,,,,,,,
COc1ccc(S(=O)(=O)NC(C(=O)N2CCC3(O)CCCCC3C2)c2ccccc2)cc1,CID665649,,,,,0.0,,,,,,,,0.0,,,,
O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,CID1259463,0.0,,0.0,,0.0,,,,,,,,0.0,,0.0,0.0,
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1,CID648004,,,,,,,,,,,,,0.0,,,,
Cc1cc(NS(=O)(=O)c2cccs2)no1,CID648006,,,,,0.0,0.0,,,,0.0,,,,,,,
Cc1ccc(Cn2c(NS(=O)(=O)c3ccccc3)nc3ccccc32)cc1,CID1489441,,,,,,,,,,,,,,0.0,,,
N#Cc1nc(Cc2ccccc2)oc1N1CCCC1,CID829934,,,,,,,,,,,,,,,0.0,,
C1=Nc2ccccc2/C1=C1/CSC(NC2CC2)=NN1,CID5873211,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1,CID2905898,,,,,,,,,,,,,,,,0.0,
O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3,CID2229949,,,,,,,,,0.0,0.0,,0.0,,,,,
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,CID5265,,,0.0,,,,,,,,0.0,,,,,,
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc32)C1,CID3236961,,,,0.0,,0.0,,,,,,,,,,,
Cc1ccccc1-n1c(SCc2ccccn2)nc2nnc(C)c-2c1N,CID3236968,,0.0,0.0,,0.0,,,,,,,,,,,0.0,
O=C(NCc1cccs1)C1CCN(C(=O)NCc2ccccc2)CC1,CID3222750,,,,,,,,,,,0.0,,,,,,
Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2,CID4123229,,,0.0,,,,,,,,,,,,,,
COc1ccc(/C=C2\SC(=N)N(c3nccs3)C2=O)cc1OC,CID1416668,,,,,,,,,,,,,,0.0,,,
CC(C)C(c1nnnn1C(C)(C)C)N1CCOCC1,CID3193641,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)nc(NC(=O)CSc2nnnn2-c2ccccc2)n1,CID888613,,0.0,,,0.0,,,,,,,,,,0.0,,
Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,CID2224482,,,0.0,,0.0,,,,0.0,,,,,0.0,0.0,,
O=C(Nc1ccccc1)OCN1C(=O)c2ccccc2C1=O,CID680704,,,,,,0.0,,,,,,,,,,,
CCn1c(SCC(=O)NNC2=c3ccccc3=NC2=O)nnc1-c1ccc(C(C)(C)C)cc1,CID5776268,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(-c2cc(=O)n(C)c(=O)n2C)n1,CID659637,,0.0,,,,,,,0.0,,,,0.0,,,,0.0
Cc1cc(C(=O)Nc2ccon2)cs1,CID1246798,,,,0.0,0.0,,,,,,,,0.0,,,,
O=C(NCc1ccco1)c1cnc2ccccn2c1=O,CID5310240,,,0.0,,,,0.0,0.0,,,,,,,,,
O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1,CID651441,,,0.0,,,,,0.0,,,,,,,,,
CC/N=C1/S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CC,CID1812011,,,,,,0.0,,,,,,,,0.0,0.0,,
O=C(NC1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,CID5308074,,,,,,0.0,0.0,0.0,,,,,0.0,,,,
OC(c1ccccc1)(c1ccccc1)c1ccncc1,CID74177,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NC4CCCCCC4)cc3C2=O)CC1,CID5308078,,,,,,,,0.0,,,,,,,,,
O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID5308079,,,,,,0.0,,,,,,,,,,,
CCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,CID4839537,,,,,,,,,,,,,,,0.0,,
COCCN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,CID2482554,,,,,,,,,,,,,,,0.0,,
CCc1ccc(CCC(=O)Nc2nc(CC(C)=O)ns2)o1,CID645751,0.0,,,0.0,,,,,0.0,0.0,,,,,,,0.0
O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccc(N2CCOCC2)cc1,CID645750,,0.0,,0.0,0.0,,,,0.0,,,,,,,,
Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1,CID645756,0.0,,,0.0,,0.0,,,,,,,,,,,0.0
Cc1ccn2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc2c1,CID645754,0.0,,,,,,0.0,0.0,,,,,,,,,
c1cncc(-c2nnc3sc(C4CCCCC4)nn23)c1,CID664303,,,,0.0,0.0,,0.0,,,,0.0,,,,,,
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OCO3)cc1,CID2429545,,,,,0.0,0.0,0.0,,0.0,,,,,,,,
CC(=O)C1=C(Nc2ccc(C)cc2)CC(C)(O)C(C(C)=O)C1c1ccco1,CID658546,,,,,,,0.0,0.0,,,,,,,,0.0,
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1,CID658547,,0.0,,,,,0.0,,,,,,,,,,0.0
CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1,CID658540,,,0.0,,,,,,,,,,,,,,
O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1,CID658541,,,,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,0.0
Cc1cc2c(ccc3[nH]onc32)n1,CID658543,,,,,,,,0.0,,,,,,,,,
CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccccn2)s1,CID650716,,,,0.0,0.0,,,,,,0.0,,0.0,,,,
O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2529852,,,,,0.0,,,,,,,,,,,,
COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1,CID648854,,0.0,,,,,,,,0.0,,,,,,,
Cn1nnc2cc(C(=O)NCc3ccco3)ccc21,CID977007,,0.0,0.0,0.0,,,,,0.0,,,0.0,0.0,,,0.0,
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1cccs1,CID2440442,,,,,,,,,,,,,,0.0,,,
O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,CID648858,,,0.0,,,,,,,,,,,,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccncc1,CID3155348,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1C(=O)N(O)CC1c1cccc(Oc2ccccc2)c1,CID3732928,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,CID3238321,,,,,,,,0.0,,,,,,,,0.0,0.0
O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2087430,,,,,0.0,,,,,,0.0,,,,,,
Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1,CID668614,,0.0,0.0,,,,,,,0.0,0.0,,,,0.0,,
CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1,CID3711299,,,,,,0.0,,,,,,0.0,,,,,
CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1,CID3946061,,,,,,0.0,,,,,,,,,,,
C=CCn1c(-c2cccc3ccccc23)n[nH]c1=S,CID941868,,,,,,,,,,,0.0,,,,0.0,,
C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1sc(N)nc1C,CID5738848,,,0.0,,,,,,,,,,0.0,,,,
O=c1nc(N2CCc3ccccc3C2)[nH]c2c1CCCC2,CID1970901,,,,0.0,,,0.0,,,,,,,,,0.0,
Cc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1,CID1237189,,,,,,,,,,,,0.0,,0.0,0.0,,
CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12,CID756377,,,,0.0,,,0.0,,,0.0,,,0.0,0.0,,,0.0
Cc1cc(SCc2ccccc2)nc(=O)[nH]1,CID743213,,0.0,,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
S=C(NCCc1ccccc1)NN=C1CCCCCC1,CID5179339,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1,CID2480797,,,,,,,,,,,,0.0,,,,,
COc1ccccc1/C=N/NC(=O)CCn1cnc2ccccc21,CID946182,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1,CID1807044,,,,,,0.0,,,,,,,,,,,
CCOc1ccccc1N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1,CID2421979,0.0,0.0,,,,0.0,0.0,,,,,,,,,,
C=CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21,CID1973683,,,,,,,,,,,,,,,0.0,,
COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O,CID705937,0.0,,,0.0,,,,,0.0,,0.0,,0.0,,,,
Cc1cccc(CN2CCc3c(OCC(=O)NCc4ccco4)cccc3C2=O)c1,CID2152214,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCOCC2)cc1,CID3236574,,,,,,,,0.0,,0.0,0.0,,0.0,,,,
COc1ccc(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)cc1S(=O)(=O)N1CCOCC1,CID5638151,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccco1,CID4321359,0.0,,,,0.0,,,,,,,,0.0,,,,
O=C(NCCN1CCCCC1)c1ccc2c(c1)OCCO2,CID869141,,0.0,,,,,0.0,0.0,,0.0,,,,,,0.0,0.0
O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1,CID3245291,,,,0.0,,,,,,,,,,,,,
O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2[nH]cnc12,CID4139010,,,,,,,,,,,,,,,0.0,,
CCC1(CC)C(=O)N=C(NCCc2c[nH]c3ccccc23)NC1=O,CID3245298,,,,,,0.0,,,,,,,,,,,0.0
Cc1cc(N2CCCCC2)nc(NCc2ccccc2)n1,CID950649,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1,CID1788993,,,,,,,,,,,,,,0.0,,,
O=C1OCC2=C1C(c1ccc3c(c1)OCO3)Sc1ccccc1N2,CID2891760,,,,,0.0,,,,,,,,,,,0.0,
Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)C2CCS(=O)(=O)C2)cc1,CID4894105,,,,,,,,,,0.0,0.0,,,,,,
O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,CID1576690,,,,,,,,,,,,,,0.0,0.0,,
COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCc3ccco3)c(C)c2c1=O,CID3245476,,,,,0.0,,,,,,0.0,,,,,,
O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCN1CCCC1,CID3245478,,,0.0,,,,,,,,,,0.0,,,,
COc1cccc(CN2CCNC(=O)C2CC(=O)N(Cc2cnn(C)c2)C(C)C)c1,CID16192516,,,,,,,,,,,,,,,0.0,,
Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,CID661959,,,,0.0,0.0,,,0.0,,,,,,,,,0.0
CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1,CID661958,,,,,,,,,0.0,0.0,,,,0.0,,,
O=c1cc(N2CCCCC2)nc2n1CCCS2,CID661956,,0.0,,,,,,,,0.0,,,,,0.0,,0.0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2)n1,CID1306224,,,,,,,,,0.0,0.0,,,,,,0.0,
Nc1nc(NC(=O)Cc2ccccc2)nn1-c1ccccc1,CID661952,,0.0,,0.0,,,,,,,,,,,,,
c1coc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1,CID661951,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,,0.0,0.0,,
COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccs2)cc1,CID993469,,,,,0.0,,0.0,,,,,,,0.0,0.0,,
Cc1ccc(NC(=O)CN(C)C(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1,CID4967439,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1,CID2095288,,0.0,,0.0,0.0,,,,,,,,,0.0,0.0,,
Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1,CID3240373,,,,0.0,,,,,0.0,,,,0.0,,,,0.0
O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1,CID3240370,0.0,0.0,,0.0,,,,,,,,,,,,0.0,0.0
Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2,CID2986656,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc12,CID991824,,,,,0.0,,,0.0,,,0.0,,,,,,
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,CID1428603,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,,,,,0.0,
c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1,CID854635,,,,,,,,,,,,,,0.0,,,
O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccccc1)c1cccs1,CID3211236,,,,,,,,,,,,0.0,,,,,
O=C1Oc2ccccc2C(=O)/C1=C/c1c[nH]c2ccccc12,CID5291977,,,,,,0.0,,,,,,,,,,,
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ncccn2)CC1,CID655006,,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(OC)c(C2CC(=O)Nc3c2c(=O)nc2nc[nH]n32)c1,CID5296215,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)C1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1,CID2621380,0.0,,,,,,,0.0,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2nnc3ccccn23)no1,CID2241109,,,,,,,,,,,,,,,0.0,,
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,CID1190351,,,0.0,0.0,,,,,0.0,,0.0,,0.0,,,,
O=C(CCNS(=O)(=O)c1cccs1)NCc1cccs1,CID3240953,,,,,0.0,,,,0.0,,,,0.0,,,,
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1,CID664821,,,0.0,0.0,0.0,,0.0,0.0,,,,,,,,0.0,0.0
COc1ccccc1CN1CC(C(=O)NC2CCCCC2)CC1=O,CID3240955,,,,,,0.0,,,,,,,,,,,0.0
CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,CID3240959,,0.0,,0.0,0.0,,,,0.0,,,,,,,,
O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21,CID376106,,,,,,,,,0.0,,,,,,,,
Cc1c(C)n(C(=O)CSc2nncn2C)c2ccccc12,CID751840,,0.0,,0.0,,,,0.0,,0.0,,,,,,,0.0
CSc1nsc(SCC(=O)Nc2nc3ccccc3s2)n1,CID1966389,,,,,,,,,,,,,,0.0,,,
Cc1cn2c(-c3ccc(Cl)cc3)nnc2s1,CID715542,,,0.0,0.0,0.0,,,,,,,,,,0.0,,
N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,CID2943319,,,,,,0.0,,,,,,0.0,,,,,
COc1cccc(/C=N/n2nnc3c(cnn3-c3ccccc3)c2=O)c1,CID848887,,,,,,0.0,,,,,,,,,0.0,,
Cc1ccc2cc3c(N)c(C(=O)N4CC(=O)Nc5ccccc54)sc3nc2c1,CID1442716,,,,,,0.0,,,,,,,,,,,
O=C(NC(=S)NCc1ccccc1)C1CCCCC1,CID886471,,,,,,,,,,,,0.0,,,,,
CCn1cc(Cl)c(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)n1,CID1012567,,0.0,,,,,0.0,,,0.0,,0.0,,,,0.0,
O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1,CID1565334,,,,,,,,,,0.0,,,0.0,,,0.0,
COc1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1OC,CID3228049,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2ccc(SCC(=O)N3c4ccccc4CC3C)nn2)cc1OC,CID3228046,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1nnc(C)o1,CID767604,,,,,0.0,,0.0,,,,,,,,,,
Cn1c(=O)c2cc(NC(=O)c3ccccc3Cl)c(=O)oc2n(C)c1=O,CID2380024,,0.0,,,,,,,,,,,,,0.0,,
O=C(c1ccc2c(c1)OCO2)N1CCOCC1,CID785894,,,,,,,,,,0.0,,,,0.0,,,
Nc1ncn(C(=O)c2ccco2)n1,CID661164,,,,0.0,,,0.0,0.0,0.0,,,,0.0,,,,
COC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1,CID661160,0.0,,,,,,,,0.0,,0.0,0.0,,,,,0.0
O=S(=O)(c1cccs1)n1cnc2ccccc21,CID2870318,,0.0,0.0,0.0,,0.0,0.0,,,,,,,0.0,0.0,,
Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,CID3582870,,,,,,,,,,,,0.0,,,,,
O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308632,,,,,,,,,,,,,,,,0.0,
Nc1nc(-c2ccco2)nc(N2CCCCC2)n1,CID618598,0.0,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,
CS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1,CID1189521,,,,,,,,,,,,,,,0.0,,
O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1,CID1189526,,,,,,,,,,,,0.0,,,,,
O=C(COc1cccc(Oc2ccccc2)c1)Nc1ncccn1,CID2348112,0.0,,,,,,,0.0,0.0,,,,0.0,,0.0,0.0,
O=C(O)CCCCCNc1nc(=O)c2c(ncn2Cc2ccccc2)[nH]1,CID660059,,0.0,,,,,0.0,,,,,,,,,,
CC(C)(C)C1=C2C(=NC(N)=C(C#N)C2c2cccnc2)ON1,CID5771293,,,,,,,,0.0,,,,,0.0,,,,
COc1ccccc1C(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,CID1072112,,,0.0,,,,0.0,,,,,,0.0,0.0,,,0.0
COc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1,CID1246224,0.0,,,0.0,,,0.0,,,,,,,,0.0,,
Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C,CID1246228,0.0,0.0,0.0,0.0,,,0.0,,,,,0.0,0.0,0.0,,,
Nc1cc(=O)nc(SCC(=O)NNC(=O)Cc2ccccc2)[nH]1,CID3169075,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnc(C)s1,CID2018334,,0.0,,0.0,,,0.0,,,,,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1,CID662436,,,,,0.0,,,,,,,,,,,,
Cc1nc2sc(C(c3ccco3)N3CCC(C)CC3)c(O)n2n1,CID5062560,0.0,,,,,,,0.0,,,,,0.0,,,,
c1coc(-c2nnc3sc(C4CCCCC4)nn23)c1,CID663145,0.0,0.0,0.0,0.0,,,0.0,,,,,,,0.0,,,
O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21,CID654463,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2,CID654460,0.0,,,,,,,0.0,,,0.0,,,,,0.0,
Cc1c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cccc1-c1nc2ncccc2o1,CID1363832,,,,,,0.0,,,,,,,,,,,
O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2080327,,,0.0,,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2c(Cl)cnn2C)cc1,CID1755970,,,,,,,,,0.0,,,0.0,,,,,
CC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,CID5309398,0.0,,0.0,,,0.0,0.0,,,,,,,,,,0.0
O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1,CID2273874,,,,,,0.0,,,,,,,,,,,
CCn1nnnc1Oc1ccc(Cl)cc1,CID1289595,0.0,0.0,,,,,0.0,,,,,,,,,0.0,
CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1,CID664492,,,,,,,,,,,0.0,,,,,,
Cn1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)c2ccccc2c1=O,CID1292653,0.0,0.0,,0.0,,,,,,,0.0,0.0,,,,,0.0
O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCC1,CID2088134,,,,,,,,,,,0.0,,,,,,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1,CID1245960,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc2nc(NC(=O)Cn3cnc4c(=O)n(C)c(=O)n(C)c43)sc2c1,CID2206419,,0.0,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3238006,,,,,0.0,,,,,0.0,,,0.0,,,0.0,0.0
C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1,CID3238004,,,,,0.0,,,,,,0.0,,0.0,,,,
Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)s1,CID687985,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,CID2997849,,,0.0,,,0.0,,,0.0,,0.0,,0.0,,,,
O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1,CID2997847,,,,,0.0,0.0,,,,,,,,,,,
O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,CID2997841,,0.0,,,0.0,,,,,,,,,,,,0.0
O=C(NCc1cccnc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,CID2997843,0.0,,,0.0,0.0,,,,0.0,,,0.0,,,0.0,,0.0
CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,CID4332654,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,CID2226189,,,,,,,,,,,0.0,,,0.0,,,
N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2,CID646706,,,,,,,,,,,0.0,,,,,0.0,
CN(c1ccc(OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccccc1,CID2109186,0.0,,,,,,,0.0,,,,,,,,,
CCN1CCN(CCCNc2ncnc3nc[nH]c23)CC1,CID2155089,,,,,,,,,,0.0,,,,,,,
O=c1[nH]c(=O)n(CCO)c2nnn(Cc3ccccc3)c12,CID563007,,,,0.0,,,0.0,,,,,0.0,0.0,,,,
Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,CID822915,,,,,,0.0,,,,,,0.0,,,0.0,,
COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1,CID661033,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,,
Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1,CID2231322,,,0.0,0.0,,,,,0.0,,,,0.0,,0.0,,
O=c1[nH]c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2[nH]c1=O,CID3242004,,,,,0.0,,,,,0.0,,,,,,,
Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1,CID3242002,,,,,,,,0.0,,,,,,,,0.0,
Cc1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C,CID1085594,,,,,,,0.0,,,,,0.0,,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCc1ccco1,CID1085593,,0.0,,,0.0,,,,,,,,,0.0,0.0,0.0,
O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(N2CCCCCC2)s1,CID11957196,,,,,,0.0,,,,,,,,,,,
O=c1oc2c3c(nn2c2ccccc12)CCCC3,CID797861,,0.0,,0.0,,,,,,,,,0.0,,,0.0,0.0
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1,CID2096414,,,0.0,,0.0,,0.0,,,,,,,,,,
Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1,CID972659,,0.0,,,,,,,,0.0,0.0,,0.0,,0.0,0.0,0.0
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCC(C)CC2)n1,CID1871599,,,,,,,,,,,,0.0,,,,,
CN(C)c1nc(-c2ccccc2)c2cnn(Cc3ccccc3)c2n1,CID872386,,0.0,0.0,,,,,,,,,,0.0,,,,
Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccccc1,CID2462624,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cnc2ccccc2c1)c1ccco1,CID644708,,,,0.0,,0.0,,,,,,0.0,,,,,
Cc1cc(=O)nc(SC(C(=O)c2ccccc2)c2ccccc2)[nH]1,CID2789714,,,,,,0.0,,,,,,,,,,,
O=C(Cn1cncn1)N/N=C/c1cccc2ccccc12,CID947912,,,,,,,,,,,,,,0.0,0.0,,
CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-],CID665392,,,,0.0,,,0.0,,,,0.0,,,0.0,,,
O=c1[nH]n(Cc2ccccc2)c2ccccc12,CID75181,,,,,,0.0,,,,,,,,,,,
CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,CID2038224,,,,,,,,,0.0,,,0.0,,,,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21,CID3237137,,0.0,,0.0,,,,,,,,,0.0,,,,
CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1,CID3237133,,,0.0,,0.0,,,,0.0,,,,,,,0.0,
O=C(NCc1ccccn1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,CID3241570,,,,0.0,,,,,0.0,0.0,,,,,,,
CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,CID3237139,,,,,,,0.0,,0.0,,,0.0,,,,,
CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,CID2085064,,,,,,,,,,,,,,0.0,,,
Cc1cc2oc(=O)cc(COC(=O)Cn3cnnn3)c2cc1C(C)C,CID2549699,,0.0,,,,,,,,,,,,,,,
O=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1,CID1009581,,,,,,,,,0.0,0.0,,,,,0.0,,
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCCO2,CID652847,0.0,,,0.0,,,,0.0,,,,,0.0,,,,0.0
O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCC1,CID2157644,0.0,,0.0,0.0,0.0,,,,,,,0.0,0.0,,,0.0,0.0
c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1,CID655095,,,,0.0,,,,,,,,,,,,,
c1ccc(/N=C2\N=C(Nc3ccccn3)c3ccccc32)nc1,CID2335342,,,,,,,,,,,0.0,,,,,,
O=C(NCCc1c[nH]c2ccccc12)Nc1cccc2ccccc12,CID895289,,,,,,,,,0.0,,,0.0,,,,,
CCn1cc(C(=O)NC2CCc3ccccc32)c(=O)c2ccc(C)nc21,CID651366,,,,,0.0,,,0.0,0.0,,,,0.0,,,,
Cc1cc(NC2C3CC4CC(C3)CC2C4)n2nnnc2n1,CID651364,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,0.0,,,,,
O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1,CID2564674,,,,,,,,0.0,,,,,,,,,0.0
c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1,CID2564678,0.0,,,,0.0,,,,,,,,0.0,0.0,,0.0,
O=C(COc1ccc2ccccc2c1)Nc1cccc2cccnc12,CID598857,,,,,,,,,,,,0.0,,,,,
Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N,CID598854,,,0.0,,0.0,,,,,,,,,,,0.0,
O=C(CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)c1ccc(Cl)cc1,CID1488927,0.0,,0.0,0.0,0.0,,,,,,,0.0,0.0,,0.0,,
CCOC(=O)c1ccc(CNS(=O)(=O)c2c(C)ccc3nsnc23)o1,CID1096077,,,0.0,,0.0,,0.0,,,0.0,0.0,,0.0,,,,
COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1,CID2888191,,,,,,0.0,,,,,,,,,,,
Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,CID2378098,0.0,,,0.0,,,,,,,0.0,,0.0,,,,0.0
CN1C(=O)C(=CNC2C(=O)C3(C)CCC2C3(C)C)C(=O)N(C)C1=O,CID5389940,,0.0,,,,,0.0,,,,,,0.0,,,,
CN(C)CCN/C=C1\C(=O)NC(=O)N(C2CCCCCC2)C1=O,CID5389946,,,,,,,,0.0,,,,,,,,,
O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C/NCC1CCCO1,CID5389945,,,,,,,,0.0,,,,,,,,0.0,
CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccco3)ccc2O1,CID5389949,,,,0.0,,,,0.0,,,,,0.0,,,,
O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)NC1CCCCC1,CID2155866,0.0,,0.0,,0.0,,,,,,0.0,0.0,0.0,,,0.0,
O=C1CC(=O)N(Cc2cccs2)C(=O)N1,CID650254,,,0.0,,,,,,,,,,0.0,,,,
O=C(NCCCN1CCCC1=O)c1cc(=O)c2ccccc2o1,CID2346191,,,,,,,,0.0,,,,,0.0,,,,
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,CID1075762,,,,,,,,,0.0,,,,,,,,
O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1,CID3207101,,,,,,,,,0.0,,0.0,0.0,,,,,
Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)c1,CID16194832,,,,,,,,,,,,,,0.0,,,
CC(NC1CCCCC1)=C1C(=O)c2ccccc2C1=O,CID872693,,,,0.0,,0.0,,,,,,,,,,,0.0
CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21,CID2123091,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2c(ncn2CCCNC2=CC(C)(C)CC(=O)C2)n(C)c1=O,CID2965227,,0.0,0.0,,,,,,,,,,,,,,
Cc1ccnc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,CID5308551,,0.0,,,,,,0.0,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1,CID5308557,0.0,,0.0,,,,,,,,,,,,,,
CCCN1C(=O)c2cc(C(=O)NCCc3cccc(C)c3)ccc2C1O,CID5308555,0.0,,,,,,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)C2)CC1,CID5308554,0.0,,,,,,,,,,,,,,0.0,,
CCCCNc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1,CID2998545,,,,,,,,0.0,,,,,0.0,,,,
O=C1CCCc2sc3c(c2N1)CCCCC3,CID602122,,,,0.0,0.0,0.0,,,,,,,0.0,,,,
COc1ccc(C)cc1-n1nnnc1SCc1csc(C)n1,CID2608909,,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,0.0
Cc1ccc(SCc2cc(=O)nc(N3CCN(Cc4ccccc4)CC3)[nH]2)cc1,CID1265885,0.0,,,,,,0.0,0.0,,,0.0,,0.0,,,0.0,
CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2nccn2CC)CC1,CID16191340,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CC1,CID2097776,,,,,,,,,,,,,,0.0,0.0,,
N#Cc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1,CID2998986,,,0.0,,,,,,,,,,,,,0.0,
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21,CID2998988,,,0.0,,,,,0.0,,,,,0.0,,,,
CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,CID4136215,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCn4c3nc3ccccc34)C(C)C)cc2s1,CID5309609,,,,0.0,,,,,,0.0,,,,,,,
O=C(NCc1ccco1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,CID5309600,,,,,,0.0,,,,0.0,,,0.0,,,,
Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1CCc1ccccc1,CID5309601,0.0,,,,,0.0,,,,,,,,,,,
Cn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n(C)c3ccccc3c21,CID5309603,,,0.0,,,,,,,,,,,,,,
Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C,CID5309604,0.0,,,,,,,,,,,,,,,,
CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1,CID5285253,,,,,,,,,,,0.0,,,,,,
O=C(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,CID2831224,,,,,,,,,0.0,0.0,,,,,0.0,,
c1csc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)c1,CID650568,0.0,,,,,,,0.0,0.0,,,,0.0,,,0.0,
O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2,CID1254489,,,,,,,,,,,0.0,,,,,,
Cc1ccc2nc(NCc3ccccc3)c(C=O)c(=O)n2c1,CID1536275,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,CID3906325,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)CSc2nnc(SCC(=O)c3ccc(OC)cc3)n2-c2ccccc2)cc1,CID1034020,,,,,,0.0,,,,,,,,,,,
Cc1nonc1OCCn1nnnc1N,CID650563,,0.0,,,,,,,,,,,,,,,
O=C(Nc1cccnc1)C1COc2ccccc2O1,CID2877313,,,,,,,,,,0.0,,,,,,,
COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1,CID2116215,,,0.0,,,,0.0,,,,,,,,,,
O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID2332761,,,,,0.0,,0.0,,,,0.0,,0.0,,,,
CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21,CID16189301,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(=O)N1n1c(=O)[nH]c2ccccc2c1=O,CID891840,,,0.0,,,,,0.0,,,,,0.0,,,,0.0
CCC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O,CID4294195,,,,,,,,,,,,0.0,,,,,
O=c1c2ccccc2ncn1C1CCCCC1,CID891848,0.0,0.0,,,,,,0.0,0.0,,,,,0.0,0.0,0.0,
CCOC(=O)c1c(C)[nH]c(NC(=O)N2CCOCC2)c1C,CID959487,,,,0.0,,,,,0.0,,,,0.0,,,,0.0
Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O,CID2084090,,,,,,,,,,0.0,,,,,,0.0,0.0
CC(C)CN1C(=O)NC(NC(=O)c2cccnc2)(C(F)(F)F)C1=O,CID662187,0.0,,,,,,,,,0.0,,,,,,,
c1cncc(CNc2ccc3c(c2)OCO3)c1,CID2543250,,,,,,,,,,0.0,,,,,,,
CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,CID1946186,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=NN(c2ccc(OC)cc2)C(c2ccccc2)CC1=O,CID3360206,,,,,,,,,,,,0.0,,,,,
Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12,CID2109636,,0.0,,,0.0,,,,,,,,0.0,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)c1C,CID5742486,,,,,,,,0.0,,,,,0.0,0.0,,,
c1coc(C2N=c3ccccc3=C3Nc4ccccc4N32)c1,CID5742485,,0.0,,,,,,,,,,,,,,,
CCN1C(=O)/C(=C\NCCN2CCOCC2)SC1=S,CID5389777,,,,0.0,,,,,,,,0.0,0.0,,,,
COc1ccc(C2=CS/C(=C(\C#N)C(=O)CSc3nccn3C)N2)cc1OC,CID5742483,,,,,,0.0,,,,,,,0.0,,,,
O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1,CID1092014,,,,,,,,,,,,,,,0.0,,
NNS(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,CID1486976,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1,CID863239,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,CID2202556,,0.0,,0.0,,,0.0,,,,,,,,,0.0,
Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1ccccc1)c1nnnn12,CID1466429,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)c1c(COc2ccccc2)oc2ccc(O)cc12,CID780040,,,,,,,0.0,0.0,0.0,,,,,,,0.0,
O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,CID12005250,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12,CID3238113,,0.0,0.0,,,,,,,,,,,,,0.0,0.0
CC(C)(C)N1NC2(CCCCC2)NC1=S,CID705090,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1,CID1391394,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(c1Br)=C(NN1C(=O)c3ccccc3C1=O)C(=O)N=2,CID1048587,,,,,,,,,,,,0.0,,,0.0,,
c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1,CID848721,,,0.0,,0.0,,,,,,,,,,,0.0,
c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1,CID848720,,,,,,,0.0,,,,,,,,,0.0,
Cc1nc2ccccc2n1CC(=O)NCCN1CCOCC1,CID848727,,,,,,,,,,,,0.0,,,,,
Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1,CID1115921,,,,,,,,,,,,,,,0.0,,
O=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1,CID950941,,,,,,,,,0.0,,0.0,,,,,,
CN(C)/C=C1/Nc2ccccc2C1=O,CID664055,,,,,,,,,,,0.0,0.0,,,,,
Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31,CID660118,0.0,0.0,,0.0,0.0,,,,,,,,,,,,
O=C(Nc1ccccn1)c1ccc(=O)[nH]n1,CID660112,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1,CID660113,,,0.0,,,,,,,0.0,0.0,,0.0,,,,
CCCc1nn(C)c2c1C(c1ccncc1)C(C#N)=C(N)O2,CID660117,,0.0,0.0,,,,0.0,,,0.0,,,,,,0.0,
COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1,CID753568,,,0.0,0.0,,,,0.0,,0.0,,0.0,,,,,
CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1,CID646839,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,,,,0.0,
O=C(/C=C/c1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,CID5341375,,,,,,0.0,,,,,,,,,,,
N#Cc1cccc(-n2nnnc2-c2ccccn2)c1,CID646830,,0.0,0.0,,0.0,,,,,,,,,,0.0,,
O=S1CC/C(=N\O)c2ccccc21,CID849499,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1,CID842577,,,,,,,,,,,,,,0.0,,,
CCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1,CID842571,,,,,,,,,,,,,,,0.0,,
O=C1C=CC(Br)=C/C1=C\Nc1ccc2[nH]ncc2c1,CID5407558,,,,,,,,,,,,,,,0.0,,
CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,CID1492723,,,,,,,,,0.0,,0.0,,,,,0.0,0.0
O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1,CID5307482,0.0,,,,,,,0.0,,,,,0.0,,,,
CCC(C)(C)NC(=O)CN(CCc1cccc(C)c1)C(=O)c1csnn1,CID3222309,,,,,,,,,,,,,,,0.0,,
CC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2-c2ccccc2)C1c1ccccc1,CID2947864,0.0,0.0,0.0,,,,,,,,0.0,,,,,0.0,
O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1,CID651194,,,0.0,,,,,0.0,0.0,,,,,,,,0.0
O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc2c(c1)OCCO2,CID5310032,,,,,,,0.0,0.0,,,,,,,,0.0,
OC1(c2ccccc2F)CCN(Cc2nnnn2CCc2ccccc2)CC1,CID650166,,0.0,,,,,,,,0.0,,0.0,,,,,
O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,CID650165,,,,0.0,,,,0.0,,0.0,,,,,,0.0,
COc1ccc(NC(=O)C2CCCN2c2ccc(OC)c(OC)c2)cc1OC,CID650163,,,,,,,,,,,,,,,,,0.0
CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,CID650160,,0.0,,0.0,,,,,,,0.0,,,,,0.0,
O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,CID650168,,,,,,,,,,,,0.0,,,0.0,0.0,
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2)cc1,CID1106266,,,,,,,,,,0.0,,,,,,,
C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1,CID3431317,,,,,,,,,,,,0.0,,,,,
CCc1c(C#N)c(N)nc(SCC(=O)OCc2ccccc2)c1C#N,CID1067782,,,,,,,,,0.0,0.0,,,,,,,
CCOC(=O)c1cc2occc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,CID655869,,0.0,,0.0,,,,0.0,0.0,,,,,,0.0,,
CCOc1ccccc1OCc1nn2c(COc3ccccc3)nnc2s1,CID2215035,0.0,,,,,,,0.0,,,,,0.0,,,0.0,
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1,CID3238597,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0
CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1,CID3238590,,,,,,,,,0.0,,0.0,,,,,,
O=C(O)C1C2C=CC(O2)C1C(=O)NCCCn1ccnc1,CID3238593,,,,0.0,,,,,,0.0,,0.0,,,,,
Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,CID3238599,0.0,0.0,,,,,,,,,,0.0,,,,,0.0
CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,CID655860,0.0,,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,,,,
O=C1CCC(=O)c2oc3ccccc3c2N1,CID594943,,,,,,0.0,,,,,,,0.0,,,0.0,
NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1,CID2141383,,0.0,,,0.0,0.0,,,,,,,,,0.0,,
COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1,CID1214672,,,,,,,,,,,,,,,0.0,,
O=C(OCCCC(=O)N1CCOCC1)c1ccccc1,CID658750,,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1,CID4563378,,,,,,,,,,,0.0,,,,,,
CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C,CID1252889,,,0.0,,0.0,,,,,,,,,,0.0,0.0,
Cc1csc(NC(=O)CSc2nnc3ncccn23)n1,CID653439,,,,,,,0.0,,,,,,,,,,
Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C,CID5044706,,0.0,,,,,,0.0,,,,,,,,,
CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)c2cnccn2)C1,CID653434,,,,,,0.0,,,,,,,,,0.0,,
COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O,CID3235622,,,,0.0,,,,,0.0,,,,,,,,
CC(/C=N/Nc1nc(=O)cc(C)[nH]1)=C\c1ccccc1,CID732428,,,,,,,,,,,,,,0.0,,,
COc1cc2[nH]c(=O)n(C3CCCCC3)c(=O)c2cc1OC,CID695287,,,,,,,,,0.0,,0.0,0.0,,,,,
CSc1sccc1/C=N/NC(=O)c1ccncc1,CID1206815,,,,,,,,,,,,,,0.0,,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1,CID1298712,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,
Fc1ccccc1COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,CID1521319,,,,,,,,,,,0.0,,,,,,
O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1,CID1355312,,,,,,,,,,,0.0,,,,,,
COc1ccc(CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,CID4202110,,,,,,,,,,,,,,0.0,,,
CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,CID4841765,,,,,,,,,,,,,,0.0,,,
Cc1csc(=N)n1Cc1ccccc1,CID1100270,,,,,,,,,,,,,,,0.0,,
Cc1oc(N/C=C2\C(=O)C=Cc3ccccc32)c(C#N)c1C,CID5414258,,,0.0,,,0.0,0.0,,,,,,,,,,
Nc1nnc(CCC2CCCCC2)s1,CID750686,,,,,,,,0.0,,,,,,,,,0.0
O=C(Nc1nnc(-c2ccc(Cl)s2)o1)C1CC1,CID2104574,,,,,,,,,,,,,,,0.0,,
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C,CID5389610,,,0.0,,,,,,,,,,,,,,
O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,CID652627,,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,0.0,0.0,,,
Cc1ccc(N2C(=O)NC(=O)/C(=C\NC3CCCCC3N)C2=O)cc1C,CID5389618,,0.0,0.0,,,,,,,,,,,,,,
CCOC(=O)c1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N,CID2965302,,,,,,,,0.0,,,,,,,,,0.0
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2ccccn2)n1,CID4570071,,,,,,0.0,,,,,,,,,,,
N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1,CID663485,0.0,,,,,,0.0,,,,,0.0,,,0.0,,0.0
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,CID646009,,,,,0.0,,,,,,0.0,,,,,0.0,
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,CID646007,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,
COc1cc(-n2cnnn2)ccc1S(=O)(=O)N1CCOCC1,CID646005,,0.0,,0.0,,,,,,,0.0,,,,,,
CC(c1ccccc1F)n1cc(C(=O)Nc2ccc3nc[nH]c3c2)nn1,CID646002,,0.0,,,,,,,,,0.0,,,,0.0,,0.0
CC1Cc2ccccc2N1C(=O)C1CCCCN1S(=O)(=O)c1ccccc1,CID3440155,,,,,,,,,,,,,,0.0,,,
CC(C)(C)c1nnc(NN/C=C2\C=C(Br)C=CC2=O)n(N)c1=O,CID6289422,,,,,,,,,,,,,,0.0,,,
CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccn3)CC2)nc1=S,CID2941178,,,,,0.0,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)c1c(C2CCN(C(=O)OCC)CC2)nc2ccccn12,CID5307178,,,,0.0,,,,,,,,,,,,,
CN1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1,CID5307176,0.0,,0.0,,,,0.0,0.0,,0.0,,,0.0,,,0.0,
O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1,CID5307171,,,,,,,,0.0,,,,,0.0,,,,
c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21,CID657435,0.0,,,0.0,0.0,,,,,,,,,,,0.0,
COc1ccc(C(=O)CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,CID657431,,,,,,,,0.0,,,,,,,,,
COC(=O)c1ccc(N2C(=O)CC(Sc3n[nH]c(C)n3)C2=O)cc1,CID3869509,,0.0,,,,,,,,,,0.0,,,,,
CN1C(=O)NC(c2ccccc2)C2=C1CN(Cc1ccccc1)C2=O,CID657439,0.0,,,,,,0.0,,,0.0,,,,,,,
O=S(=O)(Nc1ncn[nH]1)c1ccc2ccccc2c1,CID965236,,,,0.0,,,,,,,,,,,,0.0,
O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,CID5308073,0.0,,,,,,,,,,,,,,,0.0,
COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1,CID2301845,0.0,0.0,,0.0,0.0,,0.0,,0.0,,0.0,,,,0.0,,
O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1CC1CCCO1,CID551366,,,,,,0.0,,,,,,,,,,,
O=C(NCC1CCCO1)c1ccc(C(=O)NCC2CCCO2)cc1,CID551361,,,,0.0,,,,,,0.0,,0.0,0.0,,,,0.0
CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,CID976757,,0.0,,,,,,,0.0,,0.0,,,,,0.0,0.0
O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,CID647351,0.0,,,,,0.0,0.0,,,,,,0.0,,,,0.0
O=C(CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1)NC1CCCCC1,CID647354,,,,,0.0,0.0,,0.0,,,,,,,,,
O=C(Nc1ccccc1)NC1CCN(Cc2nnnn2C2CCCCC2)CC1,CID647359,,,,0.0,,,,,,0.0,0.0,,,,,0.0,
Cc1cc(-c2nnc(SCC(=O)NC3CCCC3)o2)no1,CID647358,,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,,0.0,
Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C,CID655535,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,,,0.0,0.0
CN(C)C(CNC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1,CID3000171,0.0,,,,0.0,,,,,0.0,,,,,,0.0,
O=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1,CID584305,,0.0,0.0,,,,,,,,,,0.0,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID656345,,,,,0.0,,,,,,,,,,,,
O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1,CID656342,0.0,,,0.0,,,,,,,,,,,,,
CCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccncc1,CID656343,0.0,,0.0,,,,0.0,,,,0.0,,,,,0.0,0.0
CSc1nc(=O)cc(Cc2ccccc2)[nH]1,CID467329,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1,CID734492,,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,,0.0,
Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1,CID734491,,,0.0,0.0,,0.0,,0.0,,,,,,,0.0,,
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,CID3245647,,,0.0,,,,,,,,,,,,,,
O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1,CID3245646,,,0.0,,,,,,,,,,,,,,0.0
Cc1noc(C)c1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,CID3245642,,,,,,,0.0,0.0,0.0,,,,0.0,,,,
CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1,CID3242776,,0.0,,0.0,,,,,0.0,,,,,,,0.0,0.0
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccnc1,CID648097,0.0,0.0,,,0.0,,,,,0.0,,,,,,,
Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1,CID1357768,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1,CID2121573,0.0,,,,,,,0.0,0.0,0.0,0.0,0.0,,,,,
CSCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,CID16189224,,,,,,,,,,,,,,0.0,,,
COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccccc3n2)c1OC,CID16189226,,,,,,,,,,,,,,,0.0,,
O=C(NCC(c1cccnc1)N1CCOCC1)c1cccs1,CID3242773,,0.0,,,0.0,,,,,,0.0,,,,,,0.0
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1,CID1306472,,,,,,,,,,,0.0,0.0,,,,,
Cc1nc(C)n(CC(O)COc2ccc3c(c2)CCC3)n1,CID2962047,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,
O=c1c2c3c(sc2nc2n1CCCS2)CCCC3,CID658557,,,,,,0.0,,,,0.0,,,,,,,
COc1ccc2[nH]c3c(=O)n(/N=C/C4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1,CID12005728,,,,,,,,,,,,,,,0.0,,
O=C(OCC(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID1272600,,,,,0.0,0.0,,,,,0.0,,,,,,
Cn1c(/C=C/N2CCOCC2)c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,CID2237636,,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0
CCn1c(COc2ccccc2C)nnc1SCC(=O)NC1CCCC1,CID652319,0.0,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,,0.0,,0.0,0.0
O=C(NCCN1CCOCC1)c1cccs1,CID652318,,0.0,,0.0,0.0,,0.0,,,,,,,,,,
O=C(Cc1cccs1)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1,CID652312,,0.0,,,,,,,,,0.0,,,,,0.0,
COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1,CID652311,0.0,0.0,,,,0.0,0.0,,,0.0,,0.0,0.0,,,,0.0
O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1,CID3244111,,0.0,,,,,,,,,,,,,,0.0,
O=C1OCc2cc(NC(=O)C3COc4ccccc4O3)ccc21,CID5307951,,,,,,,,,,,,,,,,0.0,
COc1ccccc1C1C2=C(COC2=O)Nc2cc3c(cc21)OCO3,CID5260641,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,CID2010820,,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,,0.0
O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,CID704436,,,,,,,,,,,,,,0.0,,,
Cc1nonc1OCCCNc1ccc([N+](=O)[O-])cc1Cl,CID2833321,,,,,,0.0,,,,,,,,,,,
Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1,CID2549330,,,,0.0,0.0,,,,0.0,0.0,,,,,,,
CS(=O)(=O)Nc1ccc(C(=O)NCCSC2CCCCC2)cc1,CID2228090,,,,,,,,,,0.0,0.0,,,,,,
O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2,CID3240725,,,,,0.0,,,,,,,,,,,,
O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2,CID3240723,,0.0,,,0.0,,,,0.0,,0.0,,0.0,,,,
O=C(NC1CCCC1)C1CC(=O)N(C2CCCCCCC2)C1,CID3240722,0.0,,,,,,,,,,,0.0,0.0,,,,0.0
COc1ccccc1CN(Cc1nc(=O)c2ccccc2[nH]1)S(=O)(=O)c1ccc2ccccc2c1,CID1454213,,,,,,,,,,0.0,,,,,,,
O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12,CID3240728,,,,0.0,,,,0.0,,,,0.0,,,,,
Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],CID2094369,,,,0.0,,,,,,0.0,,0.0,,,,0.0,0.0
Nc1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)s1,CID2220155,,,,,0.0,,,,0.0,,,,,,,,
COc1ccc(Nc2nc(N3CCCC3)nc3ccccc23)c(OC)c1,CID1281119,0.0,0.0,,,,,,0.0,,,0.0,,,,,,
O=C(CC1NCCc2ccccc21)Nc1ccc(Cl)cc1,CID3778533,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)nc(SCC(=O)N2CCCCCC2)[nH]1,CID2357965,,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,0.0,0.0
Cc1c(C)n(CC(O)CN2CCCCCC2)c2ccccc12,CID2896285,0.0,,,0.0,,0.0,,0.0,,,,,,,,,
O=C(N/N=C/C1CC2CCC1C2)c1ccc(Br)o1,CID3716581,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1,CID3242988,,,0.0,,,,,0.0,,,,,,,,,
COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID645757,,,0.0,,0.0,,,,,,,,0.0,,,,
O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1ccccn1,CID645755,,,,,,,,0.0,,,,,,,,,0.0
CC/C(NCc1ccco1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O,CID5389477,,,,,,,,0.0,,,,,,0.0,,,
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1,CID2934682,,,,,,,,,0.0,,,,,,,,
CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1,CID3239395,,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12,CID3239397,0.0,,0.0,,,,0.0,,,,,,,,0.0,,0.0
CNC(=S)N1CCN=C1Nc1nc(C)cc(C)n1,CID938883,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)n2)cc1,CID2837111,,,,,,,,,,,,,,0.0,,,
O=C(O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1,CID1537069,,,,,,,,,,,,,,,0.0,,
Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,CID660686,0.0,0.0,,,0.0,,0.0,,,0.0,,0.0,,0.0,,,
CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O,CID752764,,,,,,0.0,0.0,0.0,,0.0,,,,,,,
CC(/C=C/c1ccccc1)=N\NC(=O)C1CC1(C)c1ccccc1,CID9549652,,,,,,,,,,,,0.0,,,,,
O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1,CID644432,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,,,,,0.0
O=C1N=C(NCc2ccccc2)S/C1=C/c1ccc(O)cc1,CID1918543,,,,,,,,,,,,,,,0.0,,
CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1,CID782346,0.0,0.0,,,,,,,,,,,,,,0.0,0.0
Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C,CID2566177,,,,,,,,,,,,,,,0.0,,
O=C(OCC(=O)N1CCCC1)c1cncc(Br)c1,CID2416732,0.0,,,,,,,,,,,0.0,,0.0,,,0.0
O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1,CID5307427,,,,,,,,,,,,,,,,,0.0
COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,CID9551569,,,,,,,,,0.0,,,,,,,,
CCOC(=O)C1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1,CID3243208,,,,0.0,,,0.0,,0.0,,,,,,,,
O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2,CID3243204,,0.0,,,0.0,,,,0.0,,,,0.0,,,0.0,
COc1cc(OC)cc(C(=O)N/N=C2\SCC(=O)N2Cc2ccco2)c1,CID1455389,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCC3C)c(=O)c2c1,CID3243202,,,,,0.0,,,,,,,,,,,,
CCc1cc(C(c2cccc(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1,CID3542314,,,,,,0.0,,,,,,,,,,,
Cc1nccn1CCCN1C(=O)OC2(CCCCC2)C1(C)O,CID3236110,,,,,0.0,,,0.0,0.0,,,,0.0,,,,
Cc1ccc(S(=O)(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)cc1[N+](=O)[O-],CID6229215,,,,,,,,,,,,,,,0.0,,
CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1,CID12414022,,,,,,,,,,,,,,0.0,,,
CCN(CC)c1nc(-c2ccccc2)nc2c1sc(=S)n2CC,CID1505706,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12,CID2957310,,,,,,,,0.0,,,,,,,,,
O=C(OCn1nnc2ccccc2c1=O)c1cccs1,CID807399,,0.0,,0.0,,,,0.0,,0.0,,,,,,,0.0
O=S(=O)(CCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,CID1360716,,,,,,,,,,,,,0.0,,,,0.0
O=S(=O)(CCc1nc2ccccc2s1)c1ccc2ccccc2c1,CID1360715,,,,,,,,,,0.0,,,,,,,
CSc1nc(-c2ccco2)nn1C(=O)c1ccco1,CID977002,0.0,0.0,,,,,,0.0,,,,,,,,,
Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1,CID1043352,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-c2nnc(OCC3CCCO3)c3ccccc23)cc1,CID2945112,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1,CID648853,0.0,,,,,0.0,,0.0,,,,0.0,,,,,0.0
O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,CID3821190,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,CID3201821,,,,,,,,,,,0.0,,,,,,
Nc1nnnn1/N=C/c1cccc(OCc2ccccc2Cl)c1,CID834970,,,,,,,,,,,0.0,,,,,,
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCCC3)c3ccco3)n2)o1,CID3174912,,,,,,,,,,,,,,0.0,,,
CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,CID2941915,,,,,,,0.0,,,,,,,,,,0.0
CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12,CID800628,,,,,,,,,,,0.0,,,,,,
COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,CID713160,,,0.0,,,,,,,,,,,,0.0,0.0,
O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,CID3244631,,,,,0.0,,0.0,,,,,,0.0,,,,
CN(C)c1nc(SCCOC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1,CID652076,0.0,,,,,,,,,,,,,,,,
CCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1,CID2420076,,,,,,,,,,,,,,,0.0,,
CC1C2CC(CC1(C)C)N(C(=O)Nc1ccc3nccnc3c1)C2,CID2873860,,,0.0,,,,,,,,,,,,,,
O=S(=O)(c1cccs1)n1nnc2ccccc21,CID3812340,0.0,,0.0,,,,,,,,,,,,,,
C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O,CID646577,,,0.0,,,,0.0,,,,,,,,,,
COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1,CID2983682,,,,,,,,,,,,,,0.0,,,
Cc1c(/N=C/c2cc3c(cc2Cl)OCO3)c(=O)n(-c2ccccc2)n1C,CID1104178,0.0,,,0.0,,,,,,,,,0.0,,,0.0,0.0
Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1,CID629125,,,,,0.0,,0.0,,,0.0,0.0,,,,,,
O=C(CCCc1ccccc1)NCCN1CCOCC1,CID885902,,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,,,
CSc1nn(CCc2ccncc2)c(=S)s1,CID697771,,0.0,,0.0,0.0,,0.0,,0.0,,,,,0.0,0.0,,
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCCC(=O)N1CCC2(CC1)OCCO2,CID3566531,,,,,,,,,0.0,,,,,,,,
CS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1,CID1005542,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)c1nc2ccccc2s1,CID972828,,0.0,,0.0,0.0,,0.0,,,0.0,,0.0,,,0.0,,
O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccccc1Cl,CID2574555,,,,,,,,,,,,,,0.0,,,
COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1,CID3176513,,,,,,,,,,0.0,,0.0,,,,,
CCCCCn1c(SCC#N)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O,CID3243432,,0.0,,,,0.0,,,,,,,,0.0,,,0.0
Brc1ccc(C2=CC(c3ccco3)N3NC=NC3=N2)cc1,CID5737078,,,,,,,,,,,,0.0,,,,,
O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1,CID3243436,,,,,,,0.0,,0.0,,,,,,,,
CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1,CID3105273,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)C2CCCCC2C(=O)O)no1,CID2862512,,,,,,,,0.0,,0.0,,,0.0,,,,0.0
O=C(C1CC1)N1CCN(c2nc3ccccc3s2)CC1,CID647620,,,,,,,,,,,,,,,,0.0,
COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21,CID647625,,,0.0,,,,,0.0,,,,,0.0,0.0,,,
CCCCOc1ccc(NC(=O)Cn2c(=O)ccc3c(C)cc(C)nc32)cc1,CID647627,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
CC(C)(C)c1cc(NC(=O)COC(=O)C2CC2)n(-c2ccccc2)n1,CID2999014,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,,
O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1,CID1115889,,,,,,,,,,,,,,,0.0,,
N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1,CID2999019,,0.0,0.0,0.0,,,,,,,,,,,,,
Cc1nn(C)c(N)c1C(O)(c1nccn1C)C(F)(F)F,CID2999018,,,,,,,,,0.0,,,,,,,,
COc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC,CID2339979,,,,,,,,,,,,,,0.0,,,
Fc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc32)cc1,CID3173832,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1,CID661570,0.0,,,,,,,,,,0.0,,,,,,
O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,CID2976681,,0.0,,0.0,0.0,,,,,,,0.0,,,,0.0,0.0
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,CID651113,,,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0
O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID651115,0.0,0.0,,,0.0,,0.0,,,0.0,,,0.0,0.0,,,
O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,CID651118,,,,0.0,0.0,,0.0,0.0,,,0.0,,,,,,
CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1,CID1250910,,0.0,,0.0,,,,,,,,0.0,,,,,
COc1ccccc1N1CCN(/N=C/c2c(C)nn(-c3ccccc3)c2C)CC1,CID1185132,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C,CID2235354,,,,,,,,,,,0.0,,,,,,
O=c1cc(CSc2ccc(Cl)cc2)[nH]c(-c2ccccc2)n1,CID1475403,,,,,,,,,,,,,,0.0,0.0,,
Nc1c(Sc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,CID2330836,,,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)c1c(NC(=O)CN2C(=O)CN(C)C2=O)sc(C)c1C,CID2415376,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)/C=C/c1cccs1)NC(=O)Cc1ccccc1,CID2415375,,,,,,,,,,,,,,0.0,0.0,,
N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccc2c(c1)OCO2,CID666005,0.0,,,,0.0,,,,,,,0.0,,,,,
c1ccc2oc(NC3=NCN(CC4CCCO4)CN3)nc2c1,CID666006,,0.0,0.0,,,,,,,,,,,,,,
N#CC1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC12CCCCC2,CID666007,,,0.0,,,,,,,,,,,,,,0.0
O=c1nc(NCc2ccccc2)[nH]c2c1CCC2,CID666003,,0.0,,,,,0.0,,,0.0,,0.0,0.0,0.0,,0.0,
O=C(OCC(=O)N1CCCCCC1)c1cccs1,CID2381750,,,0.0,,,,,0.0,0.0,0.0,,,,,,,
N#CC1=C(Nc2ccc(Br)cc2)CCC1,CID622051,0.0,,,,,,,,,,,0.0,,,0.0,,0.0
COC1=CC(=CNNc2nc3ccccc3o2)C=C(OC)C1=O,CID6113963,,,,,,,,,,0.0,,0.0,,,,,
O=C(Nc1cccc(NC(=O)c2ncn[nH]2)c1)c1cccc(Cl)c1,CID834181,,,,,,,,,,,,,,,0.0,,
O=C(c1ccco1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,CID847112,,0.0,0.0,,,,,,0.0,,0.0,,0.0,,,,
O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccs1,CID871137,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCc1ccccc1,CID659328,,,,0.0,,,,0.0,,0.0,,,,,,,0.0
CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1,CID658094,,,,0.0,,,0.0,,,,,,,,,,
Cc1nc2cc3nc(C)sc3cc2s1,CID658090,,,,,,0.0,0.0,,,,,,0.0,,,,
Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1C(C)c1ccccc1,CID650245,0.0,,,,0.0,,0.0,,,,,,,,0.0,,0.0
Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cs2)cc1,CID648500,,,,,,,,,,0.0,,,,,,0.0,
CC(C)(C)c1[nH]n(-c2ccccc2)c2nc(=O)c(CNCc3ccco3)cc1-2,CID648505,0.0,,0.0,,,,,,0.0,,,,,,,0.0,0.0
CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)c3ccco3)cc2c1,CID648504,,,,,,,0.0,,,,,,,,,,
COc1ccc(CN(C)C(C)C(=O)NC2CCCc3ccccc32)cc1,CID4883672,,,,,,,,,,,,,,0.0,,,
Cc1nccn1CC(O)COC1CCCCC1,CID655313,,,0.0,0.0,,,,0.0,,0.0,,,,,,,
CC(=O)OC(C(=O)NCc1ccco1)c1cccnc1,CID655310,,,,,,,,,,,,,0.0,,,,
CCOC(=O)c1cc(CNC(=O)c2c(C)oc3c2CCCC3)c(C)o1,CID655311,,,,,,0.0,0.0,0.0,,,,,0.0,,0.0,0.0,
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1,CID655317,,0.0,,0.0,0.0,,0.0,0.0,,,,0.0,,,,0.0,0.0
CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1,CID2934572,,,,,0.0,,,,0.0,,,,,,,,
Oc1c(CN2CCCCC2)cc(COCc2ccccc2)c2cccnc12,CID3238417,,,,0.0,,,,,,,,0.0,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID3238418,,,,,,,,0.0,,,,,,,,,
O=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1,CID1224770,,,,,,,,0.0,0.0,0.0,,,,,,,
c1ccc(-n2nnnc2Oc2ccc(-c3nnco3)cc2)cc1,CID2526141,,0.0,0.0,0.0,,,,,,,,,,,,,
O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccccc1,CID730926,,,,,,0.0,,,,,,,,,,,
N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccco1,CID730925,,,,0.0,,,0.0,,,,,,0.0,,,,
O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccccc1,CID730923,,,,,,,,,,,,,,,0.0,,
Cc1ccc(SCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1,CID1288829,,,,,,0.0,,,,,,,,,,,
COC(=O)C1=C(C)N2NN=NC2=NC1c1cc2ccccc2o1,CID5740281,,,,,,0.0,,0.0,0.0,,0.0,,,,,,
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1,CID4010485,,,,,,,,,,0.0,0.0,,,,,,
CCn1c(C)nc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,CID2054444,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,CID970851,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(NC(=O)NNC(=O)c2ccc(CC)s2)cc1,CID970850,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C)c(OCCOCCOc2ncnc3ccccc23)c1,CID5343272,,,,,,0.0,,,,,,,,,,,
O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1,CID2102041,,,,,0.0,,,,,,,,,,,,
COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1,CID1861675,,,,,,,,,,,,,,,0.0,,
O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,CID3729046,,,,,,0.0,,,,,,,,0.0,,,
O=C1C=CC(=CNNC(=S)NCc2ccco2)C=C1,CID5395114,,,,,,,,,,,,0.0,,,,,
COCCNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,CID3220698,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O,CID3337960,0.0,,0.0,,,,,,,,,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1,CID5308929,0.0,,,,,,,,,,,,0.0,,,0.0,
COC(=O)C1=C(C)N=C2N=C(c3ccccc3)NN2C1c1ccc(C)o1,CID5308927,0.0,,,,,,,,,,0.0,,0.0,,,,
Cc1c(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,CID5308922,,,,,,,,,,,,,0.0,,0.0,,
CSc1nc(C)c2c(n1)OC(CN1C(=O)c3ccccc3C1=O)C2,CID3129852,,,,0.0,,0.0,,,,,,,,,,0.0,0.0
c1cncc(-c2cccnc2)c1,CID68487,,,,,,,0.0,0.0,,,,,,,,0.0,
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1,CID2115997,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)ON=C2c3ccccc3-c3ccccc32)cc1,CID748240,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)Nc1ccc(Br)cc1,CID2608556,,,,,,,,,0.0,,,0.0,,,,,
CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1,CID2586397,,,,,,,,,,0.0,,,,,,,
COCc1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)o1,CID16189193,,,,,,,,,,,,,,0.0,,,
Cc1nc(Nc2nc3ccccc3o2)nc2c1CCC2,CID2063178,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,,,
CCCn1c(O)c(C(=O)NCc2ccccc2)c(=O)c2c1CCCC2,CID845189,,,,,,,,,0.0,,,,,,,,
Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,CID2953547,,,,,,,,,0.0,,,0.0,0.0,,0.0,,0.0
CC1=C(c2ccccc2)C2=NC3=C(C(=O)CCC3)C(c3cccnc3)N2N1,CID5389978,,,,,,,,,,,,,,,,,0.0
O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1,CID2068291,0.0,,0.0,,0.0,,,,0.0,,,,,0.0,,,
CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N,CID2104057,,,,,,,,,,,,,,,,0.0,
CCC1CCCCN1CCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,CID16194298,,,,,,,,,,,,,,0.0,,,
CCCn1nnnc1SCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,CID1454952,,,,,,,,,,0.0,0.0,,,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCCc1ccccc1,CID986816,,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,
O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)Nc1ccccc1,CID3202224,,,,,,,,,,,,0.0,,,,,
COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1,CID3245164,,,,,,,,,,,,,0.0,,,,0.0
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,CID2197468,,0.0,,,,,,0.0,,,,,,,,,0.0
O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1,CID730108,,,,,,,,,,,,0.0,,,,,
c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1,CID2963610,,0.0,0.0,,0.0,,,,,,,,,,,0.0,0.0
Cc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccco2)cc1,CID2963617,,,0.0,,0.0,,0.0,,,,,,,,,0.0,
CCOC1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=CC(c2cn(C(C)=O)c3ccccc23)C1CCCO,CID16195748,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCC(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1,CID3243180,,0.0,0.0,,,,,,0.0,,,,,,,0.0,
O=C(/C=C/N1CCOCC1)c1coc2ccccc12,CID782630,,,,0.0,,,,0.0,,,,,0.0,,0.0,,
COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1,CID3242464,,,0.0,0.0,0.0,,,,0.0,,,,,,,,
c1ccc(C2COC(c3cccs3)=N2)cc1,CID3242466,,,,,,,,,,,,,,,,,0.0
CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1,CID3242462,,,,,,,,,,,,,,0.0,,,
COc1ccc(C)cc1C(=O)C1CC(C(=O)O)C(C)(C)C1C,CID2921767,,,,,,,0.0,0.0,,,,,,,,,
C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O,CID2569132,,,,,0.0,,0.0,,,0.0,,,,,0.0,0.0,
O=C(Nc1nc(-c2ccccn2)cs1)C1COc2ccccc2O1,CID4357675,0.0,,0.0,,0.0,,,,,,,,,,,,
COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1,CID1009749,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)N1CCC(CCCC2CCN(S(=O)(=O)N(C)C)CC2)CC1,CID1166435,,,,,0.0,,,,,0.0,,,,,,0.0,
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2,CID1090030,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2,CID1090038,,,,,,0.0,,,,,,0.0,,,,,
c1cc(-c2nnc3n2CCCCC3)ccn1,CID741385,,,,0.0,,,,0.0,,,,0.0,,,,,
COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1,CID1905383,,,,,,,,,,,,,,0.0,,,
CCCCn1c(C)c(C(=O)OCC)c2c(CN3CCOCC3)c(O)ccc21,CID1947375,,,,,,,,,0.0,,,0.0,0.0,,,0.0,
CCCC(=O)Nc1nnc(CC(=O)N2CCCC2)s1,CID976095,,,,0.0,,,,,0.0,0.0,,,,,,0.0,
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(F)cc1F,CID2117758,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)NNC(=O)c2snnc2C)cc1,CID1472456,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)sc2c1CCCC2,CID749714,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)cc(OCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,CID2789372,,,,,,,,,,,,,,0.0,,,
CC1CCCN(C(=O)CN2CCN(C(=O)c3ccco3)CC2)C1,CID645258,,,,,,,,0.0,,,,,,,,,
O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,CID645259,,,,,,,,0.0,,,,,0.0,,,0.0,0.0
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1,CID2789377,,,,,,,,,,,,,,,0.0,,
Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)n1,CID1034356,,,,,,,,,,0.0,,,,,,,
O=C(Nc1nnc(-c2ccco2)o1)C1CCCCC1,CID5147586,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC,CID1513632,,,,,,,,,,,,,,,0.0,,
O=C1O/C(=C\C(=O)N2CCOCC2)c2ccccc21,CID704570,,,,,,,0.0,,,0.0,,,,0.0,,,0.0
Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCC3)nc2n1,CID2541003,,,,,,,,,,,,,,0.0,,,
CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C=O)CC2)cc1,CID3235954,0.0,,,0.0,,,,,,,,0.0,,,,,
COc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC,CID3235951,,,,,,,,,0.0,,,,,,,,
O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,CID2453776,,,,,,,,,,,,,,0.0,,,
Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)c1,CID2529730,,,,,,0.0,,,,0.0,0.0,,,,,,
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,CID3176069,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1ccccn1)C1CC1,CID902922,,,,,,0.0,,,,,,,,,,,
CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S,CID2584707,,,,,,,,,,,,,,0.0,0.0,,
CC1C(c2ccccc2)=[N+]([O-])C(C)(c2cccs2)N1O,CID5348706,,,,,,0.0,,,,,,,,,,,
CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1,CID2927980,0.0,,,0.0,,0.0,0.0,,,0.0,,,,,,0.0,
Cc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1,CID974969,,,,,,,,,,0.0,,,,,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O,CID2097315,0.0,,0.0,,,,,,,,,,,,,,
Cc1cccc(OCCOc2ccc(/C=N/NC(=O)Cc3nnc(N)s3)cc2)c1,CID1926422,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2sc2ccc(Cl)cc12,CID618848,,,,,,,,,,,,,,0.0,,,
Cc1[nH]c2ccccc2c1C(=O)CSc1ncn[nH]1,CID719013,,0.0,,,,,,,,,,,,,,,
CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F,CID3241122,0.0,,,,0.0,,,,,,,,,,,,0.0
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,CID661699,,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,,
c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1,CID661691,,,,,,,,,,,,,,,0.0,,
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccncc1,CID661692,,0.0,,,,,,,0.0,,0.0,,,,,,
c1ccc2c(NCC3CCCO3)nc(-c3ccncc3)nc2c1,CID661693,,0.0,0.0,,,0.0,,0.0,,,,0.0,,,,,
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,CID714396,,,,0.0,,,,,0.0,,,,0.0,,,,
CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1,CID3244331,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,CID317843,,,,,,,,,,,,,,,0.0,,
O=c1cc(CSc2ccc(Cl)cc2)[nH]c(-c2ccncc2)n1,CID1475390,,,,,,,,,,,,,,,0.0,,
N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1,CID5914490,,,,,,0.0,,,,,,,,,,,
N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1,CID1963301,,,,,,,,,0.0,,,,,,,,
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1,CID2622796,,,,,,,,,,,,0.0,,,,,
OCCNC1=C2N=c3ccc(Br)cc3=C2CCC1,CID5751277,,,,,,,,,,,,0.0,,,,,
O=S(=O)(NCc1ccncc1)c1ccc(Br)s1,CID936105,,,,,,,,,0.0,,,,,0.0,,,
Cn1cnnc1SCC(=O)n1c2ccccc2c2ccccc21,CID750416,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,,0.0,
Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C,CID989172,,,,0.0,,,,,,,,0.0,,,,,0.0
Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,CID715042,,,0.0,,,0.0,0.0,,,,,0.0,,,,,
COc1cccc(OC)c1C(=O)N1CCN(Cc2ccncc2)CC1,CID695011,0.0,,,,,,0.0,,,,,,,,,,0.0
O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,CID12005985,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1,CID2232189,0.0,0.0,,,,,0.0,,,0.0,,,,0.0,,,0.0
CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1,CID667267,0.0,,0.0,,,,,,,,0.0,,0.0,,,,0.0
N#CC1=C(N)Oc2n[nH]c(-c3ccncc3)c2C1c1ccsc1,CID667263,,,0.0,0.0,,,,,,0.0,,,,,,0.0,
Cc1nc2nc(C)c(CCC(=O)Nc3ccc4c(c3)OCO4)c(C)n2n1,CID3244842,,,,,,,,,,,,,0.0,,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1,CID1360698,,,,,,0.0,,,,,,,0.0,,,,0.0
CCOc1ccc(NC(=O)N(C2CCCCCC2)C2CCN(C(C)=O)CC2)cc1,CID3244848,0.0,,,,0.0,0.0,,0.0,,,,0.0,0.0,,,,
CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1,CID2868425,,,,,,,,,,,,,,0.0,,,
O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1,CID873004,,,0.0,,,,,0.0,,,,,,,,,
c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,CID2927162,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,,0.0,,0.0,
C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12,CID649961,,0.0,,,,0.0,0.0,,,0.0,0.0,,,,,0.0,
COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)nn1,CID649964,,,,,,,,0.0,,0.0,,,,,,,
CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,CID2982047,,,,0.0,0.0,,,,0.0,,,,,,,,0.0
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccncc1,CID1365588,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,CID2103886,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,,,0.0,,
CN(CC(=O)Nc1sccc1C#N)C1CCCCC1,CID2368783,,0.0,,0.0,,,,0.0,,,,,,,,0.0,
Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,CID1273744,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,0.0,0.0
O=C(CSc1ccccn1)Nc1ccc(NC(=O)CSc2ccccn2)cc1,CID1201998,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc(Cl)c2)o1,CID1362051,,,,,,0.0,,,,,,,,,,,
O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)n3c(nc1=O)SCC3)CCS2,CID3820674,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,CID2079202,,,,,,,0.0,,,,,,,,,,
O=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1,CID2201446,,,,,0.0,,,,0.0,,,,,,,,
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)n1,CID998049,,,,,0.0,,,,,,0.0,,,,,0.0,
Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)o1,CID647780,0.0,,,0.0,,,,,,0.0,0.0,,,,,,
Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1,CID647788,,,,,,,,,,,,,0.0,,,0.0,0.0
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nnnn2-c2ccccc2)CC1,CID644879,,,0.0,,,,,,,0.0,,,,,0.0,,
COC(=O)/C=c1\sc2ncnn2c1=O,CID644878,,,,,,,,,,0.0,,,,,,,
CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc2c1C(=O)OC2,CID1267760,,,,,,,,0.0,,,,,,,,,0.0
O=C(Nc1ccc2nsnc2c1)N1CCCCCC1,CID804374,,,,,,,,,,0.0,,,,,,,
CCn1c(C)c(C(C)=O)c(N2CCN(c3cccc(Cl)c3)CC2)nc1=S,CID1267761,,,,,,,,,,,,0.0,,,,,
O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCO3,CID2997458,,,,,,,,,,0.0,,,,,,,
Cc1cc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)no1,CID2092436,,,,,,,,,0.0,0.0,,,,,,,
CCCCNC(=O)C1CCN(Cc2ccccn2)CC1,CID3151179,,,,,,0.0,,,,,,,,,,,
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccn1,CID2231055,,,,,,,,,,,,,,0.0,,,
COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1,CID2061000,,,,,,,,,,,,,,,0.0,,
Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1,CID1474259,,,,,,0.0,,,,,,,,,,,
CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O,CID7551758,,,,,,0.0,,,,,,,,,,,
Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O,CID970558,,0.0,,0.0,,,,,,,,,,,,,
COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1,CID2100172,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCC2(CC1)OCCO2,CID3238992,,,,,,,,,,0.0,,,,,,,
CN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12,CID3238996,0.0,0.0,,,,,0.0,,0.0,0.0,,,,0.0,,0.0,0.0
O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2,CID2335612,,,0.0,,,,,,,0.0,,0.0,,,,0.0,
O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCc2ccccc21,CID651099,0.0,,,0.0,,,,0.0,,,,,,,,0.0,0.0
O=C(CSc1nnc(-c2cccs2)o1)c1cccs1,CID651095,,,,,0.0,,,,0.0,,,,,,0.0,,
O=C(c1csc2ccccc12)n1cccn1,CID841465,,,,0.0,,,,,,0.0,,0.0,,,1.0,,0.0
CN1CCN(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1,CID653836,,0.0,0.0,,,,,,,,,,,,,0.0,0.0
CCn1c(NC(=O)c2cccs2)nc2ccccc21,CID652748,,,,0.0,,,,,0.0,0.0,,,,,,,
Cc1coc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)n1,CID652747,0.0,,,,0.0,,,,,,,,,,,,
O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1,CID1166185,0.0,,,,0.0,,,0.0,,,,,,0.0,,,0.0
COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1,CID2161124,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21,CID1905632,,,,,,0.0,,,,,,,,,,,
S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1,CID3239643,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID5308229,0.0,,,,,,,,,,,,,,,0.0,
O=C1c2cccnc2C(=O)N1Cc1cccs1,CID5308221,,,,,,0.0,,,,,0.0,,,,0.0,,
CC1CCCCN1CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,CID5308223,,,,,,,,,0.0,0.0,0.0,,,,,,
CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)CC1,CID5308224,,,,,,,,,,,,,0.0,,,,0.0
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1,CID2218418,,,,,,0.0,,,,,,,,,,,
c1ccc2c(c1)CNc1ccccc1C2,CID67974,,,,,,,0.0,,,0.0,,,,,,,
O=C1C=C(OCc2ccccc2Cl)C=C/C1=C1/NNC=C1c1ccccc1,CID5342464,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1,CID5307508,,,,0.0,,,,0.0,,,,,0.0,,,,
Cc1nc2c(C(=O)N3CCC4(CC3)OCCO4)cnn2c(C)c1Cc1cccc(Cl)c1,CID4171846,,,,,,,,,,,,,,,0.0,,
O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1,CID654746,,,,,,0.0,,0.0,,,0.0,0.0,,,,,
O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,CID2852162,,,,,,0.0,,,,,,,,,,,
CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1,CID2959022,,,,,,,,0.0,,0.0,,,,,,,
Clc1ncccc1-c1nc2ccccc2s1,CID2764495,,,,,,,,,,,,,,0.0,,,
CC1CCc2nc(NC(=O)C3CCCO3)sc2C1,CID2970609,,,0.0,,,,,0.0,,,,0.0,0.0,,,,
CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O,CID2224061,,,0.0,,,,,0.0,,0.0,,,,,,,
COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1,CID2526489,,,,,,,,,,,,,,0.0,,,
O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1,CID1042135,,,,,,,,,,,,,,0.0,,,
OCCN(Cc1ccccc1)CC1CCCCC1,CID783424,,,,0.0,,,0.0,,,0.0,0.0,,,,,,
Cc1c(NC(=S)NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1,CID1367633,,,,,,0.0,,,,,,,,,,,
Cc1[nH]c(C)c(C(=O)O)c1CNC1CCCCC1C,CID3243097,,,,,,,,,,,,,,,,0.0,
O=S(=O)(c1ccc(NC(=S)NCCc2ccccc2)cc1)N1CCOCC1,CID2212017,,,,,,,,,,,,,,0.0,,,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,CID3243098,,,,,,,,,,,,,,,0.0,0.0,0.0
COc1ccc(CCNC(=O)c2cc(-c3cccs3)on2)cc1OC,CID3243099,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,,,,,0.0,
COc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)c(S(=O)(=O)N2CCOCC2)c1,CID2997610,,,,,,,,,,0.0,,,,,,,
O=C(Nc1cnc2ccccc2c1)c1cccnc1,CID5043098,,0.0,,,,0.0,,0.0,,,,,,,,,
Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12,CID651866,0.0,,,,,,0.0,,,0.0,,0.0,,,,,
Nc1c(NCCN2CCOCC2)c2ccccc2oc1=O,CID651867,,0.0,0.0,,0.0,,,,,,0.0,,,,,,
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,CID2196279,,,,,,,,,,,0.0,,,,,,
COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1,CID2998237,,,1.0,,,,,,,,,,,,,,0.0
O=C(NCc1ccccc1)C(c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1,CID3188518,,,,,,0.0,,,,,,,,,0.0,,
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C,CID2998235,,,,,0.0,,,,,,0.0,,,,,,0.0
CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1,CID2998239,,,,0.0,,,,0.0,,,,,,,,,0.0
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2441581,,,,,,,,,0.0,,0.0,,,,,,
CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,CID3243670,,,0.0,,,,,,,,,,,,,,
Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CID3107069,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2,CID3243677,,,,,0.0,,0.0,,,0.0,,,,0.0,,,
Cc1ccc(CCN2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,CID3243674,,0.0,,,,,,,,,,,,,,,
Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1,CID3243678,,,,0.0,0.0,,,,,,,,,,,,0.0
CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)N(C)C,CID3902886,,,,,,,,,,,,,,0.0,,,
COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1,CID656188,,0.0,0.0,,,,,,,0.0,,,,,,0.0,
Nc1nc2ccc(S(=O)(=O)c3ccc4nc(N)sc4c3)cc2s1,CID656185,,,,,0.0,,,,0.0,,,,,,,,
O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1,CID3236785,0.0,0.0,0.0,,,0.0,,0.0,,0.0,0.0,,0.0,,,,0.0
Cc1noc(C)c1S(=O)(=O)NCCCN1CCN(Cc2ccccc2)CC1,CID3236781,,,,,,,,,,,,,,,,0.0,
Cc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)c(C)c1,CID2385098,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc2sc3ccccc3n12)NCc1ccco1,CID722251,0.0,,0.0,,0.0,,0.0,,,,,,,,,,
CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12,CID2492971,0.0,0.0,,,,,,,,0.0,0.0,,,,,,
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2oc3ccccc3c2c1,CID2921682,,,,,,,,,,,0.0,0.0,,,,,
Cc1cccc(C)c1Oc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,CID3767519,,,,,,,,,,,,,,0.0,,,
CC12CCC(C(=O)NCc3ccccn3)(OC1=O)C2(C)C,CID2979757,,,,,0.0,,,,,0.0,,,,,,,
CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(OC)c(O)c1,CID2366096,,,,,,,,,,,0.0,,,,,,
CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,CID9551939,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1,CID2446056,,,,,,,,,0.0,0.0,,,,,,,
NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1,CID1941210,,,,,,,,0.0,,,,,0.0,,,,
O=C(/C=C/c1cccc(Cl)c1)NCCN1CCOCC1,CID896279,,,,,,,,,,,,,,0.0,,,
Cc1csc(SCC(=O)NC(=O)Cc2ccccc2)n1,CID2125965,,,,,,,,,,,,,,0.0,0.0,,
O=C(CSc1nnc(-c2ccccc2)o1)NCC1CCCCC1,CID4428778,,,,,,0.0,,,,,,,,,,,
CCn1c(NC2CCCCC2)nc2ccccc21,CID924278,,,,,,,0.0,,,0.0,,,,,,,
Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1C1CC1,CID2601938,,0.0,,,0.0,,0.0,,,,,,,,,0.0,
Nn1c(SCC(=O)NC2CCCCC2)nnc1C1CC1,CID2601930,,,,0.0,,,,0.0,,,,,,,,0.0,
O=S(=O)(NN=C1CCCCCCC1)c1ccc(Br)cc1,CID1012381,,,,,,,,,0.0,,0.0,,,,0.0,,
CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,CID3844097,,0.0,,,,0.0,,,,,,,,,,,
CCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)C2c1ccccc1,CID4607154,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O,CID2119478,,,,,0.0,,,,0.0,,,,,,,,
O=c1c([N+](=O)[O-])c(N2CCCC2)c2ccccc2n1-c1ccccc1,CID2879094,,,,,,,,,,,,,,,0.0,,
C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,CID5389846,,0.0,,,,,,,,,,,,,,,
COc1ccc(OC)c(C(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)c1,CID259639,,,,,,,,,,,,,,0.0,,,
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2,CID2944293,,,,,,,,,,,,0.0,,,,,
Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1,CID4561017,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(SCC(=O)NCCc2ccccc2)nc1=O,CID859756,,0.0,,0.0,,,,,0.0,,0.0,0.0,,,,0.0,
O=C1c2ccccc2NC(c2ccncc2)N1c1ccccn1,CID2926761,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,0.0,0.0,
O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12,CID2298706,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cc1cccs1)N1CCC2(CC1)OCCO2,CID1245100,,,,0.0,,,,,0.0,,,,,0.0,,,
O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1,CID1232481,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1,CID1013432,,,,,,,,,,,,,,,0.0,,
CCc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1,CID709921,,,,,,0.0,,,0.0,0.0,,,,,,0.0,0.0
O=C(NN1CCOCC1)c1cccc2ccccc12,CID916290,,,,,,,,,,,,,,0.0,,,
O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1,CID2594456,,,,,,,,,,,,,,0.0,,,
O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N1CCCC1,CID1343519,0.0,,,,,,,0.0,,,,,,,,,
O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1,CID2594459,,,,,,,,,,,,0.0,,,,,
O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1,CID3127886,,,,,,,,,,0.0,,0.0,,,,,
CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1,CID2430492,,,,,,,,,0.0,,,,,,,,
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCCC1,CID715999,,0.0,,,,,0.0,,,0.0,,,,,,,
CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc2c(c1)OCO2,CID2878727,,,,,0.0,0.0,,0.0,,,0.0,,,,,,
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1,CID2121211,,,,,,,,,,,0.0,,,,,,0.0
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,CID1548887,,,,,,,,0.0,,,,,,,,,
Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1,CID2102817,,,,,,,,0.0,,,,,,,,,
O=C(NNC(=O)c1ccc2ncccc2c1)c1ccc(Cl)cc1,CID2823309,,,,,,,,,,,,,,,0.0,,
CC1(C)NC(=O)N(CCOCCSc2ccccc2)C1=O,CID2216070,,,,0.0,,,0.0,,,,0.0,,,,,0.0,0.0
O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1,CID2426418,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1C,CID2589788,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,CID889704,,,,,0.0,,,,,,,,0.0,,,,
O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1,CID180957,,,,,,,,,,,,,,,0.0,,
O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1,CID1585236,,,,,,,,0.0,,,,,,,0.0,,0.0
O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1,CID1894349,,,,,,,,,,,,,,0.0,0.0,,
Fc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCCC2)cc1,CID3193725,,,,,,,,,,,,0.0,,,,,
O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,CID2524758,,0.0,,0.0,,0.0,,0.0,0.0,,,,0.0,,,,
CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12,CID4868816,,,,,,,,,,,0.0,,,,,,
COc1ccc2c(CC(=O)OCC(=O)NC(=O)c3cccn3C)coc2c1,CID2540858,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2)cc1,CID665922,,,,0.0,,,,0.0,,0.0,,,,,0.0,,0.0
CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1,CID5735968,,,,,,0.0,,,,,,,,,,,
O=C(CSc1ccc(Cl)cc1)Nn1cnnc1,CID666295,,0.0,,,,,,,,,,,0.0,,,,
Cc1ccc2c(c1)CC1(CN2C)C(=O)OC2(CCCCC2)OC1=O,CID666291,,,0.0,,,,,,,,0.0,,,,,,
CCOC(=O)c1oc2nc3c(cc2c1N)COC(C)(C)C3,CID666299,,,,0.0,,,,,,,0.0,,,,,0.0,
Brc1ccc(-c2nnc3n2-c2ccccc2CC3)cc1,CID853145,0.0,,,,,,,,,,0.0,,,,,,0.0
O=C(c1sc2ccccc2c1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,CID663898,,,,,,,,,,,,,0.0,,,,
Cn1c(=O)c2c(nc(Sc3n[nH]c(N)n3)n2Cc2ccccc2Cl)n(C)c1=O,CID3240378,,,,,,,,,,,,,,,0.0,,
O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,CID806424,,,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,
Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2ccc(C)c(C)c2)cc1C,CID2856620,,,,,,,,,,,,,,,0.0,,
CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1,CID729209,,,,,,,,0.0,,,,,,,,,
COc1ccc(F)cc1S(=O)(=O)n1cc(C)nc1-c1ccccc1,CID2982879,,,,0.0,,,,,,,,,0.0,,,,0.0
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1,CID3192490,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3n3nnnc23)cc1,CID1459378,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc2ccccc2c1,CID2098588,,,,,,0.0,,,0.0,,,,,,,,
CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1ccc(Oc2ccccc2)cc1,CID2897684,,,,,,,,,,,,,,,0.0,,
O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccco1,CID795637,,,,,,,,0.0,0.0,,,,,,0.0,,
Cc1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)n2)o1,CID648959,,0.0,,,,0.0,0.0,,,,0.0,,0.0,,,,
CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1,CID648955,,,0.0,,0.0,,,,,,,0.0,,0.0,,,0.0
COc1ccc(S(=O)(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1,CID1151847,,,,,,,,,,,,,,0.0,,,
O=[n+]1c2c(n([O-])c3c1CCCC3)CCCCC2,CID1614721,,,,,,,0.0,0.0,,,,,,,,0.0,
Cc1cc(C)nc(NC(=O)c2cnc3sccn3c2=O)n1,CID3589326,,,,,,,,,,,,0.0,,,,,
N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1,CID663376,0.0,0.0,,,,,,,,,0.0,,0.0,,,,0.0
O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)N1CCN(C(=O)c2ccco2)CC1,CID654239,,,,,,,,0.0,,,,,0.0,,,0.0,0.0
N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,CID654231,0.0,,,,,0.0,,0.0,0.0,,,,,,,0.0,
N/C(=N\O)C(Cc1cccs1)C(=O)Nc1ccccc1,CID654236,,0.0,,0.0,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccn2)cc1,CID654237,,,,0.0,,,0.0,0.0,,,,,,,,0.0,
O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1,CID881514,0.0,,,0.0,,,,,0.0,,,0.0,,,,,
COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1OC,CID3245223,,,,,0.0,,,,,,,,0.0,,,,
CSCCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1,CID2531231,,,,,,,,,,0.0,,,,,,,
COc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,CID1247999,,,0.0,,,,,0.0,,,,,,,,,0.0
CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1,CID5309443,,,,,,,,0.0,,,,,0.0,,,,
Cc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1,CID9550779,,,,,,,,,,0.0,0.0,,,,,,
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc2C1,CID3242180,,0.0,,,,,0.0,0.0,,,,,,,,,
COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,CID2200612,,,,,,,0.0,,,,,,,,,,
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12,CID667171,,,0.0,,,,,,0.0,,,,,,0.0,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1,CID4294969,,,,,,,,,,,,,,0.0,,,
CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1,CID3103803,,,,0.0,,,,0.0,,0.0,0.0,,,,,,
Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O,CID694660,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1,CID664606,,,,,,,,,,0.0,,,,,,,0.0
CC(C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O)N1C(=O)c2ccccc2C1=O,CID664600,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C2(C)N(O)C(C)C(c3ccccc3)=[N+]2[O-])cc1,CID2887967,,,,,,0.0,,,,,,,,,,,
CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1,CID2330439,,,,,0.0,0.0,0.0,,,,,,,,,,
N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2,CID2576795,,0.0,,,0.0,0.0,,,0.0,,,,0.0,0.0,,,0.0
Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O,CID2426889,,,,,,,,,,,,,,0.0,,,
Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCC3,CID751264,,,,,,,,0.0,0.0,,0.0,,0.0,,0.0,0.0,
Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccc2c(c1)CCCC2,CID1250513,,,,,,,,0.0,0.0,,,,0.0,,0.0,0.0,
CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccn1,CID848405,,0.0,,0.0,,,0.0,,0.0,,,,,,,,
CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,CID697318,,0.0,,,,0.0,,0.0,0.0,,0.0,,,,0.0,,
COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC,CID653113,,0.0,,,,,,,,0.0,,0.0,0.0,,,,0.0
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1,CID653116,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
Cc1cc(C)n(CC(O)COCc2ccccc2)n1,CID653117,,,0.0,,,,,0.0,,0.0,,,0.0,,,,
Cc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1,CID653115,0.0,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,,
O=c1c2c(n3cnnc3n1C1CCCCC1)-c1ccccc1CC21CCCCC1,CID1818988,,,,,,,,,,,0.0,,,,,,
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,CID2155612,,,,,,,,,0.0,0.0,,0.0,,,,0.0,0.0
O=C(NCc1ccccn1)C1CC(=O)N(C2CCCC2)C1,CID3618799,,,,,,,,,,,,,0.0,,,,
N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1,CID2100891,0.0,,,,,,,0.0,,,,0.0,,,,0.0,0.0
c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1N2,CID2865645,0.0,,,0.0,,,,,,,,,,,,,
CC1(C)OC(=O)C(=CNCC(O)c2ccccc2)C(=O)O1,CID3238816,0.0,0.0,,,0.0,,,,,,,,0.0,,,,0.0
Cc1ccc(/C=N/n2c(C)n[nH]c2=S)o1,CID731423,,,,,,0.0,,,,,,,,,,,
CCn1cc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c(C)n1,CID3238818,,,,,,,,,,0.0,,,0.0,,,,
O=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1,CID2916481,,,,,,,,,,0.0,,,,,,,
CC1(C)CC(=O)C=C(N2CCNCC2)C1,CID648131,,0.0,,,,,,,,,,,,,,,
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1,CID11957307,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21,CID2998783,,,,,,0.0,,0.0,0.0,,0.0,,0.0,,,,
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,CID2998781,,,,,,,,,,,,0.0,,,,,0.0
c1ccn2cc(CSc3nnc4ccccn34)nc2c1,CID2998786,,0.0,,,,0.0,,,,,,,,,0.0,0.0,
CN1CC(=O)N=C1NC(=O)C12CC3CC(CC(C3)C1)C2,CID2998785,,0.0,,,,,0.0,0.0,,,,0.0,0.0,,,0.0,
COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2,CID3240952,,,,0.0,,,,,,,,,1.0,,,0.0,
Cc1[nH]nc2ncc(C(=O)c3ccccc3O)cc12,CID2999473,,,,,,,,,,,,,,,,,0.0
COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1,CID2999476,,,0.0,,,0.0,0.0,,,,,0.0,,,,,
Cc1ccc(Nc2oc(C)nc2C#N)cc1,CID843337,,0.0,,0.0,,0.0,0.0,,,,,,0.0,,0.0,0.0,
Cc1cc(N2CCCC2)ccc1/C=N/n1cnnc1,CID682816,,,,,,,,,,,0.0,,,,,,
O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCN(Cc2ccccc2)CC1,CID3240956,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
Cc1ccc(S(=O)(=O)NC2CCCCC2)c2nsnc12,CID739632,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1,CID12005492,,,,,,,,,,,,,,,0.0,,
COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1,CID12005496,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,CID749184,,,0.0,0.0,,,0.0,,,,,,,0.0,,,0.0
CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1,CID2230620,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1,CID1247173,,0.0,,,0.0,,,0.0,,0.0,0.0,,,,,0.0,0.0
Cc1nc(C)c2c(c1C(F)(F)F)-c1ccccc1C2(F)F,CID812348,,,,,,,,,0.0,,,,,,,,0.0
O=C(CN(CCc1ccccc1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccco1,CID649663,0.0,,,,,,,0.0,,0.0,,,,,,,
N#Cc1c(NC(=O)CSc2ncc(-c3ccccc3)n2CC2CCCO2)sc2c1CCCC2,CID649667,,,,0.0,0.0,,,,,0.0,,,,,,,0.0
O=S(=O)(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1,CID1008756,,,,,,,,,,0.0,,,,,,,
CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1,CID2560024,0.0,,0.0,,0.0,,0.0,,,,,,0.0,,,,
COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1,CID2378460,,0.0,,0.0,,,,,,,,0.0,0.0,,,,
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)NCc1ccco1,CID2161087,0.0,,,,,,,,,,,,,,,0.0,0.0
O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1,CID3317823,,,,,,,,,,,,,,0.0,,,
CC(C)CN1C(=O)/C(=N\NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21,CID6901613,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccccc1)NC(=O)c1ccncc1,CID871557,,0.0,,0.0,,,,,0.0,,,0.0,,0.0,0.0,,
N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2,CID659700,0.0,,,,,,,,0.0,,0.0,0.0,,,,,
O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12,CID3237902,,,,,,,,,,,0.0,0.0,0.0,,,,0.0
O=C(NCCCN1CCCC1)Nc1cccc2ccccc12,CID3237901,0.0,,,,,,,,,,0.0,0.0,,0.0,,,
O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,CID3237907,0.0,,,0.0,,,,,,,0.0,0.0,,,,,0.0
O=C(CCCOc1ccccc1)Nc1ccncc1,CID651533,,,,,,,,,,0.0,,,,,,,
COc1cc(-c2nnc(-c3ccco3)o2)ccc1OCc1ccccc1,CID651531,0.0,,,,,,,0.0,0.0,,,,0.0,0.0,,,
CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1,CID651534,0.0,,,,0.0,,,,0.0,,,,,,,0.0,
Nc1cc(=O)[nH]n1C1CCN(c2ccccc2)CC1,CID651535,,,,,,,,,,,0.0,0.0,0.0,,,0.0,
Cc1ccccc1N1C(=O)c2ccccc2C1Nc1cccnc1,CID5308186,0.0,0.0,,0.0,,0.0,,0.0,,,,,,,,0.0,0.0
O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2O)N1CCOCC1,CID5308187,,,,,,0.0,0.0,,,,,,,,,,0.0
CN1/C(=C\C(=O)c2cccs2)C(C)(C)c2ccccc21,CID1842072,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,CID5308183,,,,,,,0.0,0.0,,,,,0.0,,,,
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12,CID2395593,,,,,,,,,,,,0.0,,,,,
O=C(/C=C\c1ccccc1)/C=C1\Nc2ccccc2OC1=O,CID6870349,,,,,,,,,,,,,,,0.0,,
Nc1cc(N)nc(SCc2cccnc2)n1,CID845593,,,,0.0,,,,,,,,,,,,,
Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CCCC3,CID763280,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2cccnc12,CID2053792,,,,,,,0.0,0.0,0.0,,,0.0,,,0.0,0.0,
COC1=CC=C/C(=C\Nc2nc3c(s2)CCc2ccc(OC)cc2-3)C1=O,CID6504693,,,,,,,,,,,,,,,0.0,,
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,CID2416606,,,,0.0,0.0,,,0.0,,,0.0,,,,,,0.0
COc1cc(-c2csc(CCn3nc(C)cc3C)n2)cc(OC)c1OC,CID2422550,,,,,,,,,,,,,,0.0,,,
CC1=CC(=O)C=C/C1=C1\C=Nc2ccccc2N1,CID5389156,,,,,,,0.0,,,0.0,,,,,,,
O=N/C(Nc1ccccc1)=C(/NO)Nc1ccccc1,CID5389150,,,,,,,,0.0,,,,,,,,,
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NCCCn1ccnc1,CID5389159,,,,0.0,,,,0.0,,,,,,,,,
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1,CID5349628,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1,CID744674,,,,,,,,,,,,0.0,,,,,
O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)o1,CID744679,,,,,,,,,,,,,,0.0,,,
CCCSc1nsc(NC(=O)C(c2ccccc2)c2ccccc2)n1,CID2604144,,,,,,,,,,0.0,,,,,0.0,,
CCN1C(=O)/C(=C/N2CC(C)CC(C)C2)SC1=S,CID663901,,0.0,,,0.0,,0.0,,,,,,,,,,
CCOc1ccc(CN2CCN(Cc3cnc(N4CCOCC4)s3)CC2CCO)cc1,CID16189932,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1,CID7064838,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCCC1,CID9551256,,,,,,0.0,,,,0.0,,,,,,,
Cc1nn(Cc2ccc(C(=O)Nc3nccs3)cc2)c(C)c1Cl,CID661004,0.0,,0.0,,0.0,,,,,,0.0,,,,,,0.0
COC(=O)c1cc(Br)c(=O)n(Cc2ccncc2)c1,CID661001,0.0,,,,,,0.0,,0.0,,0.0,,,,0.0,,0.0
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,CID2848444,,,,,,,,,,,,0.0,,,,,
Nc1ncc(-n2cncn2)c(-c2ccccc2)n1,CID2764818,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(CSc2ncnc3c2oc2ccccc23)o1,CID2054025,,,0.0,,,,,0.0,0.0,,,0.0,0.0,0.0,,0.0,
COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1OC,CID3132241,,,,,,,,,0.0,,,,,,,,
O=C1c2ccccc2C(=O)N1CSc1ncccn1,CID2178533,,,,,,0.0,,0.0,,,,,,0.0,,,
Cc1nnc(SCc2cn3ccsc3n2)n(N)c1=O,CID2999842,,0.0,,0.0,,,,,,0.0,,,0.0,,,,
CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3,CID2999844,,,0.0,0.0,,,,,,,,,,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)C1=COCCO1,CID2999848,,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,0.0,0.0
Cc1ccc(CCN2CC(C(=O)NCc3cccnc3)CC2=O)cc1,CID3422817,,0.0,,0.0,,,0.0,0.0,,,,,,,,,
COC(=O)C1=C(C(=O)c2ccccc2)C(c2cccs2)N2NN=NC2=N1,CID5771313,,,,,,0.0,,,,,0.0,,0.0,,,,
Cc1nccc2[nH]c(=O)c(C(=O)NCCCN(C)C3CCCCC3)cc12,CID5771312,,,,,,,,,,0.0,,,,,,,
CC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)N2NN=NC2=N1,CID5771319,,,,,,,,,,,,,0.0,,,,
CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,CID3205534,,,,,,0.0,,,,,,,,,,,
c1csc(-c2nn3c(-c4ccncc4)nnc3s2)c1,CID662576,0.0,,,0.0,,,,,,,,,,,,,
O=C(c1cccs1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,CID662573,,,,,,0.0,,,,,,,,,,,
O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,CID662579,0.0,,,,,,,,,,,0.0,,,,,0.0
Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1,CID712700,,0.0,,0.0,,,,,,,,,0.0,,,,0.0
O=C(O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,CID2768003,,,,,,,,,,,,,,,0.0,,
Cn1cc(CNCc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)cn1,CID16190829,,,,,,,,,,,,,,0.0,,,
Cc1nc(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)n[nH]1,CID2980748,,0.0,0.0,,0.0,,,,,,,,,,,0.0,
O=C(CC1SC(NN/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)=NC1=O)Nc1ccccc1,CID6073888,,,,,,,,,,,,,,,0.0,,
O=C(CCCSc1nc2ccccc2s1)NC1=NCCS1,CID2083534,,,,,0.0,,,,0.0,,0.0,,0.0,0.0,,,
O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1,CID2083532,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3cccc4ccccc34)n2C)cc1,CID1735885,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1,CID1369549,,,,,,,0.0,,0.0,,0.0,,,,,,
N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1,CID667182,0.0,0.0,,,0.0,,0.0,,,,,,,,,,0.0
Cc1occc1C1=C(c2ccccc2)C(=C2N=c3ccccc3=N2)NN1,CID5636299,,,,,,0.0,,,,,,,0.0,,,,
COc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,CID2981769,,0.0,,0.0,,,,,0.0,,,,0.0,,,0.0,0.0
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O,CID2410253,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
S=C(NCc1ccccc1)N1CCCCC1,CID891050,,,,,,,,,,,,,,0.0,0.0,,
Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1,CID3244412,,,,0.0,0.0,,,,,,,,,,,,
CCCc1[nH]nc2c1C(c1cccc(OC(=O)c3ccco3)c1)C(C#N)=C(N)O2,CID3244411,,,,,,,,,,,,,,,,,0.0
CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O,CID3244416,,0.0,,,,,,,,,,,,,,,
CC(=O)c1c(C)n(CC2CCCO2)c2ccc(O)cc12,CID2972595,,,,,,,0.0,0.0,,0.0,,,,,,,0.0
COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC,CID2278656,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,CID4039919,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(NC(=O)CCCN2CCOCC2)sc2c1CC(C)(C)OC2,CID1366893,,,,,,,,,,,0.0,,,,,,
c1cncc(Nc2nc(-c3ccncc3)cs2)c1,CID973172,,0.0,,1.0,,,,0.0,,,,,0.0,,,0.0,
O=C(NNc1nc2ccccc2s1)Nc1ccccc1,CID4584673,,,,,,,,,,,,,,0.0,,,
O=C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1,CID695007,,,,,,,,,,0.0,,,,,,,
O=S(=O)(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccccc1,CID804124,,0.0,,,0.0,,,,,,,,,,,,0.0
Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,CID1286385,0.0,,,,,,,,,,0.0,0.0,,,,,
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1,CID1970489,,,,,,,,,,,0.0,0.0,0.0,,,0.0,0.0
Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC3CCN(C)CC3)c2c1,CID1261363,0.0,0.0,,0.0,,,,,,,,0.0,0.0,,0.0,,0.0
O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1,CID2943525,,,,,,,,,,,,,0.0,0.0,,0.0,
Cc1cc(C#N)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1,CID2325879,,,,,0.0,,,,,,,,,,,,0.0
CC(C)(CSc1nncn1/N=C/c1ccco1)NS(=O)(=O)c1ccc(Cl)cc1,CID2345309,,,,,,,,,0.0,,0.0,,0.0,,,,
O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,CID12005995,,,,,,,,,,,,,,0.0,,,
CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O,CID2550704,,,,,,,,,0.0,,0.0,,,,,,
CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4,CID665065,,0.0,,,,0.0,0.0,,,,0.0,,0.0,,,,
CCOc1ccccc1CN1CCN(CCCn2cccn2)CC1CCO,CID16191743,,,,,,,,,,,,,,0.0,,,
CC1(C)CC2CC(C)(CN2c2ncnc3ccccc23)C1,CID2792402,,0.0,,,,,,,,,,,,,,0.0,
O=C(O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C1,CID2742111,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1,CID3098501,,,,,,0.0,,,,,,,,,,,
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,CID3634231,,,,,,,,0.0,,0.0,,,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1COc2ccccc2O1,CID2957435,,,0.0,0.0,0.0,,,,,,,,,,,0.0,0.0
CCCc1nc(SCC(=O)c2ccc(OC)cc2)c2ccccc2n1,CID1442664,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,CID1377840,,,,,,,,,,,0.0,,,0.0,0.0,,
O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1,CID652557,,0.0,,,,,,,,,,0.0,0.0,,,,
O=S1(=O)N=C(N2CCOCC2)c2ccccc21,CID433486,,,0.0,,,,,,,,,,0.0,,,,0.0
CCOC(=O)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,CID2941207,0.0,,0.0,0.0,,0.0,,,,,,0.0,0.0,,,0.0,0.0
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccn1,CID2552702,,,,,,,,,,,,,,,0.0,,
O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NC1CCCC1,CID965854,,,,,,,,,,,0.0,0.0,,,,,
CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(CC1=O)C2(C)C,CID2946789,,0.0,0.0,,,,,0.0,,,,,,,,,0.0
O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCCC1,CID725967,,,,,,,,,0.0,,,,,,,,
O=C1c2ccccc2-c2c1cccc2C(=O)N1CCOCC1,CID725969,,,,,,,,,,,0.0,,,,0.0,,
c1ccc(CCn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1,CID647939,,0.0,,,0.0,,,,,0.0,0.0,,0.0,,0.0,,
Nc1nc2ccccc2n1C(=O)CCc1ccccc1,CID647938,,,,,,,,,,,,,0.0,,,,
CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)s1,CID647931,,0.0,,,,,,,0.0,,,0.0,,,,0.0,
O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1,CID647933,,,,,,,0.0,,,,,,,,,,
O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1,CID655025,,0.0,,,,,,,,,,,,,,,
O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(S(=O)(=O)NC2CCCC2)cc1,CID655027,0.0,,,0.0,,,,,0.0,,,,,,,0.0,
Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1,CID655029,0.0,0.0,0.0,,,0.0,,,,,0.0,0.0,,,0.0,,
O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1,CID856198,,,,,,,,,,,,,,0.0,,,
O=C(NC1CC2CCC1C2)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1,CID651330,,,,,,,,,,,,,,,,0.0,
COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccnc2)cc1,CID5308619,,,0.0,,,0.0,,,,,,,0.0,,,0.0,
CCOC(=O)N1CCC(Nc2nc3ccccc3n3cnnc23)CC1,CID5308617,,0.0,,,,,,,,,,,,,,,
COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,CID5308611,,,,,,,0.0,0.0,,,,,,,,,
O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1,CID5308613,0.0,,,,,,,0.0,,,,,,,,,
O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1,CID833597,,,,,,,,,,,,,,0.0,,,
O=C1NC(=S)S/C1=C/c1ccc(N2CCOCC2)o1,CID1849004,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccco1,CID2235840,,,,,,,,,,,,0.0,,,,,
COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)cc1,CID1140084,,,,,,0.0,,,0.0,,,,,,,,
COc1ccc(CNC(=O)C2CCN(c3nccs3)CC2)cc1,CID651634,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,CID651630,,,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,
CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1,CID651632,,,,0.0,,,,,,,,,0.0,,,,
O=C1c2ccccc2NC2=NCC(CSc3ccc(Br)cc3)N12,CID5902829,,,,,,,,,,,,,,0.0,,,
Cc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc1=O,CID15944987,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1cc(C(=O)OCC)c(=O)n(NC(=O)c2cccnc2)c1N,CID5093951,,,,,,,,,,,,,,,0.0,,
O=C1CSC(NN=C2C3CC4CC(C3)CC2C4)=N1,CID1210295,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,CID3435984,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1,CID2954710,,,,,0.0,,,0.0,,0.0,,,,,,,0.0
COc1ccc(CCNC(=O)COc2nsnc2N2CCOCC2)cc1OC,CID1265381,,,0.0,,,,,,,,,,,0.0,,,
Cc1cccc(C(C)C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,CID2956710,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1,CID2998080,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1,CID2998083,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,
Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F,CID3243440,,,,,,0.0,0.0,0.0,,,,,0.0,,,,0.0
Cc1ccc(-n2c(=O)cc(NCc3cccnc3)[nH]c2=O)cc1,CID3238131,,0.0,,,,,,,,,,0.0,,,,,
O=C(C1CC1c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,CID3243442,,,,,,,,,0.0,,,,,,,,0.0
COc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,CID16195476,,,,,,,,,,,,,,0.0,,,
O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID3238139,0.0,0.0,,0.0,,0.0,,,,,,,,,,0.0,0.0
CC(=O)N1c2ccccc2C(C)CC12CCCCC2,CID2869174,,,,,,,,,,,0.0,,,,,,
Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12,CID2869173,,,,0.0,,,0.0,,,,0.0,0.0,0.0,,,0.0,0.0
FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1,CID2998661,,,,,0.0,,,,,,,,,,,,
Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1,CID2998660,,,,,,,,,,,0.0,,,,,,0.0
O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1,CID2998665,,,,,,,,,,,0.0,,,,,,
N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,CID2998664,,,,0.0,,0.0,,,,,,,,,,,0.0
CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1,CID649435,,,0.0,,0.0,,,,,,,,0.0,,,,
O=C(OC1CCOC1=O)c1ccc2ccccc2n1,CID2998669,,,0.0,,,,,,0.0,0.0,,,0.0,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)N1CC2Cc3cccc(=O)n3C(C2)C1,CID655800,,,,,0.0,,,0.0,,,0.0,,,,,,
CC(=O)OC(C(=O)NCc1ccco1)c1ccncc1,CID647140,,,,,,,0.0,,,,,,,,,,0.0
O=C(CSc1nnnn1C1CCCCC1)NCc1ccc2c(c1)OCO2,CID647143,0.0,,0.0,0.0,,,,,,,0.0,,,,,0.0,
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1,CID2919698,0.0,,0.0,,,,,,,,,,,,,0.0,0.0
COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(-n2cnnn2)cc1OC,CID653097,0.0,,,,,,,,,,,,0.0,,,,
COc1nc(Nc2ccc3c(c2)OCO3)nc(OC)n1,CID4342623,,0.0,,,,0.0,,0.0,,,,,,,0.0,,
Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1,CID653091,0.0,0.0,,0.0,,,0.0,0.0,,,,0.0,,,,0.0,0.0
CC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21,CID653099,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1,CID569750,,,,,,,,,,,,,,,0.0,,
COc1ccc(CC(=O)Nc2nc(-c3ccncc3)cs2)cc1,CID2123970,,,,,,,,,,,,,,0.0,,,
O=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br,CID1014343,,,,,,,,,,,,,,0.0,,,
O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccn2)CC1,CID1131733,0.0,,,,,,,,,,,,,,,,0.0
CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C)cc2)cc1,CID5343951,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1C(=O)Oc2ccc3ccccc3c2C1C1CCOC1=O,CID3937248,,,,,,0.0,,0.0,,,,,0.0,,,,
CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,CID974946,,0.0,,0.0,,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CCCc2ccccc21,CID3242710,,,,,,,,0.0,,,,0.0,,,,,
O=C(CC1CCS(=O)(=O)C1)NC1CCCCC1,CID3242717,,,,,,,0.0,,,,,,,,,,
Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1,CID3242714,0.0,,,,,,,,0.0,,0.0,,,,,,
CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1,CID2306931,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1,CID3236359,0.0,,,,0.0,0.0,,,,0.0,0.0,,,,,,
Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C,CID2295098,,,,,,,,,,,,,,0.0,,,
COc1ccc(CS(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,CID1484366,,,,,,,,,,,,,,0.0,,,
O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,CID1878742,,,,,,,,,,0.0,0.0,,,,0.0,,
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)n1,CID1112284,,,,,,,,,,,0.0,,,,,,
O=C(CSc1nc2ccccc2o1)NCc1n[nH]c(=O)c2ccccc12,CID644419,,,,0.0,,,,0.0,0.0,,0.0,0.0,,,,,
CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC2)s1,CID1295087,,,,,0.0,,,,0.0,,,,,0.0,,,
COc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,CID644410,,,,,0.0,0.0,0.0,,,,0.0,,,,,,0.0
Cc1nc2ncnn2c(N2CCN(C(=O)Cc3cccs3)CC2)c1C,CID644415,,0.0,,,0.0,,,,,,,,,,,,
O=C(OCC(=O)N1CCc2ccccc2C1)c1cccnc1Cl,CID2365118,,,,,,,,,,,,,,0.0,,,
COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccccc2)c1C,CID1023160,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)c2coc3ccccc23)cc1OC,CID645165,,,,,,0.0,0.0,,,,,,,0.0,,0.0,
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,CID1247966,,,,,,,,,,,,,0.0,,,,
O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,CID2536263,,,,,,0.0,0.0,,0.0,0.0,,,,,,,
CCOC(=O)N1CCC(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,CID3237006,,,,,,,,,0.0,,,,,,,,
CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,CID658351,,,,,0.0,,0.0,0.0,,,0.0,,,,,,
COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1,CID658353,0.0,,,0.0,,,0.0,,,,0.0,0.0,,,,,0.0
COc1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1,CID2134323,,,,,,,,,,,0.0,,,,,,
Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1,CID1267712,0.0,,0.0,0.0,0.0,,,,,,,,,0.0,,,0.0
Cc1cc2c(c(N3CCOCC3)n1)C(=O)OC2,CID653604,,,,,,,,0.0,,,,,,,,,
Cc1sc2nc3n(c(=O)c2c1C)CCCS3,CID2220297,,,0.0,0.0,,,,,,0.0,,,0.0,,,,
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,CID4463,,,0.0,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,
Cc1oc2c(c1C(=O)NCc1ccccc1)CCCC2,CID2194475,,,0.0,,,,0.0,,0.0,,,,0.0,,,,
COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)c(OC)c1,CID3244384,,0.0,,,0.0,,,,,,,,,,,,
O=C(NCCCN1CCCC1=O)c1cccs1,CID2225184,,,,,0.0,,0.0,,,,,,0.0,,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1,CID2095823,0.0,,0.0,0.0,,,,,,0.0,0.0,0.0,0.0,,0.0,,0.0
N#C/C(=C\Nc1ccc2cn[nH]c2c1)c1nc(-c2ccccc2)cs1,CID1934348,,,,,,,,,,,,,,,0.0,,
Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12,CID1257820,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1,CID563918,,,,,,,0.0,,0.0,,,0.0,,0.0,,,
O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12,CID2361912,,,,,,,,,,1.0,,,,,,,
CSc1nc(=O)c(-c2ccccc2N/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)n[nH]1,CID5433630,,,,,,0.0,,,,,,,,,,,
O=[n+]1cc(-c2cc3ccccc3o2)n([O-])c2c1CCCC2,CID666533,,,,0.0,0.0,0.0,0.0,,,0.0,,,,,,,
CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCC2)n1,CID889337,,0.0,,,0.0,,,,,,,,,,,,
CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,CID3419602,,,,,,,,,,,,,,0.0,,,
O=C(CSc1cccc2cccnc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,CID4557249,,,,,,,,,,,,,,,0.0,,
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc(Br)ccc1O2,CID3120512,,,,,,,,,,,,0.0,,0.0,,,
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1,CID4355373,,,,,,,,,,0.0,,,,,,,
OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,CID3000129,,,,,,0.0,0.0,0.0,,0.0,0.0,,,,,0.0,0.0
CSCCC1NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,CID3000124,,0.0,0.0,,0.0,,,,,,0.0,,,,,,
COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3cccnc3)c2)CC1,CID3000127,,,0.0,,0.0,,,,0.0,,,,0.0,,,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)s3)C2)cc1,CID4399342,,,,0.0,0.0,,,,,,,,,,,,
COC(=O)c1cc2ccsc2n1CC(=O)N(C)C1CCCCC1,CID6620140,,,,,,,,,,0.0,,,,,,,
COc1ccc(N(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1,CID2874961,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1=C(C)NC(Nc2nccs2)(C(F)(F)F)C1=O,CID3243020,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,,,0.0
COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,CID4384243,,,,,,0.0,,,,,,,,,,,
Cc1cccc(OCC2=N/C(=C\N(C)C)C(=O)O2)c1,CID1910563,,,,,,,,,,0.0,,,0.0,,,0.0,
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/C=C1\Nc3ccccc3C(=O)N1c1ccccc1)C=N2,CID6271327,,,,,,0.0,,,0.0,,,,,0.0,,,
COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1,CID4860412,,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccs1)C1CCC(=O)N1C1CCCCC1,CID3245861,0.0,0.0,,,0.0,0.0,,,,0.0,,,,,,0.0,
CCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OCC,CID3245860,,,,,,,,0.0,,,,,0.0,,,,
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1,CID2093896,0.0,,,,,,0.0,,,,,,,,,0.0,0.0
COc1cc2c(=O)n(CCCC(=O)NCC3CCCO3)c(=O)n(CC(=O)c3ccc(F)cc3)c2cc1OC,CID16193857,,,,,,,,,,,,,,0.0,,,
CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1,CID4011578,,,,,,,,,,,,,,0.0,,,
COc1ccc(C2C(C(=O)N3CCCCC3)CC(=O)N2c2ccc(OC)cc2)cc1,CID9551198,,,,,,0.0,,,,,,,,,,,
Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc2c1,CID9551195,,,,,,0.0,,,,,,0.0,,,,,
Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc2ccccc12,CID4076042,,,,,,0.0,,,,,,,,,,,
O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1,CID715379,,0.0,,,,,,,,,,,0.0,,0.0,,0.0
Cc1cc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)c(C)n1C,CID2603902,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,,0.0
COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12,CID666647,,,,0.0,,0.0,0.0,,,0.0,,,0.0,,,0.0,
CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S,CID892486,,,,0.0,0.0,,0.0,,,0.0,0.0,,,,,0.0,
CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1C(C)C,CID2244067,0.0,,,0.0,0.0,,,,0.0,,,0.0,,,,,
O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCCCC1,CID3245244,,,,,,,,,,,,,,,,0.0,
COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC,CID3245246,,,,,0.0,,,0.0,,,0.0,,,,,,
CCOc1ccc(Cc2nc(-c3nonc3N)no2)cc1OCC,CID729671,,0.0,,0.0,,,0.0,,,,,,,,,,
COc1ccc(-c2noc(C(=O)NCc3ccccc3Cl)n2)cc1OC,CID1509749,,,,,,,,,,,,,,0.0,,,
c1csc(-c2nn3cnnc3c3ccccc23)c1,CID1233931,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O,CID2225953,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1,CID3383947,,,,,,,,,,,,,,,0.0,,
CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,CID2219317,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,
CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21,CID2219315,,,,,0.0,,,,,,0.0,,,,,,
CCn1c(SCc2nc(-c3ccccc3)no2)nc2ccccc21,CID2927293,0.0,,,,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,
COc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,CID1815824,,0.0,,0.0,0.0,,0.0,0.0,,,,,,0.0,,0.0,
O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1,CID2929631,,,,,,0.0,,,,,,0.0,,,0.0,,
N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCN1CCOCC1,CID667118,0.0,,,,,,,,,,,,,,,,
COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N,CID667117,,,,,,,,0.0,,0.0,,0.0,,,,,
Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,CID12004507,,,,,,,,,,,,,,,0.0,,
O=C(C(=O)N1CCCc2ccccc21)N1CCCc2ccccc21,CID583500,,,,,,,,,,,,,,0.0,,,
O=S1(=O)N=C(N/N=C/c2ccc(Br)o2)c2ccccc21,CID5028145,,,,,,,,,,,,,,0.0,,,
O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccco1,CID691746,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)n(C)c1=O,CID2148503,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1,CID2608718,,0.0,,0.0,,,,,,,,0.0,,,,,
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1,CID663725,,0.0,,,0.0,,,,0.0,0.0,0.0,,,0.0,,,0.0
Cn1c(=O)n(CC(=O)NCc2cccnc2)c2ccccc21,CID663728,,0.0,,,,,0.0,,0.0,,,,,,,,
O=C1C=CC=C/C1=C\NN1C(=O)C2C3C=CC(CC3)C2C1=O,CID5335914,,,,,,0.0,,,,,,,,,,,
Cc1ccc(Cn2ncc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)ncnc32)cc1,CID661985,,,0.0,,,,,,,,,,,,,,
Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2,CID661987,,0.0,,0.0,0.0,0.0,0.0,0.0,,,0.0,,,,,0.0,0.0
Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc12,CID661981,0.0,,0.0,,,,,,,0.0,,,0.0,,,,0.0
O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1,CID2401602,,,,,,,,,,,,,,0.0,,,
CCOc1c(N2CCCCC2)c(=O)c1=O,CID2826620,,,,,,,,0.0,,,,,0.0,0.0,0.0,,
Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2n1C,CID2943505,,0.0,,,,,,0.0,,,,0.0,,,,0.0,
COc1cc2nc(=S)n(CCc3ccccc3)c(N)c2cc1OC,CID1482685,,,,,,,,,,,,,,0.0,,,
CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1,CID752989,,,,,,,0.0,0.0,,,,,,,,0.0,
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccncc1,CID1635729,,,,0.0,,,,,,,,,,,,0.0,0.0
Cn1nc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)c2ccccc2c1=O,CID664273,,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,0.0
CC(C)CC(NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1,CID16196394,,,,,,,,,,,,,,,0.0,,
Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1,CID969552,,,,,,,,,0.0,,,,,,,,
O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cccc2ccccc12,CID3220890,,,,,,,,,0.0,,,0.0,,,,,
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,CID4615,0.0,,,,,,,,,,,,,,,,0.0
c1coc(CNc2c3c(nc4ccccc24)CCC3)c1,CID720934,0.0,,,,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,0.0,
O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,CID2940850,,0.0,,,,,,,,0.0,,,0.0,,,0.0,
COc1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,CID2940859,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1,CID11837760,,,,,,,,,,,,,,,0.0,,
Cc1cccc(C(OC(=O)c2ccco2)C(=O)NCc2ccccc2)n1,CID650841,,,0.0,0.0,,,,,,,,,0.0,0.0,,,
O=C(O)CCC(=O)NC1CCCCCCC1,CID841719,,,,0.0,,,,,,,,,,,,0.0,
O=S1(=O)N=C(NC2CCCCCC2)c2ccccc21,CID733982,0.0,,0.0,0.0,0.0,,,0.0,,,,0.0,,,,,
CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)N2NC=NC2=N1,CID5390038,,0.0,0.0,0.0,,,,0.0,,0.0,0.0,,,,,0.0,0.0
CCOC(=O)C1=C(C)N2C(=C(C#N)C1c1ccc(C(=O)OC)cc1)SCC2(O)C(C)(C)C,CID5390031,,,,0.0,,,,,,,,,,,,,0.0
Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1,CID2042108,,,,,,,,,,,0.0,,,,,,
COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1,CID3639489,,,,,,0.0,,,,,,,,,,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1,CID979304,,,,,,0.0,,,,,,,,,,,
O=C(CC1CCCC1)NCCc1cn2ccccc2n1,CID4448969,,,,,,0.0,,0.0,,,,,,,,0.0,
CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O,CID3239575,,,,,,,0.0,,,,,0.0,0.0,,,,
c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12,CID3239576,,,,0.0,,,,,,0.0,,,,,,,
COC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O,CID660208,,0.0,,0.0,,,,,,,,,,,,,
CCc1nc(SCc2cccnc2)c(C#N)cc1C,CID660204,,,,0.0,,,0.0,,,,,,,,,,0.0
N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,CID4122238,,0.0,,0.0,0.0,,,,,,,,,,,,
Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,CID1246450,,0.0,,0.0,,,,,,,,,,,,0.0,
O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1,CID646942,,0.0,,0.0,,,,,,,,,0.0,0.0,0.0,,
O=C(CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2)NCc1ccco1,CID646946,,,0.0,,,,,,0.0,,,,0.0,,,,
O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,CID646945,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,
COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC,CID6409306,,,,,,,,,,,,,,0.0,,,
N#Cc1ccc(CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1,CID652299,0.0,,,0.0,0.0,,,,,0.0,,,,,,,
Cc1cnc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cn1,CID4635383,,,,,,,,,,,,,,0.0,,,
CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,CID2845562,,0.0,,0.0,,,0.0,,,,,,,,,,
CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCCC2,CID12004881,,,,,,,,,,,,,,0.0,,,
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,CID2523478,,,,,,,,,,,,0.0,,,,,
c1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1,CID659576,0.0,,,,,,,,,,,,,,,,
O=C(Nc1nc2ccccc2n1CCN1CCCC1)C1CCCCC1,CID659577,0.0,0.0,0.0,,,,,,,,,0.0,0.0,,0.0,,0.0
Cc1nc(-c2cccc(NC(=O)c3cccs3)c2)cs1,CID737898,,,,,,,,,,0.0,,,,,0.0,,
COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1,CID2264137,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1,CID3238281,,,0.0,,,,,,,,,,0.0,,,,
Cc1ccc(-c2csc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)cc1,CID2483721,,,,0.0,0.0,0.0,,0.0,,,0.0,,,,,0.0,
CCOc1ccccc1N1C(SCC(N)=O)=NNC1=C1C=CC(=O)C=C1,CID5447470,,0.0,,,,,,,,,,,,,,,
O=c1cc(C23CC4CC(CC(C4)C2)C3)[nH][nH]1,CID612723,,,,,,,0.0,,,,0.0,0.0,,,,,
COc1cc2c(C)nc3onc(-c4ccccc4)c3c2cc1OC,CID878649,,,,,0.0,,,0.0,0.0,,,0.0,,,,,0.0
CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)C1C,CID6144259,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCCc1ccccc1,CID3664934,,,,,,0.0,,,,,,,,,,,
Cc1ccc2c(c1)N/C(=C1/C=C(NC(=O)c3cc4ccccc4o3)C=CC1=O)O2,CID5346123,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1,CID1864167,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1,CID2419924,,,,,,,,,,,,,,0.0,,,
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1,CID2954691,,,,,0.0,,0.0,,0.0,,,,,,,,
COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC,CID9522373,,,,,,,,,,,,0.0,,,,,
COc1cc2ccccc2cc1C(=O)Nc1cccnc1,CID776754,,,,,0.0,,,,,0.0,,0.0,0.0,0.0,,,
Cc1ccc(CNc2nc3ccccc3s2)s1,CID834422,,,,0.0,0.0,,0.0,,,,,,,,,,
CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,CID2948245,,,,,,,,,,,0.0,,,,,,
O=C(NC1=NC2CCCCC2N1)c1ccccc1,CID2948240,,,,0.0,,,0.0,,,,,0.0,0.0,,,,0.0
COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,CID2549017,0.0,,,,,,,,,,,,,,,,
CCOc1ccc(N2C(=O)C3C(c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1,CID3657134,,,,,,,,,,,,,,0.0,,,
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,CID5330,,0.0,,0.0,,,,0.0,,,,,,,,,
COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccs2)c1,CID6398904,,,0.0,,,,,,,,,,,,,0.0,
O=N/C(C(=O)NC1CCCCC1)=C1\C=CC=CN1,CID6398905,,,,,,,,,,,,,,,,,0.0
O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,CID3118009,,,,,,,,,,,,,,,0.0,,
COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC,CID1312679,,,,,,,,,,,,,,,1.0,,
CC(C)COc1ccc2c(c1)c1c3c(nccn32)CCC1,CID624454,,,,,,0.0,,,,,,,,,,,
CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1,CID2997895,,,,,0.0,,,,,,,,,,,,
CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O,CID2997893,,,,0.0,0.0,,0.0,,,,,,,,,,
O=S1(=O)CCN2C(=N1)Sc1c2ccc2c1CCCC2,CID722169,,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,,
COc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,CID646172,,,0.0,,,,,0.0,,,0.0,,,,,,
O=C(NC1CC1)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1,CID646176,0.0,,,,,,,0.0,,0.0,,0.0,,,,,
CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2,CID2979288,,,,,0.0,,,,,,0.0,,,,,,
COC(=O)c1sccc1NC(=O)c1csc(C)c1,CID1245967,,,,0.0,,,0.0,,,0.0,,,0.0,0.0,,,
CCOc1c(C#N)c(C#N)c2nc(C)cc(C)n12,CID657503,,0.0,,0.0,,,,,,,,,,0.0,,,
CCN(CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,CID9551608,,,,,,,,,,,,,,,0.0,,
CNC(=O)c1cc2c(ccc3ccccc32)oc1=N,CID657504,,,,0.0,,,,,,,,,,,,,
Cc1nn(C)c(C)c1S(=O)(=O)NC1CCCc2ccccc21,CID3243361,,0.0,,0.0,,0.0,0.0,0.0,,,,,,,,,0.0
O=N/C=N/c1cccc2c1NON2,CID5389009,,,,,,,,,0.0,,,,,,,,
NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,CID3236252,,,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,
Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC(=O)Nc1ccccn1,CID3236256,,,0.0,,,,,,,,,,,,,,
Fc1ccc(-c2nnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1,CID2570528,0.0,,,0.0,0.0,,,,,,,,0.0,,,,
CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1,CID659909,0.0,0.0,,,,,,,0.0,,,,,,,,
Nc1nnc(CC(=O)NCc2ccccc2)s1,CID659908,,0.0,,0.0,,,0.0,,,0.0,,,,,,,0.0
Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C,CID747185,,,,0.0,,0.0,,,,,0.0,,,,,,
O=S(=O)(c1cccc2cccnc12)N1CCc2ccccc21,CID659903,,,,,,,0.0,,,,,0.0,,,,,
CC1(C(=O)NC2CCCC2)CCC(=O)N1CCC1=CCCCC1,CID3237705,,,,,,0.0,,,,0.0,,0.0,0.0,,,,
O=C(NCCc1c[nH]c2ccccc12)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1,CID4649066,,,,,,0.0,,,,,,,,,,,
Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12,CID4649064,,,,,,,,,,,,,,0.0,,,
O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F,CID4301104,0.0,,,,0.0,,,,,0.0,,,,,,,
CCOc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1OCC,CID2549804,,,,,,0.0,,,,0.0,,0.0,,,,,
Cc1ccccc1Nc1nc2nonc2nc1N1CCOCC1,CID785747,,,,,,,,,,,,,,,0.0,,
c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1,CID2029949,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,,,
O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1F,CID2119700,,,,,,,,,,,,,,,0.0,,
CCOCCCn1c(=N)c(C(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc21,CID2963489,,,0.0,0.0,,,,,,,,,,,,,
CC(C)OCCCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O,CID2489391,,,,,,,,,,,,,,0.0,,,
Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12,CID9550550,,,,,,,,,,,,,,0.0,,,
CC1CCN(CC(C)CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,CID9550554,,,,,,0.0,,,,,,,,,,,
O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1,CID986005,,,,,,,,,,0.0,0.0,,,,,,
O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1,CID2830313,,,,,,,,,,,,0.0,,,,,
O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2,CID5390049,,0.0,,,,,,0.0,,,,,0.0,,,,
CC1(C)SSC(=O)C1NC(=O)c1ccccc1,CID2828745,,,,,,0.0,,,,,,,,,,,
CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1ccccc1,CID3245738,,,,,0.0,,0.0,0.0,,,,,,0.0,,,
Cc1cc2cc(NC(=O)c3ccco3)ccc2[nH]1,CID1535106,,,,,,,,,,,0.0,0.0,,,,,
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1,CID2960779,,,,,0.0,,0.0,,0.0,,,,,0.0,,,
O=C(CN1C2CCC1CC(O)(c1cccnc1)C2)Nc1ccc2c(c1)OCO2,CID647447,0.0,,0.0,,,,,,,,,,,,,0.0,0.0
CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1,CID648658,,0.0,,,0.0,,,,,,,,,,,,
Cc1ccc2c(c1)=NC(=O)/C(=C1/N=C(C3CCCO3)ON1)C=2,CID5769461,,,,,,,,,,,,,0.0,,,,
CNC(SCc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O,CID5390045,,,0.0,,,,,0.0,,,,,0.0,,,,
COc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1OC,CID3133181,,,,,,,,,,,,0.0,,,,,
Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O,CID1267694,,,,0.0,0.0,,,,,,0.0,,,,,,
O=C1C(c2ccc(F)cc2)N(CC2COc3ccccc3O2)C(=O)CN1C1CCCCC1,CID3299387,,,,,,0.0,,,,,,,,,,,
CC1CC1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,CID4258341,,,,,,,,,,,,,,0.0,,,
CC1CCc2nn(CC(=O)NC3CCCC3)cc2C1,CID5307820,,,0.0,,,0.0,,0.0,,,,,,,,0.0,
O=c1nc(CSCc2ccccc2Cl)[nH][nH]1,CID973571,,,0.0,,,,,,,,,,,,,,
c1ccc(Cn2ccnc2SCc2nnc(-c3ccccc3)o2)cc1,CID973570,,,0.0,,0.0,,,,,,0.0,,0.0,,,0.0,
O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID645463,,,,,,,,,,,0.0,,,,,0.0,
O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,CID2125675,0.0,,,,,,,,,0.0,0.0,,,,0.0,,
Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12,CID704725,,0.0,,,,,,,,,,1.0,,,0.0,,
CCOC(=O)Cn1c(=O)c(-c2ccccc2NCc2ccccc2)nc2ccccc21,CID1204652,,,,,,,,,0.0,0.0,,,,,,,
O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CC1,CID861897,0.0,0.0,0.0,,0.0,,,,,,,,,,,,
COc1cc(NS(=O)(=O)N2CCCC2)cc(OC)c1OC,CID713213,,,0.0,0.0,,,,,,,,,,,0.0,,
COc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,CID2975615,,,,0.0,0.0,,,,,,,,,,,,
COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2,CID3240618,,,0.0,,,,,,,,,,,,,,
COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1,CID646704,,0.0,,0.0,0.0,,0.0,,,,,,0.0,0.0,,,0.0
Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,CID2160312,0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0
O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1,CID1250884,,0.0,0.0,,,,,0.0,,,,,,,,,
Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1,CID2975612,,,,,,,,,,0.0,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCC2)c1C,CID3240615,0.0,0.0,,0.0,,,,0.0,,,,,,,,,
Cc1ccccc1CSCC(=O)NC(=O)NCc1ccco1,CID2498659,0.0,,,,0.0,0.0,,,,,,,,,,0.0,
Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)c2ccccc21,CID16188248,,,,,,,,,,,,,,,0.0,,
CCSc1nc2ccccc2n1Cc1nc(N)nc(N(C)C)n1,CID1508717,,0.0,0.0,,0.0,,,,,,,,,,,,
O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,CID3148129,,,,,,,,,,,,0.0,,,,,
Cc1cccnc1NCC(O)COc1ccccc1,CID2922045,,,,0.0,,,,,,0.0,0.0,0.0,,,,,0.0
O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1,CID1167954,,,,,,,,,,,,,,0.0,,,
O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,CID3465910,,,,,,,,,,,,0.0,,,,,
Cc1cc(NC(=O)/C(C#N)=C/c2ccco2)n(-c2ccccc2)n1,CID2421445,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1OC,CID2474315,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)nc(-n2nc(C)c(Oc3ccccc3O)c2C)[nH]1,CID876879,,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,,
Cn1c(-c2ccc3ccccc3n2)nc2cnccc21,CID621221,,,0.0,0.0,,,,0.0,,0.0,,0.0,,,,,
COc1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1,CID1010420,,,,,,,,,0.0,,,,0.0,,,,
O=C(O)C1CSC(CCc2ccccc2)N1,CID666161,,,,,0.0,,,,,,,,,,0.0,,
Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1,CID2674720,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CCC3,CID666169,0.0,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1,CID2348253,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1,CID653826,,0.0,,,,,,0.0,0.0,,,,,,,,0.0
CC1(C)OC(=O)CC1C(=O)NCc1ccccc1,CID2886310,,,0.0,,,,,0.0,,,,,0.0,,,,0.0
O=C(CNC(=S)NC(=O)c1ccco1)c1ccccc1,CID1581712,,,,,,0.0,,,,,,,,,,,
CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1,CID653822,,,,,,,,0.0,,,,,,,,,0.0
CC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2,CID3149252,,,,0.0,,,0.0,,,0.0,,,,,,,
O=N/C=C1/C=CC(C(=O)NCCCNCc2ccccc2)=CN1,CID6324592,,,,,,,,0.0,,,,,,,0.0,,
O=N/C=C1/C=CC(C(=O)NCc2ccccc2)=CN1,CID6324593,,,,,,,,0.0,,,,,,,,,
O=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1,CID661460,,,,,0.0,,,,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1,CID6385568,,,,,,,,,,,0.0,,,,,,
COc1ccc(NC(=O)c2ccco2)c(NC(=O)Cc2cccs2)c1,CID2233875,,,,,0.0,,,,,,0.0,,,,0.0,,
O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1,CID1254624,,,,,,0.0,,,,,,0.0,,,,,
COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(OC)c2)c1C#N,CID1099100,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2,CID2351209,,0.0,,,,,0.0,0.0,0.0,,,,0.0,,,,
Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12,CID1309824,0.0,,,,,,0.0,,0.0,,,,0.0,,,0.0,
O=C(CCSc1ccccc1)Nc1nc2c(s1)COc1ccccc1-2,CID4113625,,,,,,,,,0.0,,,,,,,,
O=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1-2,CID2322798,,,,,,,0.0,,,,,,,,,0.0,0.0
C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1,CID1982054,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
O/N=C1\CCC\C1=C/c1ccco1,CID5742580,,,,0.0,,,,0.0,,,,,,,,,
Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,CID2242394,,,,,,,,,,,,,,,0.0,,
CC(=O)NC1C(c2nc3ccccc3s2)=C(c2ccccc2)C(=O)N1c1ccc(C)cc1,CID4660780,,,,,,0.0,,,,,,,,,,,
O=C1C=CC=C/C1=C/NC1CCCCC1N/C=C1/C=CC=CC1=O,CID5826589,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,CID1006701,,,,,,,,,,,,,,,0.0,,
Cc1nnc2n1NC(=C1C=CC(=O)C=C1)c1ccccc1-2,CID5591338,,,,,,0.0,,,,,,,,,,,
O=c1c2ccccc2nc(-c2ccco2)n1CCCn1ccnc1,CID663919,,,,0.0,,,,0.0,,,,,,,0.0,,
Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1,CID1245625,0.0,0.0,,0.0,,,0.0,,,0.0,0.0,,,,,0.0,0.0
O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1,CID796895,0.0,,,,,0.0,,,,,0.0,,,,,,
O=c1c2ccccc2nnn1CSc1ccccc1,CID2501640,,,,,,,,,,,,,,,0.0,,
Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccccc1,CID911226,,,,,,,,,,,,0.0,,,,,
Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1,CID1120346,,,,,,,,,,0.0,,0.0,,,,,
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,CID2098087,,,,,,,,,,,,,,0.0,,,
c1ccc(CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1,CID648248,,,,0.0,0.0,,0.0,,,,,,,,,0.0,
O=C(NC1CC1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,CID648242,0.0,,0.0,,0.0,,,,,,,,,,,,
COc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,CID648247,,,,,,,,0.0,,,,,0.0,,,,
Cc1cc(=O)oc2c1ccc1oc(/C(=N/O)c3ccccc3)c(C)c12,CID629012,,,0.0,,,,,0.0,,,,,,,,,
Cc1csc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1,CID4281383,,,,,,0.0,,,,,,,,,,,
O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1,CID972919,,,,,,,,,,,,,,0.0,,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,CID2971240,,,,0.0,,,,,,,,,,,0.0,0.0,
Cc1occc1C(=O)NC(C)C1CCCO1,CID2971248,,,0.0,,,,,,,,,,,,,,0.0
Nc1nc(SCC(=O)NCC2CCCO2)n[nH]1,CID2951130,,,,,,,,,,0.0,,,,,,0.0,
O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1,CID883887,,,,,,,0.0,0.0,,,,,,,,0.0,
COc1ccc(-n2c(SCC(N)=O)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1,CID1901252,,,,,,0.0,,,,,,,,,,,
CCC1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O,CID649598,,,,,0.0,,,,,,,,,0.0,,,
COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1,CID649597,0.0,,0.0,,0.0,,,,,,,,,,,,0.0
COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,CID649596,0.0,,,,,,,,0.0,,0.0,,,,,0.0,0.0
O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccc2nccnc2c1,CID649593,,,,,,0.0,0.0,0.0,,,0.0,,,,,,
CC1CCCCC1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,CID649592,,,,,,0.0,,,,,,,,,,,0.0
O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1,CID3193405,,,,,,,,,,,0.0,,,,,,
O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NC1CCCCC1,CID647534,0.0,,,0.0,0.0,,,,0.0,,,,,,,,0.0
Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1,CID2999703,,0.0,,,0.0,,0.0,,,,,,0.0,,,0.0,0.0
O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,CID2999702,,0.0,,,,0.0,,,,0.0,,,0.0,,,,
CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1,CID2999705,,,,,0.0,,,,0.0,,,,,0.0,0.0,,
Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1,CID2999707,0.0,,,,,0.0,0.0,,0.0,,,,0.0,,,,
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,CID3816461,,,,,,,,,,,,,,0.0,0.0,,
C=CCc1c(C)[nH]c(SCc2nc(=O)c3ccccc3[nH]2)nc1=O,CID2056626,,0.0,,0.0,,,,0.0,0.0,0.0,0.0,,,,,0.0,
N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2,CID1169238,,0.0,0.0,,0.0,,,,,,,,,,0.0,,
CC1(C)Cc2ccccc2-c2nnc(-c3ccccn3)n21,CID659431,,,0.0,0.0,,,0.0,,,,,0.0,,0.0,,,
O=c1nc[nH]c2nc3n(c12)CCCCC3,CID659437,0.0,0.0,,0.0,,,,0.0,,0.0,,0.0,,,0.0,,
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCCc1ccccc1,CID659435,,,,,,0.0,0.0,0.0,,,,,,,,,
CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(-c3ccco3)c2CO1,CID659439,,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,CID651204,,,0.0,,0.0,,,0.0,,0.0,,,,,,0.0,0.0
COC(=O)c1ccsc1NC(=O)C1=COCCO1,CID5310086,,,,,,,0.0,,,0.0,,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,CID651207,,,,,,,0.0,,,,,,0.0,,,0.0,
CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccco1,CID651200,,0.0,0.0,,,,,,0.0,,,,,,,0.0,0.0
O=S(=O)(ON(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,CID2301685,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc2nc(N/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1,CID7122815,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2ccccc2OCCn2cncn2)cc1,CID976119,0.0,0.0,,0.0,,,,,,,,,,,,,
O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21,CID1024691,,,,,,,,,,,,,,0.0,0.0,,
CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)o2)c1C,CID2456253,,,,,,,,,,,,,,0.0,,,
O=C(O)c1cc(NC(=O)C2CCCO2)cc(NC(=O)C2CCCO2)c1,CID2941664,,,,,,,,0.0,,,,,,,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2,CID2861907,,,,,0.0,,,,,,,,,,,0.0,0.0
c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1,CID764664,0.0,0.0,,0.0,,0.0,,,,,,,,,,,0.0
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1,CID4373090,,,,,,0.0,,,,,,,,0.0,,,
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1C,CID3276966,,,,,,0.0,,,,,,,,,,,
COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1,CID3219790,,,,,,,,,,,,,,0.0,,,
O=c1cccccc1NCc1ccccc1,CID794007,,,,,,,,,,,,0.0,,,,0.0,
CC(C)NCc1c(O)c(Br)cc2oc3c(c12)CCCC3,CID658786,0.0,,,,,,,,,,,,,,,0.0,0.0
O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1Cl)c1ccco1,CID1132512,,,,,,,,,,,,,,,0.0,,
CC1CCN(c2[nH]c(=S)c(C#N)c3c2CCCC3)CC1,CID658789,,,,0.0,,,,,,,,0.0,,,,,
Cc1ccc2cccc(S(=O)(=O)N3CCCc4ccccc43)c2n1,CID977647,,,,,,,,,,,,,,0.0,,,
Cc1nc(CC(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cs1,CID2440604,,,,,,,,,,,,,,0.0,,,
CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,CID2998821,,,,0.0,,,,0.0,0.0,,,,0.0,,,,0.0
C/N=C1/SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,CID2998820,,0.0,,,0.0,0.0,,0.0,,,,,0.0,,,0.0,
CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2,CID2998826,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0,
COc1cc(-c2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)o2)cc(OC)c1OC,CID2998824,,,0.0,,0.0,,,,0.0,,,,,,,,0.0
CC1(C)CC(O)C(CCC(O)c2ccccc2)C(C)(C)N1,CID3238524,,,,,,,,0.0,,,,,,,,,
NC(NC(=O)c1ccccc1)=C1C(=O)CCC1=O,CID654579,,,0.0,,0.0,,,0.0,,,,,,,,,
CC1CCN(CCNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,CID3238521,,,,,,,,,,0.0,0.0,,0.0,,,0.0,0.0
Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,CID2530865,,,,,,,,,,0.0,0.0,,,,,,0.0
O=C(CN1C(=O)COc2ccccc21)N(CCCN1CCOCC1)CC1CC=CCC1,CID654573,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1,CID731982,,0.0,0.0,0.0,,,,,,,,,,,,,
O=C(Nc1cccc2ccccc12)/C(Cl)=C/c1ccccc1,CID686982,,,,,,,,,,,,0.0,,,,,
CC1(C)CC(=O)C2=C(C1)OC(c1cccs1)C(C#N)=C2N,CID3239052,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
CC1CCCCN1Cc1ccc(-c2nnn(CC(=O)NC3CCCCC3)n2)cc1,CID3220583,,,,,,,,,,,,0.0,,,0.0,,
CCN1/C(=C(\C#N)C(=O)CCc2ccccc2)Nc2ccccc21,CID5711660,,,,0.0,,,,0.0,,,,,,,,,0.0
COc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21,CID2119296,,,0.0,0.0,0.0,,0.0,,,,,,,,,,0.0
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br,CID1316617,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
Cc1cc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)no1,CID3950427,,,,,0.0,,,0.0,,0.0,,,,,,,0.0
O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1,CID582518,,,,,,,,,,,,,,0.0,0.0,,
O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,CID946749,,,,0.0,,,,,,,,,,,,,0.0
Cc1cc(=O)oc2cc(OCC(=O)NCCc3nc4ccccc4[nH]3)ccc12,CID2177344,0.0,,0.0,,,,,0.0,,,,,,,,,
CCOc1ccc(C(=O)Cc2ccc3oc(C(=O)O)cc3c2)c(O)c1,CID2364461,,,,,,,,,,,,,,,,0.0,
Nc1nc(SCc2ccc3c(c2)OCO3)n[nH]1,CID977117,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,CID16191808,,,,,,,,,,,,,,0.0,,,
CCn1ncc(C2=NOC(C(=O)N3CCC(C(N)=O)CC3)C2)c1C,CID3238780,,,,0.0,,,,0.0,,,,,,,,,
O=C(CC1NC2CCCCC2NC1=O)Nc1ccc2c(c1)OCO2,CID2955688,,0.0,,,,,,,,,,,,,,,
OCCC1CN(Cc2cnn(-c3ccc(F)cc3)c2)CCN1Cc1ccsc1,CID16191802,,,,,,,,,,,,,,0.0,,,
N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1,CID2570225,,,,,0.0,,,,0.0,,,,,0.0,,,
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,CID2571578,,,,0.0,0.0,,,0.0,0.0,0.0,0.0,,,,,,
O=C(COc1cccc2ccccc12)N1CCN(c2ccccn2)CC1,CID892054,0.0,,,0.0,,,0.0,,,0.0,,,,,,,
O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1,CID2502847,,,,,,,,,,,,,,,0.0,,
O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1,CID3244054,,,,0.0,,,,0.0,,,,,,,,0.0,0.0
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,CID1099333,,,,,,,0.0,,,,,,,,,,
O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1,CID847800,,0.0,,,0.0,,,,,0.0,,,,0.0,0.0,,
O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1,CID847806,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,CID443955,,,0.0,,,,,,,,,,,,,,
COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1,CID2296200,,,,,,0.0,,,,,,,,,,,
CCc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1,CID5308879,,,,,,0.0,,,,,,,,,,,
Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2,CID1299473,,,,0.0,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,
C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1,CID1225567,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1ccccc1C(=O)O)C(=O)N1CCCCC1,CID2880628,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nnn(CC(=O)N(C)C3CCCCC3)n2)o1,CID861136,,,,,,,,,,,,,,,0.0,,
COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1,CID3202130,,,,,,,,,,,0.0,,,,,,
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2cccs2)c1,CID3208399,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1OC,CID1128438,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,CID2913271,,0.0,,0.0,,,,,,,,0.0,,,,0.0,
Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)n1,CID1478961,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2C)CC1,CID2920163,,,,,,,,0.0,0.0,0.0,,0.0,,0.0,,,
CCOc1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1,CID4270974,,,,,,,,,,,,,,,,0.0,
[O-][n+]1onc2c1CCc1c-2nc(-c2ccccc2)n1OCc1ccccc1,CID657568,0.0,0.0,,,,0.0,0.0,0.0,,,,0.0,,,0.0,,
CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2)c1C,CID959527,,,,,,0.0,,,,,,,,,,,
COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2,CID3241578,,0.0,,0.0,0.0,,,,,,,,1.0,,,,
Cn1cccc1Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1CCc1ccccc1,CID3243849,,,,,,0.0,,,0.0,,,,,0.0,,0.0,0.0
CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,CID2962098,,,,,,,,,,,,0.0,,,,,
Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,CID4517888,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)C/C(=N\NC(=O)C2CC23CCC3)C1,CID2834025,,,,,,,,,,,,,,,0.0,,
O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1,CID3241468,,,,0.0,,,,,0.0,0.0,0.0,,,,,,0.0
COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,CID3179249,,,,,,,,,,,,,,0.0,,,
COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,CID1235337,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1,CID3241460,0.0,,0.0,,,,,,,,,,,,,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21,CID3241462,,0.0,,0.0,,,,,,,,,,,,,
O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1Br,CID3886690,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1,CID3272728,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)nc(SCc2ccc3nonc3c2)n1,CID799235,,0.0,,,,,0.0,,,,,,,,,,
[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2,CID2737129,,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,
Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21,CID1208751,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(C)n2)nc1C,CID2171367,,,,,,,,,,,,,,,0.0,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1,CID1015636,,,,0.0,0.0,,,,,,0.0,,,,,,
COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,CID3211430,,,,,,,,,,,0.0,,,,,,
CCOC1OC(C(=O)N2CCOCC2)=CC(C)C1CCCO,CID16195870,,,,,,,,,,,,,,,0.0,,
O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccnc1,CID3238099,,0.0,,,,,,,,0.0,,,,,,,
CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O,CID2834685,,,,,,,,,,,,0.0,,,,,
O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccc(Cl)cc1,CID4411958,,,,,,,,,,,,,,,0.0,,
O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1,CID851331,,0.0,,,,,,,,,,,,,,,
CC(=O)c1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,CID3178115,,,,,,,,,,,,,,0.0,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,CID3240796,,0.0,,0.0,,,,,,,,,,0.0,,,0.0
CC1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,CID3235829,,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,0.0,,,,0.0
CCOC(=O)N1CCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1,CID3240798,,0.0,,,,,,,0.0,,0.0,0.0,,,,,
CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1,CID3240799,,,,,0.0,0.0,,,,,0.0,,,,,,
OCCC1CN(Cc2cccc(OC3CCCC3)c2)CCN1Cc1ccsc1,CID16191477,,,,,,,,,,,,,,,0.0,,
N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2,CID787437,,,,,,,0.0,,,,,,,,,,
O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1,CID1608349,,,,,,,,,,,,0.0,,,0.0,,
Nc1ncc(CCN2CCOCC2)c(-c2ccc(F)cc2)n1,CID3578049,,,,,,,,,,,,,,,0.0,,
Brc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1,CID2849830,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,CID1285137,0.0,,,,,,,,0.0,,,,,,,0.0,0.0
COCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,CID16188562,,,,,,,,,,,,,,,0.0,,
Cc1noc(C)c1C(=O)Nc1ccccn1,CID1244041,,,0.0,0.0,,,,0.0,0.0,,,0.0,0.0,,0.0,,
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,CID5775,,,,0.0,,0.0,0.0,,,,0.0,,,,,,
COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1,CID3246799,,,0.0,,,,,,,,,,,,,,
Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1,CID3246796,0.0,0.0,,0.0,0.0,,,,,,,,,0.0,,0.0,
Cc1ccsc1/C=c1\sc2ncnn2c1=O,CID3246790,0.0,,,,,,,,,,,,1.0,,,,
Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1,CID3222063,,,,,,,,,0.0,,,,,,,,
O=C(CN(C(=O)c1csnn1)c1cccc2ccccc12)NC1CCCC1,CID3222060,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,CID660676,,,,0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0,0.0
Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2)Nc2ccccc2)n1,CID1894552,,,,,,,,,,,,,,0.0,,,
COc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1,CID2595599,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/c1ccco1)c1cccs1,CID668404,,,,,,,,,,,,,,,0.0,,
N/C(=N\OC(=O)COc1ccccc1)c1cccnc1,CID5348016,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1,CID15995741,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccc2ccccc2c1)NC1=C/C(=C2\Nc3ccccc3O2)C(=O)C=C1,CID5348018,,,,,,0.0,,,,,,,,,,,
Cc1ccc(Nc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)s2)c(C)c1,CID4317885,,,,,,,,,,,,,,,0.0,,
Cc1cc(-c2ccccc2)nn1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C,CID657578,,,,0.0,,,0.0,0.0,,,,,,,,,
COc1cc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC,CID1238236,,,0.0,0.0,,,,,,,,,,,0.0,,
Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,CID2327953,,0.0,0.0,0.0,,,0.0,,0.0,,0.0,,,0.0,0.0,,
Nc1nc2sc3c(c2c(=O)s1)CCCC3,CID647240,,,,,,,,,,,,,0.0,,,,0.0
COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)cc1,CID647245,,0.0,,,,,,,,,0.0,,,,,,
O=C(NCc1ccccc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,CID3160513,,,,,,0.0,,,,,,0.0,,,,,
CC1Oc2ccccc2C=C1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCCN(C)C,CID5310711,,,0.0,,,0.0,,,,,,,,,,,
CSc1nnc(C)c(/C=C/Nc2ccc(C)cc2)n1,CID6409773,,,,,,0.0,,,,,,,,,,,
O=C1CN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c2ccccc2N1,CID2122838,,,,,,,,,0.0,,,,0.0,,,,
Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1,CID2122833,,,,,0.0,,,,0.0,,,,,,,,
Cc1c(C2OC(=O)C3(CCCCC3)C(=O)C2(C)C)c(=O)n(-c2ccccc2)n1C,CID662638,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,,,
Cc1cc2oc(=O)cc(C)c2c(=O)o1,CID136944,,,,,,,,,,,,,0.0,,,,
O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC1CC1,CID2546266,,0.0,,0.0,,,,,,,,,0.0,,0.0,0.0,0.0
CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)N1,CID3244297,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCOCC1,CID652825,,0.0,,,,,0.0,0.0,,0.0,,,,,,,
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NCc1ccccc1,CID652824,,,,0.0,,,,,,,,,0.0,,,,
COc1cc2c(cc1NC(=O)CN(C)Cc1nc(=O)c3ccccc3[nH]1)oc1ccccc12,CID2698178,,,,,,,,,0.0,,,,,,,,0.0
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1,CID652820,0.0,0.0,,,0.0,,,0.0,,0.0,,,,,,0.0,0.0
CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1,CID6372735,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12,CID1301021,,,,,,,,,,,,,0.0,,,,
COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1,CID3243080,,,,,,,,0.0,,,,,,,0.0,,
c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1,CID723044,,,0.0,,,,,,,0.0,,,,,,0.0,
Cc1cc(=O)nc(S/C=C/c2ccccc2)[nH]1,CID723041,,0.0,0.0,0.0,0.0,,,,,,,,,,,,0.0
c1ccc2nc(-c3nc4ccccc4o3)ccc2c1,CID723043,0.0,,,,,,,0.0,0.0,,,,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,CID2909339,,,,,,,,,,0.0,,,,,,,
Cc1ccc(C)c(C(=O)c2c(C)nc3sccn23)c1,CID2998377,,,,,,0.0,,,,,,,0.0,,,,
O=C(Nn1cnnc1)c1cc(-c2ccccn2)nc2ccccc12,CID2998379,,0.0,0.0,0.0,,,,,,,,,,,,,
Cc1cc(-n2ccc(=O)[nH]c2=O)nc(-c2ccccc2)n1,CID745131,,0.0,,0.0,,,,,,0.0,0.0,,,,,,
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1,CID1088691,,0.0,0.0,0.0,,,,,0.0,0.0,,,,,,0.0,
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccco1,CID1362129,,,,,,0.0,,,,,,,,,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)NC1=NCCS1,CID2676802,,,,,0.0,,,,0.0,,,,,,,0.0,
CCOC(=O)c1[nH]c(=O)[nH]c1COC(=O)c1cc2ccccc2o1,CID691328,,,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,
O=C(N/N=C/c1ccc2cccnc2c1)c1ccco1,CID691323,,,,,,,,,,,,,,,0.0,,
COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1,CID3792953,,,,,,,,,,,,0.0,,,0.0,,
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,CID1301231,,0.0,,,,,,0.0,,,,,,,0.0,,
CN1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1,CID2985000,,0.0,,,0.0,,,,,,,,,,,,
C/C(NN)=C1\C(=O)N=c2ccc(Br)cc2=C1c1ccccc1,CID5443072,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)CCC4)nc2n1,CID2570751,,,,,,,,,,,,,,0.0,,,
CSCCC(NC(=O)c1ccccc1)C(=O)NC1CCCC1,CID2974031,,0.0,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,
Cc1n[nH]c(N2CCN(Cc3ccccc3)CC2)nc1=O,CID734751,,,,,,,,0.0,,,,0.0,,,0.0,,
Cc1n[nH]c(N2CCc3ccccc3C2)nc1=O,CID734753,,0.0,0.0,,,,,,,,,0.0,,,,,
O=C(Cn1nnc(-c2ccncc2)n1)Nc1ccc2c(c1)CCC2,CID651056,,0.0,,,,,,,,,,,,,,,
CC1=C(C(=O)OC2CCCC2)C(c2ccc(C)o2)C2=C(CC(c3cccs3)CC2=O)N1,CID2906240,,0.0,,,,,,,,,,,,,,,
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12,CID2548564,0.0,,,,,0.0,,,0.0,,0.0,0.0,0.0,,0.0,,
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)C1CCCO1,CID2955007,,,,,0.0,,0.0,,,,0.0,0.0,,,,,0.0
O=C(Nc1ccccc1C(=O)NCc1ccco1)NC1CCCCC1,CID665349,,0.0,,,,,0.0,,0.0,,0.0,,0.0,,,,
Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,CID665343,,,,0.0,,,,,,,,0.0,,,,,
Cc1cc(=O)[nH]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N,CID657959,0.0,,,,,,0.0,,,,0.0,0.0,,,,,0.0
Cc1cccc(NC(=O)C(=O)NCCCc2ccccc2)c1,CID1607802,,,,,,,,,,,,,,,0.0,,
CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1,CID657953,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,,
CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1,CID657957,,,,,0.0,0.0,0.0,,,,,,0.0,,,,
CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CC(C)(C)OC2,CID657954,,,,,,0.0,,,,,,,,0.0,,0.0,
O=c1c(N2CCCCC2)coc2ccccc12,CID615208,,,,,,,,,0.0,,,,0.0,,0.0,0.0,
CCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccnc1)Cc1ccco1,CID648783,,,,,,,,,,0.0,,,,,,,
O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID648782,,,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,0.0,,,
O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccco2)CC1,CID648781,,0.0,,,,,,,,,0.0,,,,,,
O=C(CC(C(=O)O)C1CCCO1)NCCc1ccc2c(c1)OCO2,CID648785,,,,,,0.0,,,,,0.0,,,,0.0,,0.0
CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2c1C,CID1253477,,,,,,,,0.0,,0.0,,,0.0,,,,0.0
COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1,CID648789,0.0,0.0,0.0,,,,,,0.0,0.0,,,,0.0,,,
CC1(Cc2cn(CCC#N)c3ccccc23)OCCO1,CID657594,,,,,,,,,,,,,0.0,0.0,,,
CCCc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]1,CID1084803,,,,,,,,,,,,,,0.0,,,
COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1,CID653901,,,0.0,,0.0,,,,,,,,,,,,0.0
O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccncc1,CID653903,,,,,,,0.0,,,,,,0.0,,0.0,,
Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21,CID653902,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,,,
Cc1sc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C#N)c1C,CID653904,,,,,0.0,,,,0.0,,,0.0,,,,,
Cc1ccc(NC(=O)NC2CCN(CC(=O)Nc3nccs3)CC2)cc1,CID653909,,,,,0.0,,0.0,,,,,,,,,,
CN(C)c1nc(N)nc(-c2ccco2)n1,CID745956,,0.0,,0.0,,,0.0,,,,,,0.0,0.0,,,
N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,CID745957,,,,0.0,0.0,,,0.0,,,,,,,,,0.0
O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncccn1,CID2893786,,,,0.0,,,,0.0,,0.0,,,0.0,,,,
O=C(Nc1nc(COc2ccccc2)cs1)C12CC3CC(CC(C3)C1)C2,CID4083896,,,,,,0.0,,,,,0.0,0.0,,,,,
COC1(c2cc(-c3ccccc3)nc(N)n2)CCCCC1,CID745958,0.0,,0.0,,,,,,,,,0.0,,,,,
O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,CID4883020,,,,,,,,,,,,0.0,,,,,
CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,CID3239114,,0.0,,,0.0,,,,,,,,,,,0.0,
COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,CID3243930,0.0,0.0,,,,0.0,,,,,,,,,,,0.0
CCC1Sc2ccccc2N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,CID3243932,0.0,,,,,,,,,,,,,,,,
CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N,CID3243939,,,,,0.0,0.0,,,,,,,0.0,,,,0.0
O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,CID1247744,,0.0,,,0.0,,,0.0,,,0.0,,,,0.0,,
O=C(Nc1sccc1C(=O)N1CCOCC1)c1cccnc1,CID1247743,0.0,,,0.0,,,,,,,,,,0.0,,,
O=C(Nc1cnccn1)c1csc2ccccc12,CID1247749,0.0,,,0.0,,,,,,,,,,,,0.0,
O=C(CCCN1CCOCC1)c1ccc2c(c1)OCCO2,CID649033,,,,,,,,,,,,,0.0,,,,
O=C(CN1C(=O)CSC1=O)Nc1ccc2c(c1)OCCO2,CID649037,,,0.0,,,,,0.0,,,,,,,,,
O=C(NC1CCN(Cc2ccccc2)CC1)C1COc2ccccc2O1,CID649034,0.0,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,,
COc1cccc(NC(=O)N2CCCC2C(=O)NC2CC2)c1,CID649039,,,,,,,,0.0,,,,0.0,,,,,
O=C(COc1cccc2ccccc12)NCc1ccco1,CID873964,,,,,,0.0,,,,,,,,,,,
CN(C)/C=C/C(=O)c1nnn(C2CCCCC2)c1NC1CCCCC1,CID687394,,0.0,,,,0.0,,0.0,,,,,,,,,0.0
c1ccc(Nc2nc(-c3ccncc3)cs2)cc1,CID746609,,,,,,,,,,,0.0,0.0,,,,,
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2,CID2434102,,,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,
CCO/C(O)=C1/C(=O)C2=C(CCCC2)N(Cc2ccco2)C1=O,CID5767481,,,,,,0.0,,,,,,,,,,,
O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1,CID3239057,,0.0,,,,,,,,,,,,,,0.0,
OCCN(Cc1ccccc1)CC1CC2C=CC1C2,CID2846217,,,,,,,,0.0,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,CID2950607,,,,,,,,,,,,,,,0.0,,
CCN(CC)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c(C)c1,CID3242527,,,,,,,,,0.0,,,,,,,,
Cc1cc(C)nc(SCc2csc(N)n2)n1,CID683952,,0.0,,,,,0.0,,,0.0,,,0.0,,,,
CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1,CID648796,,,,,,,,,,,,,,,,0.0,
NC1=NC(=O)CC(C(=O)NCc2ccccc2)S1,CID2892879,,,,,,,0.0,,,,,,,,,,
COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccoc1C,CID655509,0.0,,0.0,,,,,,,,,,,,,,
O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccnc2)CC1,CID2162777,0.0,,,,,,0.0,,0.0,,,,,,,,
C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,CID4545544,,,,,,,,,,,,,,0.0,,,
O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C/c1cccs1,CID1931116,,,,,,,,,,,,,,0.0,,,
COC(=O)c1nonc1NCn1nnc2ccccc21,CID659548,,0.0,,0.0,,,,,,,,,,,,,
CN1CCN(CC#CC2(O)CCCCC2)CC1,CID649843,,,,0.0,,0.0,,,,0.0,,,,,,,
Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2=O)c(C)o1,CID5308318,,,,,,,,0.0,,0.0,,,,,,0.0,
O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc2C1,CID5308315,,,,,,,,,,,,,0.0,,0.0,,
O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID5308314,,,,,,,0.0,,,,,,0.0,,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1C=CCCC1,CID3794572,,,,,,,,,,,,,,,0.0,,
O=C(c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12)N1CCSCC1,CID3831824,,,,,,0.0,,,,,,,,,,,
Cc1nc2ccccc2c2oc(C(=O)N3CCN(C4CCCCC4)CC3)cc12,CID5307470,0.0,,0.0,,,,,0.0,,0.0,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)NC1CCCCCC1,CID5307472,,,,,,,,0.0,,,,,,,,,
CC1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1,CID5307477,0.0,,,,,0.0,,,,,,,,,,,
CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCCC1)cn2C,CID5307478,,,0.0,,,,,,,,,,,,,0.0,
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12,CID5343422,,,,,,0.0,,,,,,,,,,,
N#C/C(=C\c1ccco1)c1nc2ccccc2s1,CID5769288,,,,,,,,,,,,,,0.0,0.0,,
CCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21,CID4626501,,,,,,0.0,,,,,,,,,,,
c1ccc(C2OC3c4cccc5cccc(c45)C3N2c2ccccc2)cc1,CID9549751,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1COC(=O)Cn1c(C)nc2ccccc21,CID2422366,,,,,,,,,0.0,,,,0.0,,0.0,,
CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C,CID2416095,,,,,,,,,,,,,,,0.0,,
CCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1,CID5309042,,,0.0,0.0,,,,0.0,0.0,,0.0,,0.0,,,,
CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1,CID5309043,,,,,,,,,,,,,0.0,,,,
CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,CID5309041,,,,,,0.0,,,,,,,,,,0.0,0.0
COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,CID5309048,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,CID2954452,,,,,,,0.0,0.0,,,,,0.0,,,,
O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2,CID1044983,,,,,,,,,0.0,,,,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1,CID5343288,,,,,,0.0,,,,,,,,,,,
O=C1CCCN1CCC1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,CID2961824,,,,,,,,,,0.0,,,,,,,
O=C(CCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,CID5308064,,,,,,,,,,,,,,,,0.0,
CN(C)c1nc(Oc2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)nc(N(C)C)n1,CID1318798,0.0,,,,,,,,,0.0,,0.0,,,,,
COc1cccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1,CID4219491,0.0,,,,0.0,,,0.0,,,,,,,,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1,CID5308063,,,,,,,,0.0,,,,,,,,0.0,
COC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21,CID1257701,,,0.0,,,,,,,,0.0,,,,,,
COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,CID2121277,,,,,,0.0,,0.0,0.0,0.0,0.0,,,,0.0,,
O=C(Nc1ccccc1C(=O)OCn1nnc2ccccc2c1=O)c1ccco1,CID2121272,,,,,,,,0.0,,,,,,,,,
c1ccc(Cn2cc(CN3CCCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1,CID16189143,,,,,,,,,,,,,,,0.0,,
CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1,CID2841562,,,,,,,,,,,,,,0.0,,,
Fc1ccccc1NC1CCN(Cc2ccccc2)CC1,CID867403,,,,,,,0.0,,,,,,,,,,
CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,CID3688989,,,,,,0.0,,,,,,,,,,,
c1ccc2c(c1)CCCn1nnnc1-2,CID712159,,,,,,,,0.0,,,0.0,0.0,,,,,
CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2,CID2222618,,,,0.0,,,,0.0,,,,,,,,,
CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2356521,,,,,,,,,0.0,,0.0,,,,,,
O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCN(c2ccccn2)CC1,CID5308060,,,,,,,,,,,,,0.0,,,0.0,
Cc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1,CID4681504,,,,,,,,,,,,,,,0.0,,
O=C(CSCCc1ccccn1)Nc1cccnc1,CID3242218,,,,,,,,0.0,,0.0,,,,,,,0.0
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cnccn1,CID656073,,0.0,,,0.0,,,,,,,,,,,,
COc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1,CID651210,,0.0,,,0.0,0.0,,,,,0.0,0.0,,,,,
Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)c(S(=O)(=O)N2CCOCC2)c1,CID2363090,,,,,0.0,0.0,,,,,,,0.0,,,0.0,
N#C/C(=C\c1ccc(N2CCCCC2)o1)C(N)=O,CID798024,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)c1cc(=O)n(CCc2ccc(OC)cc2)/c(=N/c2ccc(F)c(Cl)c2)s1,CID1518978,,,,,,,,,,0.0,,,,,,,
O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CCCCC1,CID1091502,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1,CID2928093,,,,,,,,,0.0,,,,,,,,
Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1,CID2366780,,,0.0,,,0.0,,,,,,,,,,,
CCNc1nc(-c2cc3ccccc3o2)cs1,CID2091972,,,,,,,,,,,,,,,0.0,,
CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O,CID568720,,,0.0,,,,,0.0,,,,,,,0.0,0.0,
N=C1S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N1c1ccc2c(c1)OCO2,CID1361166,,,,,,0.0,,,,,,,,,,,
Cc1n[nH]c(=O)nc1N1CCN(c2ccccc2)CC1,CID2789527,0.0,,,0.0,,,,0.0,,0.0,,0.0,,,0.0,,
Cc1n[nH]c(=O)nc1NCC1CCCO1,CID2789521,,,,,,,,,0.0,,0.0,0.0,,0.0,0.0,,
O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,CID3241740,,,,,0.0,,,,0.0,,,,,,,,
Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3241742,,,,,,,,,,,0.0,0.0,,,,,
C=C1N(CCCCCC(=O)O)C(=O)OC12CCCCC2,CID3241743,,0.0,0.0,,,,0.0,0.0,,,,,,,,,
CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccccc1,CID3241744,,,,,0.0,,,,,,,,,,,,0.0
CCc1ccc(S(=O)(=O)NCc2csc(C)n2)s1,CID3237364,,,,,0.0,,,,0.0,,,,,,,,
Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N3CCOCC3)c3nnnn3c12,CID1466220,,,,,,,,,,0.0,,,,,,,
CSC1=NC2C(N1)N(C)C(=O)N2C,CID3384741,,,,,,,,,0.0,,,,,,,,
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1,CID1232314,,,,,,0.0,,,,,,,,0.0,,,
COC(=O)c1c(SCC(=O)Nc2ccc(C)cc2)nc(=O)[nH]c1C,CID2544755,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,CID2124908,,,,,,,,,0.0,,,,,,,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2ccccc2n1,CID1481403,,,,,,,,,0.0,,0.0,,,,,,
O=C(OCN1C(=O)c2ccccc2C1=O)c1ccco1,CID892962,,,,,,,,0.0,0.0,0.0,,,,0.0,0.0,0.0,
C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O,CID1472488,,,,,,,,,,,,,,0.0,,,
O=C(Oc1ccc(OC(=O)N2CCOCC2)cc1)c1ccccc1,CID975181,0.0,,,,,,0.0,0.0,,,,,0.0,0.0,,,
FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2,CID2997875,,,,,,,,,,,,,,,,,0.0
O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc2c(c1)OCO2,CID659994,,,,0.0,,,,,,0.0,,,,,,,
COC1=CC=C/C(=C\NNC(=O)CC2C(=O)NN=C2C)C1=O,CID5345716,,,,,,,,,,,,,,,0.0,,
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCN1CCOCC1,CID2149976,,0.0,,,,,,,,,,,,,,,
O=C1NC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)=NN2Cc1ccccc1,CID2974588,,,,,,,,,,,,,,0.0,,,
COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C,CID3648937,,,,,,0.0,,,,,,,,,,,
COc1nonc1NCn1nc(C)cc1C,CID728881,,,,0.0,,,0.0,,0.0,,,,0.0,,0.0,,
O=C(NC(=S)NC1CCSC1=O)c1cccs1,CID2908370,,,,,,,,,,,,,,0.0,,,
O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1,CID1069122,,,,,,,,,,,,,,0.0,,,
OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCCC1,CID16191159,,,,,,,,,,,,,,,0.0,,
CCc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2s1,CID1285074,,,,0.0,0.0,,0.0,,,,,,0.0,,,,
COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)cc1OC,CID16191152,,,,,,,,,,,,,,0.0,0.0,,
O=C1CC(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21,CID16191154,,,,,,,,,,,,,,0.0,,,
Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)nc3c2)cc1,CID2857660,,,,,,0.0,,,,,,0.0,,,,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1118039,,,,,,,,0.0,,,,,,,,,0.0
O=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1nc(=O)c2ccccc2[nH]1,CID3213331,,,,,,,,,,,,0.0,,,,,
CCn1cc(CNC(=O)C2C3CCC(C3)C2C(=O)O)cn1,CID3241014,,,,,,,,,,0.0,,,,,,,0.0
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,CID2754,0.0,0.0,0.0,,,,,,,,,,0.0,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,CID1295821,,,,,0.0,,,,0.0,,,,,,,,
CCN(CC)c1nc(C)c(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)s1,CID2100716,,,,,,,,,,,,,,0.0,,,
c1cncc(-c2nnc(SCCSc3nnc(-c4cccnc4)o3)o2)c1,CID645484,,0.0,,0.0,,,,,,,,,,,,0.0,0.0
O=C(C1COc2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2928665,,,,0.0,,,,,,,,,,,,,
CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,CID2215233,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1,CID16190203,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,CID4118105,,,,,,,,,0.0,,,,,,,,
O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1,CID2233093,0.0,,0.0,0.0,,,,,,0.0,0.0,,0.0,,0.0,,
O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCOCC1,CID2232943,,,,,,,,,0.0,,,,,0.0,,,
O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1,CID2122975,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
O=C(NNC(=O)C1CC1)c1ccc(-c2ccccc2)cc1,CID833146,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1cn(CCc2ccccc2)nn1,CID649335,,,,,,,,,,,0.0,,,,,,0.0
O=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2,CID649331,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,,0.0,0.0
O=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1,CID649330,,0.0,,0.0,,,,0.0,,,,,,,,,0.0
COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1,CID649333,0.0,,0.0,,,0.0,,,,,,,,,,,
Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2ccccc12,CID655294,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,0.0,,,,0.0
CCc1nnc(NC(=O)CN2CCC(O)(c3ccccc3OC)CC2)s1,CID655293,,0.0,,,0.0,0.0,,,,0.0,,,,0.0,,,
c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,CID655290,0.0,0.0,,0.0,0.0,,0.0,,,,,,,0.0,,0.0,
Nc1cc(=O)nc(SCC(=O)Nc2cccc3ccccc23)n1CCc1ccccc1,CID1520606,,,,,,0.0,,,,,,,,,,,
COc1ccc(-n2c(N3CCN(C)CC3)nc3sc4c(c3c2=O)CCCCC4)cc1,CID667410,0.0,,,,,,0.0,,,,,,,,,0.0,
O=c1cc(CSc2ccccn2)[nH]c(N2CCN(c3ccccc3)CC2)n1,CID667413,,,,,,,,0.0,,,0.0,,0.0,,,,
COc1cc2c(cc1OC)CN(C(=O)CC1CC3CCC1C3)CC2,CID667414,,,,,,0.0,,0.0,,,,,,,,,
CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1,CID1441329,,,,,,,,,,,,0.0,,,,,
Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,CID3239808,,0.0,,,0.0,0.0,,,,,,,,,0.0,0.0,
COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O,CID3239809,0.0,,,,0.0,,,0.0,,,,,,,,,
CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N,CID3239800,1.0,0.0,,,0.0,,,,,,0.0,,,,0.0,0.0,
CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,CID3239801,,,,,,0.0,,,,,,,,,,,
O=C1CSC(c2cccnc2)N1C1CCCCC1,CID3239802,,,,,,0.0,,,,,0.0,,,,,,
O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,CID1296306,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ccc21,CID5308885,,,0.0,,,,0.0,,,,,,,,,,
O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,CID3220717,,,,,,,,,,0.0,,,,,,,
Nc1nnc(N2CCc3ccccc32)s1,CID5308887,,0.0,,0.0,,,,0.0,,,,,,,,,
CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2Cc2ccco2)cc1,CID3220719,,,,,,,,,,0.0,0.0,,,,,,
Cc1nn(C(=O)N2CCCCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,CID1302072,0.0,,0.0,,,,0.0,0.0,,,,,,0.0,,,0.0
Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C,CID2084695,0.0,,,,,,,,0.0,0.0,,0.0,0.0,0.0,,,0.0
Nc1nncn1C(=O)c1cccs1,CID649991,,,,,,,,,,,,0.0,1.0,,0.0,,
O=C(Oc1ccc2cccc(OC(=O)N3CCOCC3)c2c1)N1CCOCC1,CID649992,,,0.0,,,,,,0.0,,,,,,0.0,,
Cc1cc(C)nc(NC2=NC(=O)CC3C(=O)NCCN23)n1,CID649995,,0.0,,0.0,,,,,,,,,,,,,
CCOC(=O)CNC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,CID649994,,0.0,,0.0,0.0,,,,,,,,,,,,
O=C(NCc1cccs1)NC1CCCCC1,CID649999,,0.0,,,0.0,0.0,,,,,,,0.0,,,,
COCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccs1,CID652986,,,0.0,0.0,,,,,,,,,,,,,
O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1,CID652984,,,0.0,,,,,,,,,0.0,0.0,,,,
O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2951066,,,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,,,,
CCn1nnnc1SCC(=O)Nc1cc(C)on1,CID855252,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCCO2,CID3210613,,,,,,,,,,,,0.0,,,,,
FC(F)(F)c1nc2nncn2c2c1CCCCC2,CID654120,,,,,,,,,0.0,,,,,,,,
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,CID93504,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1,CID3243013,,,,,,0.0,,,,,,,,,,,0.0
CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1,CID3193819,,,,,,,,,,,,0.0,,,,,
Cn1ncc(N/C=C2\C=CC=CC2=O)c1C(=O)N1CCOCC1,CID5389050,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C,CID534110,,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0,
CN1C(=S)SC(/[N+]([O-])=C\c2ccco2)C1(C)C,CID5389054,,,,,,,,,,,,,0.0,,,,
Cc1ccc(-c2nnc(N(NC(=S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1,CID1825875,,,,,,,,,,,,,,,0.0,,
O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1C(=O)c1ccccc1,CID4359309,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)C2=CC3=NC(c4ccco4)CC(C(F)(F)F)N3N2)n(-c2ccccc2)n1,CID5309671,0.0,,,,,,,,,,,,,,,,
c1ccc2cc(CC3=NCCN3)ccc2c1,CID610682,,,,,,,,,,,,0.0,,,,,0.0
C=CCC1=CC=C/C(=C\Nc2ncccc2O)C1=O,CID5413753,,,,,,,,,,,,,,0.0,,,
Cc1nc(NC(=O)c2csc3ccccc23)sc1C,CID1225717,,,,,0.0,,,,,0.0,,,,,,,
O=C(CSc1ccccc1)Nc1ccccc1N1CCOCC1,CID2091613,0.0,,,0.0,0.0,,,,,,0.0,0.0,0.0,,,,0.0
Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12,CID1290769,0.0,0.0,,,,,,,,,0.0,,,,,0.0,
O=C(c1ccc(C(=O)N2CCCc3ccccc32)nc1)N1CCCc2ccccc21,CID1356857,0.0,,,,0.0,,,,,0.0,,,0.0,,,,
O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,CID1085650,,,,,0.0,,,,,,,,,0.0,,0.0,
Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,CID6272597,,,,,,,,,,,,,,0.0,,,
CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1,CID2830648,,,,,,,,,,0.0,0.0,,,,,,
CC12CN3CCN(CC(C3)C1(O)CN1CCOCC1)C2,CID551783,,,,,,,,0.0,,,,,0.0,,,,0.0
O=C1NC2=C(CCCC2)C(=O)/C1=C(\O)NCC1CCCO1,CID5766036,,,,,,,,,,,,,0.0,,,,
COc1cc(C(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)cc(OC)c1OC,CID2948955,,,,,,,,0.0,,,0.0,,0.0,,,,0.0
Nc1c(C2=NCCO2)nnn1Cc1ccccc1,CID563388,,,,,,,0.0,0.0,,,,,0.0,0.0,,,
S=C(NCCc1ccccc1)NCCc1ccccc1,CID799650,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21,CID665469,,0.0,,,,,,,,,,,,,,,
CC1CN(C(=O)c2nn(C)cc2[N+](=O)[O-])CC(C)O1,CID4427813,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)NCC2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3,CID3238928,,,,,,,,0.0,,,,0.0,,,,,
O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,CID3238920,,,0.0,0.0,,,,0.0,,,,,,,,,
NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12,CID3238926,0.0,,,,,,,,,0.0,,,,,,,
CCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F,CID3238927,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
FC(F)(F)c1cccc(NCc2cn3cccnc3n2)c1,CID700205,0.0,,,0.0,,,,,0.0,,,,,,,,0.0
Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,CID2612432,0.0,,,0.0,0.0,,0.0,,,,,,0.0,0.0,,0.0,
O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCN(Cc2ccccc2)CC1,CID3242583,,0.0,,,,,,,0.0,,,,,,,,0.0
Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,CID3239039,,0.0,0.0,,,,,,,,,,,,,,
O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,CID2238182,,,,,,,0.0,,,,,0.0,0.0,,,,
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C3CCCC3)CC2)CC1,CID3242588,,,0.0,,,0.0,,,,,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,CID3239033,,,0.0,0.0,,0.0,,0.0,,,,,,,,,
CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1,CID2336554,,,,,,0.0,,,,,0.0,,,,,,
O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1,CID564890,0.0,0.0,,0.0,,0.0,,,,,0.0,0.0,0.0,,0.0,,
O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1,CID2967187,,,,,,,0.0,0.0,,,,0.0,0.0,,,,
O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1,CID2066738,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,CID2394151,0.0,,,,,,,,0.0,,,0.0,,,0.0,0.0,0.0
Cc1ccccc1N1C(=O)CC(SC2=NCCS2)C1=O,CID599043,,,,,,0.0,,,,,,,,,,,
N#C/C(=C/c1ccncc1)c1nc2ccccc2s1,CID5767382,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N,CID652151,,,0.0,,,,0.0,,,,,,0.0,,,0.0,
N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,CID652153,,0.0,,,,,0.0,,,,,,0.0,,0.0,0.0,
COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1,CID1488535,,,,,,,,,,,,0.0,,0.0,,,
O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1,CID3243874,,,,,,,,,,,,0.0,,,,,
Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21,CID3243875,0.0,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1,CID645355,,,,,0.0,,0.0,,,,0.0,0.0,,,,,
O=C(/C=C/c1ccco1)Nc1ccc(C(=O)N2CCOCC2)cc1,CID896452,,,,,,,,,,,,,,,0.0,,
CC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1,CID6018908,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccs1,CID2128214,,,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,
COc1ccc(-c2cc(=O)oc3cc4occ(C)c4cc23)cc1,CID707778,,,,,,0.0,,,,,,,,,,,
O=C(NC1CC1)C1=CC(C2CCCCC2)CC(OCc2ccc(CO)cc2)O1,CID16197003,,,,,,,,,,,,,,,0.0,,
CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(N(C)C)cc3)CC2=O)N1,CID2965960,,,,,,,,0.0,,,,,,,,,
Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CC1,CID2601734,,0.0,,,,,,,,,,,0.0,,,0.0,
COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,CID4613247,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1,CID7197243,,,,,,,,,,,,,,,0.0,,
C/N=C1\SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1,CID5107376,,,,,,,,,,,,,,,0.0,,
O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1,CID2560737,,0.0,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,
COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1,CID2051224,,,,,,,,0.0,0.0,,,0.0,0.0,,,0.0,0.0
CCOc1ccc2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2c1,CID645978,0.0,,,,0.0,,,,,,,,0.0,,,0.0,
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2,CID2081470,,,,0.0,,,,,,,0.0,,0.0,,,0.0,0.0
CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccco1,CID645973,0.0,0.0,,,0.0,,,0.0,,0.0,,0.0,,,,,
Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1,CID645972,0.0,,,,,,,,,,0.0,,,,,,
O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,CID974022,,0.0,,,,,,0.0,0.0,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1,CID3237839,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,,,0.0
N#CCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N,CID3237836,,,,,,,,0.0,,,,,,,,,
Cc1ccc(CNC2=NCCCCC2)n1C,CID2123596,,,,,,,,0.0,,,,0.0,,,,,
O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,CID3237832,,,,,,,0.0,,,,,,,,,,0.0
OCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1,CID2882827,,,,,,0.0,,,,,,,,,,,
CSc1nncc(/C(C)=N/Nc2ccccc2)n1,CID11948860,,,,,,,,,,,,,,,0.0,,
OC1CN=C2Sc3ccccc3N2C1,CID658141,,,,0.0,0.0,,0.0,,,,,,,,,,0.0
O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,CID5308292,0.0,,0.0,,,0.0,,,,,0.0,,0.0,,,0.0,
O=C(NC1CCCCCCC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5308293,,,,,,,,,,,0.0,,0.0,,,,
C(=N/c1nc2ccccc2n1CCN1CCCCC1)\c1ccc2c(c1)OCO2,CID658144,,,,,,0.0,,0.0,,,0.0,,,,,,
CCN(CC)c1nc(-c2nn[nH]n2)nc(N(CC)CC)n1,CID709345,,,,,0.0,,,,,,,,,,,,
Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,CID2126078,,,0.0,,0.0,,,,,,,,,0.0,,0.0,
O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1ccccc1,CID4338529,0.0,,,,0.0,,,,,,,,,,,,
CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,CID1281755,,,,,,,,,,0.0,0.0,0.0,,,,,
CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCOC2=O)CC1,CID16189843,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,CID2124528,,0.0,,0.0,,,,,0.0,,,0.0,0.0,0.0,,,
c1ccc(-c2cc(-c3nc(-c4cccnc4)no3)c3ccccc3n2)cc1,CID2053489,,0.0,0.0,0.0,,,,,,,,,,,,0.0,
O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1Cc1ccco1,CID3870077,,,,,,0.0,,,,,,,,,,,
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2,CID660447,,,0.0,,,,,,,0.0,,,,,,,
CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1,CID660442,,0.0,,,,,,,,0.0,,,,,,,
N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1,CID660443,,0.0,,0.0,,,,,0.0,0.0,,,,,,,0.0
O=C(NCNC(=O)c1ccccc1)c1ccccc1,CID347743,,,,,,,,,0.0,0.0,,,,0.0,,,
CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,CID866658,,,,0.0,,,,,,,,0.0,,,,0.0,0.0
Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,CID2318690,0.0,0.0,,0.0,,,0.0,,,,,,,0.0,,0.0,0.0
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1,CID2441538,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1,CID1165870,,,,,,,,,,,,0.0,,,,,
c1ccc(Cc2nnc3n2CCCCC3)cc1,CID657668,,0.0,,,,0.0,,,,,,,,,,0.0,
COC(=O)/C=c1\s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O,CID661715,,,,,,,0.0,0.0,,0.0,,,0.0,,,0.0,0.0
CCOC(=O)/C(C#N)=C1/CCCCCN1C,CID657667,,,0.0,,,,,0.0,,0.0,,,,,0.0,,0.0
COc1ccc2cc(CCNC(=O)C3CC3)c(=O)[nH]c2c1,CID3243045,0.0,0.0,0.0,,,,,,,,0.0,,,,,,0.0
Cc1ccc(CCNC(=O)Cn2cccc2)cc1,CID3243044,,,,,,,,,,,,,,,,0.0,
O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,CID3243046,,,,,,,,,,0.0,,,,,,,0.0
CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,CID3236751,,,0.0,,0.0,,,0.0,0.0,,0.0,,,,,0.0,
O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21,CID704262,,,,,0.0,,,,,,,,,,,,
Cc1nnc(SCc2cccc(Oc3ccccc3)c2)n1N,CID2792080,0.0,0.0,0.0,0.0,,,0.0,,,,0.0,,0.0,,,,
COc1ccc(CCC(=O)NCc2cn3ccsc3n2)cc1,CID3242362,,,,,0.0,,,0.0,,,0.0,,,,,,0.0
Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C,CID2106262,,,,,0.0,,0.0,,,,,,,,,,0.0
Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(=O)n(-c2ccccc2)n1C,CID2464231,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,CID2545985,,,0.0,,0.0,,,,,,0.0,,,,,,0.0
CCOc1ccc(C2(Cc3ccccc3)C(=O)c3ccccc3C2=O)cc1,CID1205010,,,,,,0.0,,,,,,,,,,,
CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)[nH]c2c1,CID5217891,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)N1CCCCC1,CID1039741,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccccc1O)c1cccs1,CID853399,,,,,0.0,,0.0,,,0.0,,,,0.0,,,
CN(C)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1,CID656131,0.0,,,,,,0.0,,,,,,,,,,
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1,CID656130,,,,,0.0,,,,,0.0,,,,,,,0.0
O=C(Cn1cnc2ccccc2c1=O)NCc1ccco1,CID893670,,,,,,,,,0.0,,,,,,,,0.0
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,CID1094311,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,,
COCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21,CID2768310,,,,,,0.0,,,,,,,,,,,
Cc1c(NS(=O)(=O)c2cccc3nsnc23)c(=O)n(-c2ccccc2)n1C,CID660964,0.0,0.0,0.0,,0.0,,,,0.0,,,,,,,0.0,0.0
Cc1ccc(Cl)cc1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,CID15945109,,,,,,,,,,,,,,0.0,,,
CCC(SC1=N/C(=C/c2ccccc2OC)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1,CID5292844,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(c2ncnc3c2oc2nc(C)c4c(c23)CC(C)(C)OC4)CC1,CID667383,0.0,,,,,,,,,,,,,,,,
Cn1c(=O)c2[nH]c(NCC3CCCO3)nc2n(-c2ccccc2)c1=O,CID667389,,0.0,,0.0,,,,0.0,,,,,,,,,
CSc1nsc(SC)c1NC(=O)N1CCCCC1,CID684493,,,,,,,,,0.0,,0.0,,,,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,CID3244708,,,,,,,,0.0,,,,,,,,0.0,0.0
Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(C=O)CC2)cc1,CID2189264,,0.0,,,,,,,,,,,,,,,0.0
CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1,CID800429,,,0.0,,,,0.0,,,,,,0.0,,0.0,,
CCN1C(SCc2nc(-c3cccs3)no2)=NN/C1=C1\C=Nc2ccccc21,CID5741502,,,,,,,,,,,,,,,0.0,,
CC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1,CID4919580,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)c1ccn[nH]1)c1cn(C)nc1C,CID1204365,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1-c1ccc(F)cc1,CID2369592,,,0.0,,,,,,0.0,,,,,,,,
Cc1cc[n+](C2=NC(=O)S/C2=C\NNC(=O)c2ccccc2[O-])cc1C,CID15944683,,,,,,,,,,,,,,,0.0,,
Cc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)c(C)n1-c1cccc(Br)c1,CID1012352,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1,CID2284357,,,,,,,,,,,,,,,0.0,,
Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C,CID2555135,,,,,0.0,,,,,,0.0,0.0,,,,,
O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,CID2973101,,,,,,,,,0.0,,,,,,,,
O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1,CID2243191,,,,,,,,,,0.0,,,0.0,,,,0.0
O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2,CID2243196,0.0,0.0,0.0,,,,,0.0,,,,,,,,0.0,
Cc1nc2c(c(N3CCOCC3)n1)OCC(=O)N2,CID660798,,0.0,,,,,,,,,,,,,,,
CSc1nc2nc3c(c-2c2nn[nH]n12)CCCC3,CID660799,,0.0,,,0.0,,,,,,,,,,,,
O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID2209959,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,CID1241123,,,0.0,0.0,,,,,,,,,,,,0.0,0.0
CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2CC1C,CID3240559,,,,,,0.0,,,,,,,0.0,,,,
O=C(O)CSc1nnc(Cn2cnc3ccccc32)n1CCc1ccccc1,CID647024,0.0,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,0.0,
COc1cccc(/C=N/n2cnnc2)c1OCc1ccccc1,CID804230,,,,,,,,0.0,,,,,,,0.0,,
CN1CC(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1,CID4269490,,,,,,0.0,,,,,,,,,,,
O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,CID3244754,0.0,,,,,0.0,0.0,0.0,,,,,,,,,0.0
O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccncc2)CC1,CID1360932,0.0,,,,,,,,,0.0,,,,,,,0.0
O=C(N/N=C/c1ccc(F)cc1)c1c(O)[nH]c2ccccc2c1=O,CID914673,,,,,,,,,,,,,,0.0,,,
O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CID666866,0.0,,,,0.0,,,,,,,,,,,,
CCOC(=O)c1cnc(N2CCOCC2)[nH]c1=O,CID666867,,,,,,,,,0.0,,,,,,,,
O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3,CID666860,0.0,,,,0.0,,0.0,,,,,,,,,,
CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,CID3194282,,,,,,,,,,0.0,0.0,0.0,,,,,
N=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3,CID755448,,,,,,0.0,,,,,,,,,,0.0,
CC(=O)c1nc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)sc1C,CID2956890,,,,,,,,,,,,,,0.0,,,
Cc1ccnc2c(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cccc12,CID3127893,,,,,,0.0,,,,,,,,,,,
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC,CID1248060,0.0,,,0.0,,,,,0.0,0.0,0.0,,,,,0.0,
O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1,CID2214811,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,,,
CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2,CID7200105,,,,,,,,,,,,,,,0.0,,
O=C(CCC1CCCC1)N1CCN(C(=O)c2cccnc2)CC1,CID644598,,0.0,0.0,,,,,,,,,,0.0,,,,
O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1,CID644597,,0.0,,0.0,0.0,,,,,,,,,,,,0.0
O=C(CCN1C(=O)C2(OCCO2)c2ccccc21)c1ccccc1,CID644594,,,,,,,,0.0,,0.0,,,0.0,,,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCC1,CID1152555,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
CC(C)C(NC(=O)C1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,CID666241,,,0.0,,0.0,,,0.0,0.0,,,,,,,,
CCCc1cc(=O)n2[nH]c(NCc3cccs3)nc2n1,CID666245,,0.0,0.0,,,,,0.0,,0.0,,,,,,,
CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O,CID1313404,0.0,,,,,,,,0.0,,,,,,,,0.0
O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCCC1,CID806492,,,,,,,,,,,,,,0.0,,,
CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,CID1253088,,,,,,0.0,,,,,,,,,,,
COc1ccccc1-n1c2nc3ccccc3nc2c2c(=O)n(-c3cc(C)cc(C)c3)cnc21,CID1829532,,,,,,,,,,,,,,,0.0,,
COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1,CID2087479,0.0,0.0,,,0.0,,,,,,0.0,,,,,,
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCO2,CID1158540,,,,,,,,,0.0,,,,,,,,
Cc1c(/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,CID1388334,,,,,,,,,,,,,,,,0.0,
Cc1ccc(SCC(=O)NCCC2=CCCCC2)cc1,CID2175467,,,,,,,,,,,,0.0,,,,,
O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1,CID652429,,,,,,,,,0.0,,0.0,,,,,,
C1CCc2c(nnc3c2-c2nonc2CC3)C1,CID652421,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,,,,
O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccnc1,CID652423,,,,,,,0.0,,,,,,0.0,,,,
O=C(c1ccc(Br)o1)N1CCN(C/C=C/c2ccccc2)CC1,CID1027437,0.0,,,,,,,,,,0.0,,,,0.0,,0.0
COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,CID648969,,,,,,,,,0.0,,,,,,,,
O=C(CN1CCCCCC1=O)OCc1ncc(-c2ccccc2)o1,CID2563593,0.0,,,,,,,0.0,,,,,,,,,
Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1,CID3238652,,,0.0,0.0,,0.0,,,,,,0.0,0.0,,,,
CN(CC(=O)N1CCN(C2CCCCC2)CC1)S(=O)(=O)c1cccc2nsnc12,CID3238650,,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,0.0,0.0
COc1ccc(CNc2nc3c(c(C(F)(F)F)n2)CCCCC3)cc1,CID3238654,,,,,0.0,,,,,,,,,,,,0.0
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCc2ccccc21,CID3238655,,,,,,0.0,,0.0,,,0.0,,,,,,0.0
O=C(CN1CCOCC1)n1c2ccccc2c2ccccc21,CID654866,,,,,0.0,,,0.0,,,,0.0,,,,,
O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,CID654863,,,,0.0,,,0.0,,,,0.0,,,,0.0,0.0,0.0
O=C(/C=C/c1ccc2c(c1)OCO2)n1cnc2ccccc21,CID5349262,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N/C(=N/C(Cc2ccccc2)C(=O)O)c2ccccc2)cc1,CID2873453,,,,,,0.0,,,,,,,,,,,
O=C(CSCc1c(F)cccc1Cl)NCc1cccnc1,CID2712468,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)cc1,CID2945327,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1,CID795681,,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,0.0,0.0,0.0,
CCCn1nnc(NCc2ccc(OCc3cccs3)c(OC)c2)n1,CID2084150,0.0,,0.0,,0.0,,0.0,,0.0,,,,,,,,0.0
O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccn2n1,CID5309237,,,,,,,0.0,0.0,,,,,,,,,
O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID4112011,,,,,,0.0,,,,,,,,0.0,,,
CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccncc4)ccc3n2)CC1,CID5309231,,0.0,,,,,,0.0,,,,,,,,,
CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCCC3)cc21,CID5309233,,,,,,,,,,,,,,0.0,,,
O=C(NCCCN1CCOCC1)C1CCC(=O)N1CCc1ccccc1,CID5309232,,,,,,,,,,,,,0.0,,,,
O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CCCCC2)s1,CID647806,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,0.0,,,
O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1,CID5309238,,,0.0,,,,,,,,0.0,,,,,,
Cc1nnc2n1N=CC=C(c1ccccc1)S2,CID647802,,,,0.0,,,,,,,,,,,,0.0,
N#CC(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)=C1Nc2ccccc2N1,CID5685112,,,0.0,,,,,,,,,,,,,,
COC(=O)Cc1[nH]nc2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2,CID654289,,,0.0,,,,,,,,,,,,,,
N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3,CID654285,,,0.0,,,,,,,,,0.0,,,,,
O=C(CCc1nnc(COc2ccccc2)o1)NCc1ccc(Cl)s1,CID16191093,,,,,,,,,,,,,,,0.0,,
Brc1ccc(-c2nnc(-c3cccnc3)c3conc23)cc1,CID1214599,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccco1,CID9551342,,,,,,,,,,0.0,,,,,,,
O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,CID757453,0.0,,,0.0,,,,0.0,,,,0.0,,,,,
Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1,CID3152331,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,CID5308721,,,,,,,,0.0,,,,,,,,,
COCCN1Cc2cccc(C(=O)NCc3ccccn3)c2C1=O,CID5308723,,0.0,,,,,,0.0,,0.0,,,,,,,
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1,CID5308728,,0.0,,,,,,0.0,,,,,,,,,0.0
O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCCCC1,CID5309491,,,,,,,,,,,,,,0.0,,0.0,
CCn1c(C(=O)Nc2ccsc2C(=O)OC)cc2sc(Cl)cc21,CID5309490,,,,,,,,,,,,,,,,0.0,
COc1ccc(C2(O)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,CID651708,,,,,,,0.0,,,,,,,,,0.0,
Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccco2)cc1,CID1248841,,,,,,,,,,,0.0,,0.0,,,0.0,
Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)N1CCOCC1,CID666141,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1,CID651701,,,,,0.0,,,,,,,,,,,,
Nc1cc(=O)nc(SCCNS(=O)(=O)c2ccccc2)[nH]1,CID651700,,0.0,,,,,,,,0.0,,0.0,,,,,
Nc1nonc1C(=O)OCC(=O)N1CCOCC1,CID651703,,,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCCO2)CC1,CID2955174,,,0.0,,,,0.0,,,,,,,,,0.0,
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,CID1775,,,,,,,,0.0,,,,,,,,,
Cc1cc(OCC(=O)Nc2cc(C)nn2-c2ccccn2)c2c3c(c(=O)oc2c1)CCC3,CID666147,0.0,,,,,0.0,0.0,,0.0,,,,,,,,
c1ccc2[nH]c(CSc3nnc(-c4ccncc4)o3)nc2c1,CID156525,,,,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,0.0,0.0,
Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,CID726503,0.0,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0
CC1CCN(c2c(NCc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)c(=O)c2=O)CC1,CID15944872,,,,,,,,,,,,,,0.0,,,
CCc1c(C(=O)NN/C=C2\C=NN=C2c2ccc(F)cc2)csc1C,CID15944673,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21,CID2053134,,0.0,,,,,,,0.0,0.0,0.0,,,0.0,,,0.0
O=c1ccnc(Sc2ncccc2[N+](=O)[O-])[nH]1,CID100319,,,,,,,,,,,,0.0,,0.0,0.0,,
Cc1nnc(SCc2cc(=O)nc(N3CCN(Cc4ccccc4)CC3)[nH]2)s1,CID1974243,,0.0,,0.0,,,,,0.0,0.0,0.0,0.0,,,,0.0,0.0
COc1ccccc1-n1cnc2[nH]cnc(=O)c21,CID5347020,,,,,,0.0,,,,,,,,,,,
Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCN(C)CC2)c1C,CID1078143,,0.0,,,0.0,,,,,0.0,0.0,,,,,,0.0
CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1,CID3202427,,,,,,0.0,,,,,,0.0,,,,,
O=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2C1CCCC1,CID3655573,,0.0,,,,,0.0,,,,,,,,,,
c1ccc(Oc2cc(-c3ccccc3)ncn2)cc1,CID824763,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2ccccc2-n2cnnn2)cc1,CID738194,,0.0,0.0,,,,,,,,,,0.0,,,,
C(=C/c1ccccc1)\CSc1ccccn1,CID5713317,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)cc1,CID5307291,,0.0,,,,0.0,,,,,,,0.0,,,,
O=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1,CID5307293,,,0.0,,,,,,,,,,,0.0,,,
Cn1c(C(=O)NCCCN2CCCC2=O)cc2c(=O)n(C)c3ccccc3c21,CID5307292,,0.0,,,,0.0,,,,,,,,,,,
COc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1,CID5307294,0.0,,,,,,,0.0,,,,0.0,,,,,
O=C(NC1CC1)C1CC(=O)N(C2CCCCC2)C1,CID3243531,,,,,,,,,,,0.0,,,,,,
O=C(CCCc1ccccc1)NC1CCSC1=O,CID2915927,,,,0.0,0.0,,,0.0,,,0.0,,,,,0.0,
O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(Cc2ccccc2)CC1,CID3243537,,,0.0,,,,,,,,,,,,,,
CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1,CID2574766,,,,,,,,,,,,,,,0.0,,
Cc1ccc(Cn2nc(C)c(NC(=O)C3CC3)c2C)cc1,CID1225696,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccon1)c1csc2c1CCCC2,CID1225694,,0.0,0.0,,0.0,,,,,0.0,,,,,,,0.0
Cc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1,CID3241971,,0.0,,,,,,,,,,,,,,,
Cc1nn(CC(=O)NCCCN2CCOCC2)c(C)c1[N+](=O)[O-],CID3145049,,,,,,,,,,,,0.0,,,,,
Cc1c(C(=O)N2CCOCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,CID3241978,,,0.0,,,,0.0,,,,,,,,,,0.0
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccco1,CID875910,,,,,,,,,,,,0.0,,,,,
CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)sc2c1,CID2998694,,,0.0,,0.0,,,,0.0,,,,,,,0.0,
O=C(CCc1ccccc1)Nc1nnc(-c2cccs2)o1,CID2104509,0.0,,,0.0,0.0,,,,,,,,0.0,0.0,,0.0,0.0
O=C(CCc1c[nH]c2ccccc12)NCC1CCCO1,CID2999224,0.0,0.0,,,,,,,,,,0.0,,,,,0.0
Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C,CID2999220,,,,,0.0,,,,,,,,,,,,
O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,CID2108611,,,,,,,,,,,,,,,,,0.0
COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1,CID2108615,,0.0,,,0.0,,,,,0.0,,,,,,,
COc1ccc(N2C(=O)CCC(C(=O)N(C)C3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1,CID3239174,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)cc1OC,CID3239175,,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,,,,,
CC(O)c1nc2ccc(Cc3ccc4nc(C(C)O)[nH]c4c3)cc2[nH]1,CID3239176,,,,,,,,0.0,,,,,,,,0.0,
CCC1(CC)C(=O)NC(=O)N=C1NCCc1c[nH]c2ccccc12,CID659172,0.0,,,,,,,,,,,,,,,0.0,
Cc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1,CID659171,,,,,,,0.0,,,0.0,,,,,,,
CCn1c(=N)n(CC(=O)c2cccc(OC)c2)c2ccccc21,CID659178,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,,,,0.0,
CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,CID2096639,,,,,,,,,0.0,0.0,,0.0,,,,,
O=C(O)CC(NCc1ccco1)C(=O)OCCc1ccccc1,CID661440,,,,,0.0,,,0.0,,,,,,,,,0.0
CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C,CID2229882,,,,,,,,,,,,0.0,,,0.0,,
Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCCCC2)c1,CID2960521,,,0.0,,,,0.0,,,,,,,,,,
COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,CID699193,,,,,,0.0,,,0.0,,0.0,,,,,,
Cc1cnc(C(=O)Nc2ccccc2-c2ccc(C)o2)cn1,CID645091,,,0.0,,,,,,,,,0.0,,,,,
Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)o1,CID645093,0.0,,,0.0,0.0,,,0.0,,,,,,,,0.0,0.0
COc1cc(C)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,CID645094,,,0.0,,,,,,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3ncnn3c2C)CC1,CID3245011,,0.0,,0.0,,,,0.0,,,,,,,,,
COC1=C/C(=C/Nn2c(SC)nnc(C(C)(C)C)c2=O)C=CC1=O,CID5344301,,,,0.0,,,,0.0,,,,,,,,,
COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1,CID1048732,,,,,,0.0,,,,,,,,,,,
Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,CID1473801,,,,,,,,,,,,0.0,,,,,
CN(C(=O)c1c(Cl)nc2sccn12)C1CCCCC1,CID2312946,,0.0,,,0.0,,,,,,,,,,,,0.0
Nc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1,CID2459754,,,,,,,,,,0.0,0.0,0.0,,,,,
O=C(c1csc2c1CCCC2)N1CCN(c2ncccn2)CC1,CID1247424,,,,0.0,,,0.0,,,,,,,,,0.0,0.0
Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1,CID2909894,,,0.0,,,,,,,,,,,,,,0.0
CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1,CID660708,,,,,,,,,,,,,,,,0.0,
O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2872881,,,,,,,,,,0.0,,,0.0,,,0.0,
Cn1c(=O)c2c(nc(SCCNS(=O)(=O)c3ccccc3)n2C)n(C)c1=O,CID2908726,,0.0,,,0.0,,,,,,,,0.0,,,0.0,0.0
Cc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1,CID1471242,,,,,,,,,,0.0,0.0,0.0,,,,,
NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1,CID990823,,,,,,,,,,,,,,0.0,,,
O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,CID2221411,,,,,,0.0,,,,,,,,,,,
c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,CID2997679,,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,,,0.0,
O=C(Cc1cn2ccsc2n1)Nc1ccccc1Oc1ccccc1,CID2997678,0.0,,,,0.0,0.0,0.0,,,,,,,,,,
CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C,CID2997677,,,,,,,0.0,,,,,,,,,,
CN(Cc1cccs1)CC(O)COCc1ccco1,CID2997676,,,,0.0,0.0,,0.0,,,,,,0.0,,,,0.0
Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21,CID3244944,,0.0,,0.0,,,0.0,,,,,,,,,,
C#CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21,CID3410430,,,,,,,,,,,,,,,0.0,,
Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,CID2097552,0.0,,0.0,,,,,,,0.0,,0.0,,,,,0.0
O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1Cl,CID744685,0.0,,,0.0,,,,,,0.0,,,,,,0.0,0.0
Cc1nc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2s1,CID2452629,,,,,,0.0,,,0.0,,,,,,,,
O=C(NC(=O)c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,CID1503274,,,,,,,,,,,,,,,0.0,,
Cn1nnnc1SCC(=O)NCC(=O)c1ccccc1,CID660361,,,,,,,,0.0,,,,0.0,,,,,
Cc1ccc(C23CC4CC(CC(CC(=O)N5CCOCC5)(C4)C2)C3)cc1,CID4363871,,,,,,,,,,,,0.0,,,,,
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1,CID1039500,,,0.0,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,0.0,,
CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,CID669286,,,,,,0.0,,0.0,,0.0,,,,,,,0.0
O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccn2)nc1C(F)(F)F,CID1475155,,,,,,,,,0.0,,,,,,,,
O=S(=O)(c1ccc2ccccc2c1)N(CC(O)COCc1ccco1)c1ccccc1,CID3133529,,,,,,,,,,0.0,,,,,,,
NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1,CID3000013,,0.0,0.0,,0.0,,0.0,,,,,,,,,,
CC(c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C,CID3000014,0.0,,,0.0,0.0,,,,,,0.0,0.0,,,,0.0,
Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1,CID3000019,,,,,,,,,,0.0,,,,,,,
O=c1oc2ccccc2c(Nc2ccc3ncccc3c2)c1[N+](=O)[O-],CID2873331,,,,,,,,,,,,,,0.0,0.0,,
Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1[N+](=O)[O-],CID3123595,,,,,,,,,,,,,,0.0,,,
Cc1nonc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,CID2078763,0.0,0.0,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)cc2)cc1,CID1738426,,,,,,,,,,,,0.0,,,,,
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1,CID1738429,,,,,,,,,,,,0.0,,,,,
COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,CID2557629,,,0.0,,0.0,,,,,,,0.0,,,,0.0,
COc1ccc(/C=N/Nc2nonc2N)cc1,CID9551284,,,,,,0.0,,,,,0.0,0.0,,,,,
N#Cc1cc2c([nH]c1=S)CCCCCC2,CID1603379,,,0.0,,,,,,,,,,0.0,,,,
O=C(NCc1ccccn1)C1COc2ccccc2O1,CID2899772,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,
O=C(/C=C\c1ccco1)Nc1nc(-c2ccc3ccccc3c2)cs1,CID2312168,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2NC2=NCCCCN12,CID5403383,,,,,,,,,,,0.0,,,,,,
Cc1cc2c(c(SCC(=O)NCCc3ccccc3)n1)C(=O)OC2,CID715202,,,,,,,,,,,0.0,,,,,,
Cc1cc2c(c(SCC(=O)N(C)c3ccccc3)n1)C(=O)OC2,CID715200,,0.0,,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,,,0.0
Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl,CID715208,,0.0,,0.0,,,,,,,,,,,,,0.0
O=C(CC1OC(=O)c2ccccc21)c1ccco1,CID666738,,,,,,0.0,,,,,0.0,,0.0,0.0,,,
Cc1ccc(Nc2nc(N)nc(CN3CCN(C(=O)c4ccco4)CC3)n2)cc1Cl,CID666733,,,,,,,,,,,,0.0,,,,,
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1,CID892392,0.0,,,0.0,,,,0.0,0.0,,,0.0,,,,,0.0
COC(=O)c1ccc(OC(=O)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1,CID2940335,,,,,,,,,,,,,,,0.0,,
CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21,CID5309029,,0.0,,,,,0.0,,,,,,0.0,,,0.0,
NC1=NC2=C(CCCC2)C2(CCCCC2)S1,CID206650,,0.0,,0.0,0.0,,,,,,,,0.0,,,,
O=C(NNC(=O)c1cccc2ccccc12)c1ccco1,CID774115,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1,CID1322817,,,,,,,,,,0.0,,,,,,,
CC(C)CC(=O)Nc1nc(=S)ss1,CID2769170,,,,,,,,,0.0,,,,,,,,
COc1cc(S(=O)(=O)N2CCOCC2)c(OC)c(S(=O)(=O)N2CCOCC2)c1,CID1249089,,,,,0.0,,0.0,,,,,,,,,,
O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1,CID2200557,0.0,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,,,
CCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,CID1432071,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC,CID2208380,,,,,,,,,,,,,,0.0,,,
c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1,CID3361555,,,,,,,,,,,,,,0.0,,,
CN(C)c1nc(N)nc(CSc2nnnn2C)n1,CID1263556,,0.0,,,0.0,,,,,,,,,,,,
O=C1CCN(C(=O)CSc2ccc(Cl)cc2)N1,CID1487857,,,,,,,,,,,,,,0.0,,,
CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1,CID2986628,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1,CID2400647,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(-c2ccc3c(c2)OCO3)cnc1N,CID647601,,,,0.0,,,,,,,,0.0,,,,,
Cn1c(NC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O,CID2148477,,,,,,,,0.0,0.0,,,,,,0.0,,
Cc1cc(C)n2nc(S(=O)(=O)NC3CCCCC3)nc2n1,CID714974,,,,0.0,,,0.0,,,,,,0.0,,,0.0,
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3nc12,CID666184,0.0,,,,,,,,,,,,,,,,
CCN1C(=O)/C(=C/N2CCc3ccccc32)SC1=S,CID663616,,,0.0,,0.0,,0.0,,,0.0,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID2210784,0.0,,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,0.0,,0.0
Cc1onc(-c2ccccc2)c1C(=O)NCC1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,CID998283,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1,CID4884550,,,,,,,,,,,,,,,0.0,,
CSc1nc2ccc(NC(=O)C3=NNC(=O)CC3)cc2s1,CID5134472,,,,,,,,,,,,,,,0.0,,
CCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1,CID665618,0.0,,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc2c(c1)OCCO2,CID665619,,,,0.0,0.0,,,0.0,0.0,,,0.0,,,,0.0,
CC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2,CID2999035,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,,,,,0.0
CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1,CID1261950,,,,,,,,,0.0,,0.0,,,,,,
CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,CID1252435,,,,,,,,,,,,,,,,,0.0
Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1,CID648073,,,0.0,,,,,,,,,,,,,,
Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1,CID2007451,,,,,,0.0,,,,,,,,,,,
O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,CID3197213,,,,,,,,,,,,0.0,,,,,
O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cccs2)cc1,CID2207293,,,,,0.0,,,,,,,,,,,,
O=C(Nc1cccc2ccccc12)C1CCN(C(=O)NCc2ccccc2)CC1,CID3222782,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1,CID3222788,,,,,,,,,,,,,,,0.0,,
CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(Cn2nnc3ccccc32)s1,CID649706,,0.0,,,0.0,,,,,,,,0.0,,,,
S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1,CID848945,,,,,,,,,,,,,,0.0,,,
c1ccc2c(SCc3cn4ccccc4n3)nncc2c1,CID4577500,,,,,,,,,,,,,,,0.0,,
O=C1C2CC=C(Cl)CC2C(=O)N1CCCCCCN1C(=O)C2CC=C(Cl)CC2C1=O,CID6615690,,,,,,,,,,0.0,,,,,,,
Cc1nc2n(n1)CC(O)CS2,CID652587,,,,0.0,,,,,,,,,0.0,,,,
CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccn1,CID652584,0.0,,,,0.0,,,0.0,,,0.0,,,,,0.0,
O=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)N1CCCc2ccccc21,CID652585,,,,,0.0,0.0,,,,,,,,,,,
CCOC(=O)c1ccc(N2COc3ccc4ccccc4c3C2)cc1,CID710508,,,,,,0.0,,,,,,,,,,,
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCOCC1,CID2226440,,,0.0,,,,,0.0,,0.0,,,0.0,,,0.0,
Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12,CID3239406,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,,
CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1,CID3239408,,0.0,,,,,,0.0,,0.0,,,,,,,0.0
Cn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID2947461,,,,,0.0,,,,,,,,,,,0.0,
O=C1Oc2ccccc2C2(O)C3CCCCCC3C12,CID5095694,,,,,,0.0,,,,,,0.0,,,0.0,,
O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1778641,,,,,0.0,,0.0,,,,0.0,,,,,,
O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1,CID2946732,,,,,,,,,,0.0,,,,,,,
COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccnc3)nc21,CID5310211,,,,,,,0.0,,,,,,,,,,
O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID5308023,0.0,,,,,,,,,,,,,,,,
Cc1nnc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nn12,CID5308022,,0.0,,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)c2cc(C3CC3)on2)no1,CID5308020,,,,,,,,0.0,,,,,,,,,
O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2cccnc12,CID1616097,,,,,,,,,,,,0.0,,,,,
CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C,CID2377074,,,,,0.0,,,,0.0,,,,0.0,,,,0.0
CCN(CC)CCOc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCC3,CID559377,0.0,,,,,,,,0.0,,,,,0.0,,,
Nc1cccnc1Sc1ccc([N+](=O)[O-])cn1,CID901969,,,,,,,,,,,,,,,0.0,,
Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,CID2951883,0.0,0.0,,,,,,,,,,,,,,0.0,
O=C(N/N=C/c1ccc(Br)cc1)C(c1ccncc1)N1CCOCC1,CID3789483,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1ccccc1)OCc1cncs1,CID1488969,,,,,,,,,,,,,,0.0,,,
O=c1ccn(C2CC2)c(O)c1Cc1ccc(F)cc1,CID1488962,,,,,,,,,,,,,,,0.0,,
O=S(=O)(NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2,CID645702,,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,,
Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12,CID694179,,0.0,,,0.0,,0.0,,,,,,,0.0,,0.0,
CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)CS(=O)C2,CID2160497,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2ccco2)ccc1-n1cnnn1,CID654986,,,,,,,,,,,,,0.0,,,,0.0
O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccco1,CID654987,,,0.0,,0.0,,0.0,,,,,,,,,,0.0
c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,CID705853,,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,,
O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,CID1214419,,,,,0.0,,,0.0,,,,,,,,,0.0
CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1,CID650749,,,0.0,,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,
Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,CID833523,0.0,0.0,,,,,,0.0,0.0,,,,,,,,
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccnc2)C(=O)C1,CID650747,,,,,,,0.0,,,,,,,,,,
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1,CID650744,,0.0,,,,,,,,,0.0,,,,0.0,,0.0
Cn1cccc1-c1nc2ccc(NC(=O)c3ccco3)cc2[nH]1,CID977052,0.0,0.0,0.0,,,,,,,,,0.0,,,,0.0,
COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,CID5309373,,,0.0,,,0.0,,0.0,0.0,,,,,,,0.0,0.0
O=C1c2ccccc2C(O)N1Cc1ccco1,CID5309375,,0.0,0.0,,,,,0.0,,,0.0,,,,,0.0,
Fc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)cc1,CID5309379,,,,,,,,,,,,,0.0,,,,0.0
O=C(COC(=O)c1ccc(Br)o1)NCCCc1ccccc1,CID2395254,0.0,,,,,,,,0.0,,0.0,,,,,,
COc1ccccc1NC(=O)/C(=N/OCc1ccc(C#N)cc1)C(C)=O,CID2451119,,,,,,,,,,,,,,0.0,,,
O=C1CCSc2cccc3cccc(c23)N1,CID777936,,,,0.0,0.0,,,,,,,,0.0,,,0.0,
CC1CCN(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,CID3238378,,0.0,,0.0,,,,,,0.0,,,,,,,0.0
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc2ccccc2o1,CID2089578,,,,,,,,,,,,,,,0.0,,
Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C,CID1152521,0.0,,,,0.0,,,,,,,,,,,,
Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,CID798544,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,,
O=C(CN1CCCC1=O)N1CCOCC1,CID746914,,,0.0,,,,,0.0,,,,,0.0,,,,
O=c1c2cccc3c2c(nn1-c1ccccc1)-c1ccccc1-3,CID1916470,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(NC(=O)C2CCC2)s1)NC1CC1,CID653211,0.0,0.0,,,0.0,,0.0,,,0.0,,0.0,,0.0,,,
O=C(c1cccs1)N1CCC(c2nc3ccccc3s2)CC1,CID653210,,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,,0.0,0.0,0.0,
Cc1ccc(-c2nnn(CC(=O)Nc3cccc4cccnc34)n2)o1,CID653212,,,,0.0,,,,,,,,,,,,,
O=C(CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12)OC1CCCCC1,CID653217,0.0,,,,,,,,,,,,,,,,
c1coc(CNc2nc3nonc3nc2NCc2ccco2)c1,CID653216,,,0.0,,,,0.0,0.0,,,,,,,,,
Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)no1,CID653219,0.0,,,0.0,,,0.0,,,,,,,,,,
O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,CID653218,,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,0.0
COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1,CID684971,,,,,,,,,,0.0,,0.0,,0.0,,,
O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1,CID829752,0.0,,,,,,,0.0,,0.0,,,0.0,0.0,,0.0,
COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1,CID2998034,,0.0,,,,,,,,,,0.0,0.0,,,,
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC,CID2998035,,,,,,,,0.0,,,,,,,,,0.0
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1,CID3154442,0.0,,,0.0,,,,0.0,,,,,,,0.0,,
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1,CID2998037,,,,,,,0.0,,0.0,0.0,,,,,,,
COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,CID2998032,,,0.0,,,,0.0,0.0,,,0.0,,0.0,,,,
CC1(C)CC(=O)C=C(NC2CC(C)(C)NC(C)(C)C2)C1,CID777398,0.0,,0.0,,,0.0,,,,0.0,0.0,,,,,0.0,
Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C,CID2999929,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,CID2999928,0.0,,,,,,0.0,,,,,,0.0,,,,0.0
O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID2377706,,,,0.0,0.0,,,0.0,0.0,,,,,,,0.0,0.0
O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1,CID2844383,,,,,,0.0,,,,,,,,,,,
C=C(C)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCC2,CID2999921,,0.0,,,,,0.0,0.0,0.0,,0.0,,,,,0.0,
O=C1CSC(=S)N1CC1CCCO1,CID2999920,,,,,,0.0,0.0,,,,,,,,,,
COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1,CID2999922,,0.0,,,,,0.0,,,,,,,,,,
CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)NC(=O)c1cccn1C)(C3)C2,CID2999924,,,,0.0,,,,,,,,,,,,,
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1,CID2999927,0.0,,,,,0.0,0.0,,,,0.0,0.0,0.0,,,,
O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2,CID2999926,0.0,,,,,,,,0.0,,,,,,,,0.0
Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1,CID867737,,0.0,0.0,,,,0.0,,,,,0.0,,,,,
Cc1cc(NCc2ccco2)n2ncnc2n1,CID1086763,,,,,,,,,,,,,,0.0,0.0,,
CCCSc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3,CID1781630,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c2nc(SCC(=O)NC(=O)c3cccn3C)cc(C)c2c1,CID2479167,,,,,,,,,,,,,,0.0,,,
CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O,CID5389435,,,,,,,,,,,0.0,,,,0.0,,
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccccn1,CID5389432,,,0.0,,,,,,,,,,,,,,
Clc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl,CID912697,,,0.0,,,,,,,,,,,,,0.0,
CCn1cc(CNC(=O)NC2CCCCC2)c(C)n1,CID831712,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1nccs1,CID3566321,0.0,,0.0,,0.0,,,,,,,,,,,,
O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccco1,CID2385652,,,,,,,,,,,,,,0.0,,,
Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1,CID2367708,,0.0,,,,,0.0,0.0,,,0.0,,,,,,
Cc1nn(-c2cc(N3CCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,CID3567095,,,,,,0.0,,,,,,,,,,,
Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,CID1294727,,,,,,,,,,,,0.0,,,,,
COc1ccc2c(C)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1,CID3983935,,,,,,,,,,,,,,0.0,,,
CCCc1c(O)n(-c2ccccc2)c2ccccc2c1=O,CID825193,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(O)n(-c2ccccc2)c(C(C)C)cc1=O,CID825194,,,,,,,,,,,,,,,0.0,,
O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1,CID5307316,,,,0.0,,,,,0.0,,,,,0.0,0.0,,
O=C(O)C1CSC2(CCN(Cc3ccccc3)CC2)N1,CID2763859,,0.0,,,0.0,,0.0,0.0,,,,,,,,,
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1,CID2891734,,,,,,,,,0.0,0.0,,,,,,,
CN(C)S(=O)(=O)N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,CID665575,,,,,0.0,,0.0,,0.0,,,,,,,,
Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C,CID3237672,,,,,,,,,,,0.0,,0.0,,,,
Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccn4)CC3)c2c1,CID665577,0.0,0.0,0.0,,,,,,0.0,,0.0,0.0,0.0,,,,
COC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,CID5723391,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)oc(C)c1C(=O)OCc1cccc([N+](=O)[O-])c1,CID891391,,,,,,,,,,,,,,,0.0,,
CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1,CID3245425,,0.0,,,0.0,,,0.0,,,,,,,,,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCC2)o1,CID3245426,,,,,0.0,,,,,,,,0.0,,,,
N#CC1=C(N)Oc2nc(-c3ccccc3)[nH]c2C1c1cccnc1,CID3245420,,0.0,,,,,,,,0.0,,,,,,,0.0
O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,CID3245422,,,,,,0.0,,,,,,,,,,0.0,
CN(C)C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1,CID2961555,,,,0.0,,,1.0,0.0,,,,,0.0,,,0.0,
O=C(N/N=C/c1cccnc1)c1ccccc1OCc1cccc(Br)c1,CID16193416,,,,,,,,,,,,,,,0.0,,
Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1,CID2091469,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,,
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,CID3244590,,,,,0.0,,,,,0.0,,,,,,0.0,
O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NCC1CCCO1,CID2937936,,,,,,,,,,,0.0,,,,,,
CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2,CID3244598,,,,,,,,0.0,,,,,,,,,
CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,CID3244599,,,,,,,,0.0,,0.0,,,,,,,
CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccn1,CID1131786,0.0,,,,,0.0,0.0,,0.0,,,0.0,,,,,0.0
O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,CID2539963,0.0,,,,,0.0,0.0,,0.0,,,,0.0,,,0.0,
Cc1cccnc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,CID2980915,,,,,,,,,,0.0,,,,,,,
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,CID15139,,,,0.0,,,,,,,,,,,0.0,,
COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1,CID2888495,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,CID3244373,,0.0,,,,,,,,,,,,,,0.0,0.0
Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccccn2)cc1,CID3244377,,,,,,,,0.0,,,0.0,,0.0,0.0,,,
COc1cc(NC(=O)COc2ccc(F)cc2)nc(OC)n1,CID702288,,,,,,,,0.0,,,,,,,,,
O=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1,CID1420087,,,,,,,,,,,,,,,0.0,,
S=c1nc(-c2ccccc2)n(CCN2CCOCC2)c2c1CCCC2,CID663369,,0.0,,,0.0,0.0,,,,,0.0,,,,,0.0,
COc1cc(CCC(=O)OCc2nnc(-c3ccccc3)o2)cc(OC)c1OC,CID2128632,,,,,,0.0,0.0,0.0,,,,,0.0,,0.0,,
CC12CCC(C(=O)Nc3ccccc3N3CCOCC3)(CC1=O)C2(C)C,CID2930070,,,,,0.0,,,,,,,,,,,,
O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1cccnc1,CID654249,0.0,,,0.0,,,0.0,,,,,,0.0,,,,
CCCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,CID3178786,,,,,,,,,,,,0.0,,,,,
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccco1,CID5739238,,,,,,,,0.0,,,,0.0,,,,,
Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O,CID973925,,,,0.0,,,,,0.0,,,,,,,,
O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,CID2787068,,,,,0.0,,,,0.0,0.0,,,0.0,,,,
OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1,CID16191622,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cscn2)CC1,CID16191627,,,,,,,,,,,,,,,0.0,,
COc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],CID2098987,,,,,,,,,,,,,,0.0,,,
CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,CID973405,,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,
O=C(Cc1ccccc1)Nc1nc(=O)c2ccccc2s1,CID899391,,,,,,,,,,,,0.0,,,,,
CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1,CID3707816,,,,,,,,,,,,,,0.0,,,
Cc1c(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,CID4220569,0.0,,,,0.0,,,,,,,,,,0.0,,0.0
C=CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1C,CID3912883,,,,,,0.0,,,,,0.0,,,,,,
CC(C(=O)Nc1cccnc1)N1C(=O)C2C3C=CC(C3)C2C1=O,CID3240908,,,,,,,,,,,,,0.0,,,,0.0
CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12,CID664853,0.0,0.0,,,,,,,,,,,,,,0.0,
CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(C)=O,CID3240904,,,,,,,,0.0,,,,0.0,,,,,
O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,CID3240901,,,,0.0,,,,,,,,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1,CID3240900,,,,0.0,,,,,,,,,,,,,
CCCN1Cc2cccc(C(=O)Nc3ccc(N4CCN(CC)CC4)cc3)c2C1=O,CID3240902,,,,,,,,,0.0,,0.0,,,,,,
CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1cccc(Cl)c1,CID5899555,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(NCCc2c[nH]c3ccccc23)nc1)N1CCOCC1,CID2547568,,,0.0,,,,,,,,,,,,,,
CC1(CC(=O)O)C(=O)N=C2C=CC=CN21,CID2793015,,0.0,,,,,,,0.0,,,,,,,,
O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,CID1246520,0.0,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,
O=C1C=CC(=C2NC(c3ccc(O)c(O)c3)=CS2)C=C1,CID5406370,,,,,1.0,,0.0,1.0,,,,,0.0,,,,
CCn1c(=O)cc(N2CCC3(CC2)OCCO3)[nH]c1=O,CID5310030,,0.0,,,,,,,,,,,,,,,
CC(=O)Nc1ccc(Oc2ccc3nc(C)[nH]c3c2)cc1,CID661243,,,,0.0,,,,,,,,,0.0,,,0.0,
O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl,CID1017688,0.0,,0.0,,,,0.0,,,,,,0.0,,,0.0,0.0
O=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1,CID2870345,,,,,,,,,0.0,,,0.0,,,,,
O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1,CID892458,0.0,0.0,,0.0,,,,,0.0,,,0.0,,,,,
CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c4c(cccc24)CC3)C1=O,CID2282151,,,,,,,,,,,,,,0.0,,,
OCC12COC3c4ccccc4C(OC1)N32,CID2732887,,,,,,,,0.0,,0.0,,,,,,,0.0
COc1ccccc1NCn1nnc2ccccc21,CID708613,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,CID589128,,,,,,,,0.0,,0.0,,,,,,,
O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1,CID5372720,,,,,,,,0.0,,,,,,,,,
CC1=C(C(=O)NCc2ccco2)C2(CCC(C)CC2)OC1=O,CID5309455,,0.0,,0.0,,,,,,,,,0.0,,,0.0,
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12,CID3240530,,0.0,,0.0,,,,,,,,,,,,0.0,0.0
C(=N/C12CN3CN(CN(C3)C1)C2)\c1ccc2c(c1)OCO2,CID662469,,0.0,0.0,0.0,,,,0.0,,,,,,,,,
CCOC(=O)c1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1,CID662464,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)COC(=O)C2CCC2)no1,CID2396501,,,,,,,,,,,,,,0.0,,,
CCCc1nnc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,CID5309458,,,,,,,,,,,,,0.0,,,,
CCCCSc1nc(=O)c2c([nH]1)CCC2,CID1562008,,0.0,,0.0,0.0,0.0,,,,,,,,,,,
c1ccc(-n2nnnc2-n2ccnc2)cc1,CID690672,,0.0,0.0,,,,,,,,,0.0,,,,,
CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,CID654434,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,,,
Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1,CID690674,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,
Cc1cc(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)no1,CID3239038,,,,,,,,,0.0,,,,,,,,
Clc1ccccc1CSc1nnc(/C=C/c2ccccc2)o1,CID5854588,,,,,,0.0,,,,,,,,,,,
CN(CC(=O)Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],CID15945392,,,,,,,,,,,,,,0.0,,,
O=N/C=C1/C=C(C(=O)NCCc2ccccc2)C=CN1,CID5408119,,,,0.0,,,,0.0,,,,,,,,,
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1,CID663796,,0.0,,,,,,,,,,,0.0,,,,
C/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N\NC(=O)COc1ccccc1C,CID4662200,,,,,,0.0,,,,,,,,,,,
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1,CID663790,,0.0,,,0.0,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,CID2203342,,,,,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0
Cc1nc(NCC2CCCO2)c2oc3ccccc3c2n1,CID663798,,0.0,,,,,,,0.0,,,,,,,,
CSc1nnnn1-c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,CID664443,,0.0,,0.0,,,0.0,,,,,,0.0,,,,0.0
O=C(c1ccc2c(c1)OCO2)C1C2C(=O)N(C3CCCCC3)C(=O)C2C2c3ccccc3C=CN12,CID664444,,,0.0,,,,,0.0,,,,,,,,,0.0
COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2,CID2576558,,,0.0,,,,,0.0,,0.0,0.0,,,,,0.0,
N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1,CID2080379,0.0,,,,0.0,,,,,0.0,,,,,,,
O=C1CC(c2cccs2)CC2=C1C(c1ccccc1)N1NC=NC1=N2,CID5741923,,,0.0,,,,,0.0,,,,,,,,,
CCCN1CN(Cc2ccco2)c2nc3ccccc3n2C1,CID666805,,0.0,,,,,,0.0,,,,,,,,,
Cc1cc(C)n(Cc2nc3ccccc3n2C)n1,CID808838,,0.0,,0.0,,,,0.0,,,,0.0,0.0,,,,
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,CID1176414,,,,,,,,,,,0.0,,,,,,
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,CID2484157,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1OC,CID2999765,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C(=O)NNC(=O)C2CCCN(c3ncccn3)C2)cc1,CID3223336,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1,CID2869413,,0.0,,,,,,,,,0.0,,,,,,0.0
Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21,CID872036,,0.0,,,,,0.0,,,,,0.0,,,,,
Cc1cc(C)n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc2n1,CID2411312,0.0,,,,,,,,,,,,,,,0.0,
CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)ccc1c23,CID1355631,,,0.0,,,,,,,,,,0.0,,,0.0,0.0
O=C1NC(=O)C2(CCc3ccccc32)N1,CID233815,,,,,,0.0,0.0,0.0,,0.0,,,0.0,,0.0,0.0,0.0
CCOC(=O)c1sc(-c2cccs2)nc1C,CID2744028,,,,,,,,,,,,,,0.0,,,
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1,CID11957146,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1,CID752950,,,,0.0,,,0.0,0.0,,0.0,,,,0.0,,0.0,
Cc1nc(C)c(-c2csc(NCc3ccco3)n2)s1,CID646758,0.0,0.0,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,,,,0.0
O=C(Cn1c(C(=O)NCc2ccco2)cc2sccc21)c1ccccc1,CID646759,0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,,
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1COc2ccccc2O1,CID2998544,,,,0.0,0.0,,,,,,0.0,,,,,,0.0
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1,CID646755,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,0.0,0.0,,,,
Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1,CID650881,0.0,,0.0,,0.0,,0.0,,,,,,,0.0,,,0.0
CCC(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,CID1511206,,,,,,,,,,,,,,0.0,,,
O=C(COc1nnnc2ccccc12)N1CCCc2ccccc21,CID2106553,,0.0,0.0,,,,,,,,,0.0,,,,,
O=C(CSc1nnc(-c2csc3c2CCCC3)o1)Nc1ccccc1,CID1490204,,,,,0.0,0.0,0.0,,,0.0,,,,0.0,0.0,,
O=C(Cc1cccs1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12,CID2156586,,,,,,,,,,,,,,,0.0,,
Cc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)c1,CID1468293,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,CID718035,0.0,,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,
Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1,CID718032,,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,,,,0.0,
O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID1168293,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,CID3236876,,,,,0.0,,,,,,,,,,,,
CC(=O)C1C(c2ccncc2)NC(=O)NC1(O)C(F)(F)F,CID3236877,,,,,,,,,0.0,,,,,,,,0.0
Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1,CID2230025,,,,,,0.0,,,,,,,,,,,
O=c1c2ccccc2nc(-c2ccco2)n1-c1nc2ccccc2s1,CID934475,,,,,,,,,,,,,,0.0,,,
c1ccc2c(CSc3nnc(-c4ccncc4)o3)cccc2c1,CID934473,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)c2noc3c2CCCC3)n(-c2ccccc2)n1,CID3241506,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,CID3241504,0.0,,,,,,,0.0,,,,,,,,0.0,0.0
CCOc1ccc(CCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1OCC,CID3241500,0.0,,,,,,,,,,,,,,,,
Cc1cc(NC(=O)c2noc3c2CCCCC3)no1,CID3241508,,,,,,,,0.0,0.0,,,0.0,,,,,0.0
Cc1c(NC(=O)c2cc(-c3cccs3)on2)c(=O)n(-c2ccccc2)n1C,CID3241509,0.0,,,,,0.0,,,,,,,,,,0.0,
CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCCC(C)C1,CID3193576,,,,,,,,,,0.0,,,,,,,
O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,CID2301119,,,,,,,,,,,,,,0.0,,,
O=C(c1ccco1)N1CCCC(c2ccccc2)C1,CID2893866,0.0,0.0,0.0,,,,,,,,,,,,0.0,,
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)n(C)c3nc12,CID4621903,,0.0,,,,,0.0,,,,0.0,,,,,,
O=[N+]([O-])c1ccc(/C(=N/c2cccc3ccccc23)N2CCOCC2)cc1,CID3135758,,,,,,,,,,,,0.0,,,,,
COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)C2CC2)cc1,CID1439972,,,,,,0.0,,,,,,,,,,,
O=C(COc1ccc(-c2nnco2)cc1)NC1CCCc2ccccc21,CID2998425,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,,0.0,,,
CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,CID2997543,,,,,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,
c1ccc2c(c1)CCCC2NC1=NCCC1,CID2998423,0.0,0.0,0.0,,,,,,,0.0,,,0.0,,,,0.0
C=C(C)c1cccc(C(C)(C)NC(=O)NCCCn2ccnc2)c1,CID2998422,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(NCc1ccccc1)C(NC(=O)c1ccccc1)=C1CCCCC1,CID876833,,,,,,0.0,,,,,,,,,,,
CC(Nc1ccc2c(c1)nc(CO)n2C)=C1C(=O)CC(C)(C)CC1=O,CID2998420,,0.0,,,,,0.0,0.0,,,,0.0,0.0,,0.0,,
O=C(CCC(=O)N1CCc2ccccc21)N1CCc2ccccc21,CID741114,,,,,0.0,,,,,,,,,,,,
Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,CID2562649,,,,,,,,,,,,,,0.0,,,
CC(C)CCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O,CID1224379,,,,,,,,,0.0,,,,,,,,
O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)NC1CCCCC1,CID646619,,0.0,,,,,,,,0.0,,,,,,0.0,
O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,CID651331,0.0,,0.0,,,,0.0,,,0.0,,,,,,,
CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,CID5310392,,,,,,,,0.0,0.0,,0.0,0.0,,,,,
Cc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1,CID651334,,,,,,,,,,,,,0.0,0.0,,,0.0
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3,CID651335,,,,,,,,,,,,,0.0,,,,
O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID4620052,,0.0,,,,,0.0,0.0,,,,,,,,0.0,
CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1,CID2389156,0.0,0.0,,,,,0.0,,,,0.0,,,0.0,,,
O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCCO1,CID2788419,,0.0,,,,,,,,,,,0.0,,,,
Cc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,CID1484654,,,,,,0.0,,,,,,,,0.0,,,
O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F,CID4187107,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCc2ccccc21,CID2155832,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,0.0,,,0.0,
O=c1oc(-c2cc3ccccc3o2)nc2sc3c(c12)CCCC3,CID2077550,,,,,,,0.0,,,,,,0.0,,,,0.0
O=C(CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O,CID1728372,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl,CID4839425,,,,,,,,,,,,,,0.0,,,
CC1CC(C)CN(Cc2nc(N)nc(Nc3ccc4ccccc4c3)n2)C1,CID2948439,,,,,,,,,,,,,0.0,,,0.0,
Cc1cccnc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ncccc1C,CID1108359,,,,,,,,,,,,,,,0.0,,
Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4,CID653431,0.0,,,0.0,,,0.0,,,,,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCCCC3)cc2)cc1,CID3235623,,,,,0.0,,,,,,,,0.0,,,,0.0
COCCNC(=O)C(c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,CID650069,,0.0,0.0,,,,,,0.0,,,,,,,,
O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2nnnn2-c2ccccc2)CC1,CID650068,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,0.0,
C/C(=N\NC(=O)Cc1cccc2ccccc12)c1cccs1,CID3111310,,,,,,0.0,,,,,,,,,,,
C/C(Cc1ccccc1)=N\NC(=O)CCCCCC(=O)N/N=C(\C)Cc1ccccc1,CID4058278,,,,,,0.0,,,,,,,,,,,
Cc1ccc(CN2CCNC(=O)C2CC(=O)O)o1,CID2997285,,,,,,,,,,,,,,0.0,,,
Cc1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1,CID1028343,,,,,,,,,,,,,,,0.0,,
COC(=O)C1CCN(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)CC1,CID2998955,,,,,,,,,,,,,0.0,,,,
CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,CID2998954,1.0,,0.0,,0.0,,0.0,,,,0.0,,,,,0.0,
O=c1c2ccccc2[nH]c(=S)n1Cc1cccs1,CID866389,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2,CID2998950,,,0.0,,,,,,,,,,,,,,
CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C,CID3238231,0.0,,0.0,,,,,0.0,0.0,,,,,,,,
Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,CID3238232,,,,,,,,,,,,0.0,0.0,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1305851,,,0.0,,0.0,,0.0,,,,,,0.0,,,,
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12,CID651220,,,,,0.0,,0.0,0.0,,0.0,,,,,,0.0,0.0
Cc1nn2c3ccccc3nc2c2ccccc12,CID650521,,,,,,0.0,,,,,,,,,,,
N#Cc1cc2c(nc1SCc1ccncc1)CCC2,CID973764,,0.0,,,,,,,,0.0,,,0.0,,,0.0,0.0
O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1,CID3231110,,,,,,,,,,0.0,0.0,0.0,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(CC)CCS3)CC1,CID5309653,,,0.0,,,,,,,,,,,,,,
Brc1cnc(N2CCCC2)nc1N1CCCCC1,CID5309652,0.0,,,,,,,,,,,,,,,,
Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCC3)C(C)C)cc2s1,CID5309651,0.0,,,,,,,,0.0,0.0,,,,,,,
O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1,CID5309650,0.0,,0.0,,,,,0.0,,,,,,,,,
CCn1c(=O)c2cc(C(=O)N3CCOCC3)sc2c2ccccc21,CID5309656,,,0.0,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(c2cc(C)nc3nc(C)nn23)CC1,CID5309655,,,,,,,,0.0,,,,,0.0,,,,
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1,CID1148103,0.0,,0.0,,,,,,,,,,,,0.0,,0.0
Cc1noc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1Cl,CID5308711,,,,,,,,,,,,,,,,0.0,
COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1,CID2608952,0.0,,,0.0,0.0,,,,,,0.0,,,,,0.0,0.0
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cn1,CID2096878,,,0.0,,,,,,0.0,,,0.0,,,,,
CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1,CID3190067,,,,,,,,,,,0.0,,,,,,
COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC,CID1861856,,,,,,,,,0.0,,,,,0.0,,,
COc1ccc(CNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC,CID4359626,,,,,,,,,,,0.0,,,,,,
O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C=C/c2ccccc2)CC1,CID2480643,,,,,,,,,0.0,,,,,,0.0,,0.0
O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,CID2963291,,,,,0.0,,,,,0.0,,,,,,,
CC1CCN(c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])CC1,CID9550364,,,,,,0.0,,,,,,,,,,,
Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1,CID4878712,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NC3CCCCC3)nc2c1,CID3236466,,,0.0,,0.0,,,,,,0.0,,0.0,,,,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCCC2)o1,CID3236462,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,,,,,,0.0
CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1,CID16189370,,,,,,,,,,,,,,,0.0,,
O=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O,CID950131,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1,CID2960929,,,,,0.0,,,0.0,,,,,,,,0.0,
O=C(NCc1nc2ncc(Br)cc2[nH]1)c1ccccc1,CID342996,0.0,,,,,,0.0,,,,0.0,0.0,,,,0.0,0.0
Cn1c(SCC(=O)Nc2nccs2)nnc1C12CC3CC(CC(C3)C1)C2,CID2960923,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,0.0,0.0
N#CC1=C(N)SC(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1ccncc1,CID660930,,,0.0,,,,,,,,0.0,,,,,,
CC1(C)CC(=O)C(=CNC2=CC(=O)CC(C)(C)C2)C(=O)C1,CID660931,,,,,,,,,,0.0,,,,,,,
C1COC(NC(C2CC2)C2CC2)=N1,CID68712,,,,,,,,0.0,,,,,,,,,
Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCOCC2)n[nH]1,CID3634802,,,,,,0.0,,,,,,,,,,,
CCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1,CID2876018,,,,,,,,,,,,,0.0,,,,
O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1,CID3245781,0.0,,,,,,,,,,,,0.0,,,,0.0
O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)N1CCN(c2ccccc2)CC1,CID3245782,0.0,,,,,,0.0,,,,,,,,,,
Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1,CID774527,,,,0.0,0.0,,0.0,,,0.0,,,,,,,
O=C1Cc2ccccc2C(=O)N1CCc1ccccc1,CID713096,0.0,,,,,,0.0,0.0,,,,,,0.0,,0.0,
CC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)c(C)c(Cl)c3n2)CC1,CID2129425,0.0,,,,,,,,,,,,0.0,,,,0.0
O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3ccco3)cc2N1,CID3409818,,,,,,,,,,,,,,0.0,,,
CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21,CID2368170,,,,,,0.0,,,,0.0,,0.0,,,,,
COc1ccc(CCNC(=O)CCCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,CID3240003,,0.0,,,,,,0.0,,,,0.0,,,,,
Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1,CID2121656,,0.0,,,,0.0,,0.0,,,,,,,,,0.0
CCNC(=O)CC1SC(N/N=C(\C)c2ccccc2)=NC1=O,CID9586550,,,,,,0.0,,,,,,,,,,,
NC(=O)C1c2ccccc2CSc2ccccc21,CID39771,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1,CID2560874,,0.0,0.0,0.0,,,0.0,,0.0,,0.0,,,,,0.0,
CCOC(=O)C(NC(=O)c1cccnc1)(Nc1cccc(C)n1)C(F)(F)F,CID571631,0.0,,,,0.0,,,,0.0,0.0,,,,,,,0.0
C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O,CID5389613,,,0.0,0.0,,,0.0,0.0,,,,0.0,,,,,
O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1,CID2966956,,,,,,0.0,,,,,,,,,,,
O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,CID1281416,,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,0.0,,0.0
CC(=O)Oc1ccc(-c2cccc(NC(=O)c3ccc4c(c3)Cc3ccccc3-4)c2)cc1,CID2274097,,,,,,0.0,,,,,,,,,,,
COc1cccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)c1,CID1281415,,0.0,0.0,,0.0,,,,,,,,,,0.0,,
CCOc1ccc(NC(=O)CC2SC(N/N=C3\CCCc4ccccc43)=NC2=O)cc1,CID5942876,,,,,,0.0,,,,,,,,,,,
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,CID5053921,,,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23,CID659413,0.0,,,,0.0,,,,,0.0,,,,,,,0.0
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc[n+]([O-])c1,CID2449562,,,,,,,,,0.0,,,,,,,,
COc1ccc(CCNC2=CC(=O)N(c3ccc(F)cc3)C2=O)cc1,CID1502567,,,,,,,,,,,,,,0.0,,,
Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)OCCO2,CID1247465,,,,,,,0.0,0.0,,,,,,,,,
Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12,CID1948553,,,,,,,,,,,,,,0.0,,,
O=S1(=O)C=C(N2CCCCC2)c2ccccc21,CID281093,,,,,0.0,,,,,,,,,,,,
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,CID4022728,,,,,,,,,,,,,,0.0,,,
CC12CN(C(=O)c3ccccc3)C3(C#N)CC1CCC23C,CID2946140,,,0.0,,,,,0.0,,,0.0,,,,,,
Cc1c(CCC#N)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N,CID661213,,0.0,0.0,,,,,,,,,,,,,,0.0
O=C1c2ccccc2C(=O)N1CCn1nc(Cl)nc1Cl,CID661216,0.0,,,,,,,,,,,,,,,,
CN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2Cl)CC1,CID2998794,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c1,CID1455404,,,,,,,,,,,,,,0.0,,,
CCN1CCN(Cc2coc3ccc(C)cc3c2=O)CC1,CID782864,,,,,0.0,,,,,0.0,,,0.0,,,,
c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1,CID710951,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cc2ccccc2)CC1,CID1075579,,,,,,,,,0.0,,0.0,0.0,,,,,
Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1,CID1488730,,,,,,,,,,,,,,0.0,,,
CC(=O)c1cccc(NC(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)c1,CID3218229,,,,,,,,,,,,,,0.0,,,
Cc1cc(NC(=O)CN2CCN(C)CC2)no1,CID729588,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(C2CC(C(F)(F)F)N3NC(C(=O)Nc4ccc5c(c4)OCO5)=CC3=N2)cc1,CID5310620,,,0.0,,,,,,,,,,,,,,
Cc1nc2ccccc2c(=O)n1/N=C/c1cccnc1,CID882703,,,,,,,,,,,,0.0,,,,,
COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-],CID910055,,,,,,,,,0.0,0.0,,,,,0.0,,
Cc1cccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,CID882705,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1cccc(-c2csc(-c3ccccc3)n2)c1)N1CCOCC1,CID662742,,,,,,,,,,0.0,,,,0.0,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,CID662741,,,,,0.0,0.0,0.0,,,,,,,,,,
Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3,CID829569,,,,,,,,,,,,,,,0.0,,
Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3,CID767483,,,,0.0,0.0,,,0.0,,0.0,,,,,,0.0,
O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O,CID2617385,,,0.0,,,,0.0,,0.0,,,,,,0.0,,
COC(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1,CID4111212,,,,,,,,,,,,,,0.0,,,
COc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1,CID2083760,,,,,,,,,,,,,,,0.0,,
NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1,CID1245872,,,,0.0,,,,,,,0.0,,,,,,
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2,CID2080232,0.0,0.0,,,,,,0.0,,,0.0,,,0.0,,,
CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1,CID800904,,,0.0,,,0.0,0.0,,,,0.0,,0.0,0.0,,0.0,
Cn1nnnc1SCC(=O)NC1CCCCC1,CID864617,,0.0,0.0,,,,,,,0.0,,0.0,0.0,0.0,,,
CC(=O)Nc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,CID4002945,,,,,,0.0,,,,,,,,,,,
CCOC(=O)/C(=C\OCCOc1ccc(Cl)c(Cl)c1)c1ccccc1,CID1798823,,,,,,,,,0.0,,,,,,,,
COc1ccc2c(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)sc2c1,CID1158042,,,,,,0.0,,,,,,,,,,,
O=C(OCn1nnc2ccccc2c1=O)C1CCCCC1,CID694186,,0.0,,,,,,,0.0,,,,,,,,
O=C(NC(NCc1ccccn1)(C(F)(F)F)C(F)(F)F)c1ccco1,CID658458,,,,,,,,,0.0,,,,,,,,0.0
OC(CN1CCOCC1)Cn1c(-c2cccc(Cl)c2)nc2ccccc21,CID666898,0.0,0.0,,0.0,,,,,,,,0.0,,,,0.0,0.0
CN1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,CID5307172,,,,,,0.0,,0.0,,,,,,,,,0.0
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,CID2553831,0.0,,,,,0.0,,,0.0,,,,,,,0.0,0.0
O=C1CSC(=O)N1CCOCCN1C(=O)CSC1=O,CID658455,,,,0.0,0.0,0.0,,,,,,,,,,,
O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F,CID3238803,,,0.0,,,,,,,,,,,,,0.0,0.0
CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N1,CID933278,,,,,,,,,,,,,,,,,0.0
CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1,CID2894624,,,,,,,,,,0.0,0.0,,,,,,
Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,CID1761196,,,,,,,,,,,,0.0,,,,,
Cc1cccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)n1,CID5742550,,,,,,0.0,,,,,,,,,,,
COC1=CC=C/C(=C2\N=C(NCCN3CCOCC3)c3ccccc3N2)C1=O,CID5389661,,,,,,,,0.0,,,,,,,0.0,,
CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,CID2997910,0.0,,,,,0.0,,,,0.0,0.0,,,,,,
CC(OCC(O)CN(C)CCOc1ccccc1)c1ccc(Cl)cc1,CID2997911,0.0,,,,,,,,,,,,,,,,
CC(CN1CCOCC1)(NS(=O)(=O)c1ccccc1)c1ccccc1,CID2997917,0.0,,,,0.0,,,,,,,,,,,,
O=C(c1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,CID646657,,,,0.0,,0.0,,0.0,,,,0.0,,,,,
CC1Cc2ccccc2N1C(=O)Cn1nnc(-c2ccccc2NC(=O)C2CCC2)n1,CID646656,,,,,,,,,,,,,,,0.0,,0.0
Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)n1,CID4106670,,,,,,,,,,,,,0.0,,,0.0,
CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1,CID664183,,,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,0.0
O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1,CID647308,,,,,,,0.0,,,,,,0.0,,,,
Cc1ccc(C(=O)C(NC(=O)c2ccco2)N2CCOCC2)cc1,CID647309,,0.0,,,,,,0.0,0.0,,,,,,,,
CC1Cc2ccccc2N1C(=O)CN1C(=O)CN(C)C(=O)c2ccccc21,CID647306,,,,,0.0,,,,,,,,,,,,
COC(=O)CC1Nc2ccccc2SC1=O,CID647307,,,,,0.0,,,,,,,,,,0.0,,
COc1ccc2[nH]cc(CC/N=C3/SCC(=O)N3C)c2c1,CID3130975,,,,0.0,,,,,,,0.0,,,,,,0.0
O=C(NCc1ccco1)c1cnn2cccnc12,CID1252016,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(CNC(=O)c2onc(C)c2Cl)cc1,CID5309254,0.0,,,,,,,,,,,,,,,,
Cc1nc2nc(NCc3cccs3)nn2c(C)c1Cl,CID1863161,,,,,,,,,,,0.0,,,,,,
Cc1ccc(-c2[nH]n(-c3ccccc3)c3nc(=O)c(CNCCN(C)C)cc2-3)cc1,CID656334,,,0.0,0.0,,,0.0,,,,,,0.0,,,,0.0
O=c1oc2ccccc2cc1-c1cn2cccnc2n1,CID654596,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,
Cc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1,CID656332,0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,
O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1,CID656339,,,,,,,,,,,0.0,,0.0,,,,0.0
Nc1n[nH]c(-c2ccccc2)c1-c1ccccc1,CID737137,,0.0,,,,0.0,,0.0,,,,0.0,,,,0.0,
O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1,CID2204165,,,0.0,,0.0,,,0.0,,,,,,,,,0.0
COc1ccc(C2CC(=O)c3sc(N)nc3C2)cc1,CID658381,,0.0,,0.0,0.0,,0.0,,,,,,,,,,
O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OCO2,CID644654,,,0.0,0.0,,,,,,,0.0,,,0.0,,0.0,0.0
CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2cnccn2)s1,CID644656,,0.0,,,0.0,,,,,,0.0,,,,0.0,,
Cc1sc2ncn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,CID3241351,,,,,,,,,,,,,0.0,,,0.0,
O=C(COC(=O)COc1ccc2ccccc2c1)NC1CCCc2ccccc21,CID4611696,,,,,,,,,,,,,,0.0,,,
CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID6217722,,,,,,,,,,,,,,,0.0,,
COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1Cl,CID2410616,,,,,,,,,,,,,,,,0.0,
Cc1n[nH]c(SCC(=O)N2CCCc3ccccc32)nc1=O,CID2165103,,,,,,,,,0.0,0.0,,0.0,,,,,
Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1,CID892542,0.0,0.0,,,,,,0.0,,,,0.0,,,,,0.0
CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1,CID4662775,,,,,,0.0,,,,,,,,,,,
Cc1ccc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)nc1,CID843498,,,,,,,,,,,,,,,0.0,,
CC1=C(C)C(=O)N(c2ccccn2)C1=O,CID652349,,,,,,,,0.0,,,0.0,,0.0,,0.0,,
COc1ccc(CC(=O)NCC(=O)N/N=C(\C)c2ccco2)cc1,CID3790298,,,,,,,,,,,,,,,0.0,,
Cc1nn(C)c(C)c1NC(=O)c1ccnn1C,CID652342,,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,
CC(C)(C)c1ccc(OCCn2ccccc2=O)cc1,CID652346,0.0,0.0,,,,0.0,,,0.0,0.0,,,0.0,,,,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)c2ccccc2)o1,CID3244144,,,,,0.0,,,,,,,,,,,,
COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,CID3244147,,,0.0,,0.0,,,,,,,,,,,,
O=C(c1ccccn1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,CID3244146,,,,,0.0,0.0,,,,,,,,,,,
CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3,CID3244143,,,,,0.0,,,,,,,,,,,,
CCCc1nc(-c2ccc(-c3ccc(F)cc3)cc2)no1,CID739397,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1,CID3244148,0.0,,,,,,,0.0,,,,,,,,,0.0
Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C,CID1356461,0.0,,0.0,,0.0,,,0.0,,,,,,,,0.0,
Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1,CID1792359,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1,CID2403348,,,,,0.0,,,,,,0.0,,,,,,
Cc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCOCC2)c1C,CID1313965,,,,,,,,,0.0,0.0,,,,,,,0.0
CCn1cc(C(=O)/N=c2\sc3ccccc3n2C)c(=O)c2ccc(C)nc21,CID2102760,,0.0,,,,,0.0,,,,,,,,,0.0,
O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccc2c(c1)OCO2,CID2057228,,,,,,,,,0.0,0.0,,,,,,,
Cn1ccnc1-c1nc2ccccc2[nH]c1=O,CID2997586,,0.0,,,,,,,0.0,0.0,,,,,,,
c1cc(C(c2nnnn2C2CCCC2)N2CCOCC2)ccn1,CID655611,,0.0,,,,,,,,,,,,,,,
COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1,CID655610,,0.0,,,,0.0,,,,,,,0.0,,,0.0,
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCN1CCOCC1,CID664137,0.0,,,,,,,,,,0.0,0.0,0.0,,,,
CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,CID5308400,,,,,,,0.0,,,,,,,,,0.0,
Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21,CID5308405,0.0,,,,,0.0,,,,,,,,,,,
O=C(Cn1cc2c(n1)CCCC2)N1CCCC1,CID5308409,,,,,,,,0.0,,,,,,,,,
COc1cc2c(cc1OC)C(C)N(C(=O)Cn1ncc3c1-c1ccccc1OC3)CC2,CID5308408,,,,,,,,,,,,,,,,0.0,
CCc1nnc(NC(=O)OCc2ccccc2)s1,CID894644,,,,,,,,0.0,,,0.0,,0.0,,,0.0,0.0
O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCCO2,CID2954528,,,,,,,,,,,0.0,,,,,,
COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccc(Cl)cc3)N1CC2,CID2056575,,,,,,0.0,,,,,,,,,,,
Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2c(F)cccc2F)on1,CID16191211,,,,,,,,,,,,,,0.0,,,
COc1ccc2ccccc2c1/C=N/n1c(C)cc(C)c(C(N)=O)c1=O,CID789708,,,,,,0.0,,,,,,0.0,,,,,
Cc1noc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)c1C,CID2384963,,,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,0.0
COc1cc2c(C(=O)N3CCOCC3)c(CSc3ccccc3)n(C)c2cc1Br,CID1508695,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1,CID975450,,,,0.0,,,,,0.0,,,0.0,,,,,0.0
COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1,CID4966967,,,,,,0.0,,,,,,,,0.0,,,
Nc1[nH]c(SCC(=O)NCc2ccco2)nc(=O)c1-c1ccccc1,CID989400,,,,,0.0,,,0.0,,,,,0.0,,,,
COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1,CID1256544,,,,0.0,0.0,,,,,,,,0.0,,,0.0,0.0
CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1,CID886096,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=c2\sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O,CID2926968,,,,,,0.0,,,,,,,,,,,
O=C(NCC(O)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,CID2979358,,,,,0.0,,,0.0,,,,,,,,,
Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCOCC3)c12,CID661581,,,0.0,,,,,0.0,,0.0,,,,,,,
COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1,CID598665,0.0,,,0.0,,,,0.0,0.0,,,0.0,,,,,
CCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O,CID661588,,,,,,,,,,,0.0,,,,0.0,,
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)COc3ccccc32)CC1,CID3243270,,,,,,,,,,,,,,,0.0,,
O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,CID753067,,0.0,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,
CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1,CID1435033,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1,CID759008,,,,,,,,,,,,,,0.0,,,
COc1ccc(Br)cc1C1Nc2ccccc2C(=O)N1NC(=O)c1ccncc1,CID4132068,,,,,,,,,,,,0.0,,,,,
COc1cc(OC)c(S(=O)(=O)NCc2ccco2)cc1S(=O)(=O)NCc1ccco1,CID2219551,,,,,0.0,,,,,,,,,,,,
Cc1cc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)oc2C)no1,CID3592094,0.0,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1,CID1221726,,,,,,0.0,,,,,,,,,,,
Cc1cc2ccccn2c1C(=O)c1ccncc1,CID2322057,,,,,,,,,0.0,0.0,,,0.0,0.0,,,
c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1,CID941932,0.0,,,0.0,,,,,,,,,,,,0.0,
Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCCCC2)c(C(=O)c2ccccc2)c1,CID558869,0.0,,,,,,,0.0,,,,0.0,,,,,
O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,CID974453,,,,0.0,0.0,,,,,,,,,,,,
Cc1ccccc1N/C=C1\C(=O)N(c2nccs2)C(=O)c2ccccc21,CID5672271,,,,,,,,,,,,,,,0.0,,
CC1Cc2ccccc2N1C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,CID653330,,,,,0.0,,,0.0,,,,,,,,,0.0
O=C(c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1N1CCOCC1)N1CCOCC1,CID1360764,,,,,,,,,0.0,,,,,,,,
c1ccc(CSc2nnc(SCc3ccccn3)s2)nc1,CID660876,,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,,
Cc1nc2sc3c(c2c(=O)o1)CC(C)(C)OC3,CID660878,,,0.0,,,,,,0.0,0.0,,,,,,,
Cc1cc(C)n2cc(COc3ccc4ccccc4c3)nc2n1,CID957573,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CCCC1,CID3236168,,0.0,0.0,,,0.0,,0.0,,,,0.0,,,,,0.0
CCOC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F,CID3236165,,,,,,,,,,,,,,,,,0.0
O=C(NCCCN1CCCC1)C1CCC(=O)N1C1CCCCC1,CID3236163,,,,,,,,,,,,,,,,,0.0
Cn1c(=O)cc(OCCCC(=O)Nc2cccnc2)c2ccccc21,CID3237217,,,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,
O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1,CID3237212,,,0.0,0.0,,0.0,,0.0,,,0.0,,0.0,,,,
CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1,CID2966443,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,,,0.0
O=C(COCc1nc(=O)c2ccccc2[nH]1)NCC1CCCCC1,CID1431274,,,,,,,,,,0.0,,,,,0.0,,
O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1,CID1287136,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccccc1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,CID878282,,,,,,0.0,,,,,,,,,,,
COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C(c1cccs1)N(C)C2=O,CID3238199,,0.0,,,0.0,0.0,,,,,,,,,,,
CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1,CID2365321,,,0.0,,,0.0,0.0,,,0.0,,,0.0,0.0,,,
CSc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1,CID713114,,,,,,,,,0.0,,0.0,,,0.0,,,
COc1cccc(/C=N/c2ccccc2C(=O)Nc2nccs2)c1OC,CID1204155,,,,,,0.0,,,,,,,,,,,
CCOc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,CID656264,0.0,,,,,,0.0,,0.0,,0.0,,0.0,,,0.0,0.0
Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O,CID929164,,0.0,,0.0,,,,,,,,,,,,,
COc1ccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)cc1,CID1251635,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1,CID653168,0.0,0.0,,0.0,0.0,,,0.0,,,,,0.0,,,0.0,0.0
CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1,CID2972664,0.0,,,,0.0,,,,0.0,,,0.0,,,,,0.0
Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)sc1-c1ccccc1,CID1245585,,,0.0,,,,0.0,,0.0,0.0,0.0,,0.0,,,,
COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,CID780197,,,,,,,,,,,,0.0,,,,,
Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12,CID1245580,0.0,0.0,,,,,,,,,,,0.0,,,,0.0
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,CID1245581,0.0,0.0,,0.0,,,,,,,,,0.0,,,,0.0
CN1C(=O)C(CC(=O)NCC2CCCCC2)S/C1=N\c1ccccc1,CID3136260,,,,,,,,,,,,,,0.0,,,
O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)Oc2ccccc2)cc1,CID2198996,,0.0,,,,,,,,0.0,,,,,,,
Fc1cccc(Cc2noc(CN3CCSCC3)n2)c1,CID16187848,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)NC(C)C2CCCO2)cs1,CID2971322,,,0.0,,0.0,,0.0,0.0,,,,,,,,,
O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2,CID4673924,,,,,0.0,,,,,,,,,,,0.0,
Cc1cc(SCc2cc(=O)n3ccsc3n2)nc2ccccc12,CID2464693,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(C)nc(NC(=O)c2cc3ccccc3o2)n1,CID802234,,,0.0,,,,,,,,,,0.0,,0.0,,
O=C(NNC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1,CID1117060,,,,,,0.0,,,,,,,,,,,
Cc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)CCCC3,CID647674,,,,0.0,,,,,,,,,,,,0.0,
COc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,CID647672,,0.0,,0.0,0.0,,,,0.0,,,,0.0,,,,
CC(C)C(c1nnnn1C1CCCCC1)N1CCc2ccccc2C1,CID647670,,0.0,,,,0.0,,,,,,,,0.0,,,
Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,CID647671,,0.0,,,,,,,,0.0,,,0.0,,,,
CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1,CID3242616,,,,,0.0,,,,0.0,,,,,,,0.0,0.0
O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1)N1CCCCC1,CID647679,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1,CID2875886,,,,,,,,,,,,0.0,,,,,
Cc1oc2ccccc2c1-c1cn2c(n1)SCC2,CID696879,,0.0,,0.0,0.0,,,0.0,,,0.0,,,,,,
O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1,CID696873,0.0,,0.0,,,,0.0,,,,,,0.0,,,,
N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N,CID709746,,0.0,,,0.0,,,,,,,,,,,,
O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1,CID3713241,,,,,,,,,,0.0,,,,,,,
CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,CID3242612,,,,,,,,,,,,,,,0.0,0.0,0.0
Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,CID2772578,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2nc(C(F)(F)F)nc(NCCCN3CCCC3=O)c2c1,CID1630687,0.0,,,,0.0,,,,0.0,,,,,,,,0.0
N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1,CID660043,,0.0,0.0,,,,,,,,,,,,,,
Cc1c(C#N)c2ncn(CCCN(C)C)c(=O)c2n1-c1ccccc1,CID660048,,,0.0,0.0,,0.0,,0.0,,,,0.0,0.0,,,,
Cc1ccc(C)n1-c1ccc(-c2ccnc(N)n2)cc1,CID1474505,,,,,,,,,,,,,,,0.0,,
CC/N=c1\scc(C)n1/N=C/c1ccsc1,CID2413762,,,,,0.0,,,,,,,,,,,,
CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,CID1910345,,0.0,,0.0,,,,,,,,,,,,,
O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,CID1241915,0.0,,,,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,,,
Cc1ccc(CNC(=O)C(=O)NCc2cccnc2)cc1,CID2272182,,,,,,0.0,,,,,,,,,,,
CCC1Sc2ccccc2N(CC(=O)NCc2ccccc2OC)C1=O,CID3651003,,,,,,0.0,,,,,,,,,,,
c1ccc(Cn2c(Nn3cnnc3)nc3ccccc32)cc1,CID1248635,,0.0,,,,,,,,,,0.0,,0.0,,,
O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,CID1358158,,,,,,0.0,,,,,,,,,,,
CN(Cc1cccs1)C(=O)COc1cccc(-n2cnnn2)c1,CID2565169,,,0.0,,0.0,,,,,,0.0,,,,,,
O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2,CID5310125,,0.0,,,,,,,,,0.0,,,,,,0.0
CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1,CID5310124,,,,,,,0.0,,,,,0.0,0.0,0.0,,0.0,
COc1ccc2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc(=O)c2c1OC,CID1178217,,,,,0.0,,,,,,0.0,,0.0,,0.0,,0.0
CCOC(=O)C12CNC(=O)C(C(=O)OCC)(CNC1=O)C2,CID650214,,0.0,,,,,,,,,,,,,,0.0,
Cc1sc2nc(CN(CCc3ccccc3)C(=O)c3ccco3)[nH]c(=O)c2c1C,CID650216,0.0,,0.0,,0.0,,,0.0,,,,,0.0,,,,0.0
Cn1c(SCC(N)=O)nnc1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,CID650219,,,,,0.0,,,,,,,,,,,,
Cc1ccc(SCc2cc(=O)n3ccsc3n2)c(C)c1,CID2616346,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)c1cc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)oc1C,CID2100623,,,,0.0,,,,0.0,,0.0,0.0,,,,,0.0,
FC(F)(F)c1nnc2sc(-c3cccs3)nn12,CID666070,,,,,0.0,,,,,,,,,,,,
O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12,CID3238441,,0.0,,,,,,,,,,0.0,,,,,
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,CID3238440,,0.0,,,,,,,,,,,,,,,0.0
COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,CID3238444,,0.0,,,,,,,0.0,0.0,,,,,,0.0,
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1,CID2089062,0.0,,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,0.0
CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccccc1,CID3238448,,,,,,0.0,,,,,,,,,,,
CN1C(=O)N2CN(C3CCCCC3)CN3C(=O)N(C)C1C23,CID871726,,,,,,,,,0.0,,,0.0,,,,,
O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCOCC1,CID2304231,,,,,,,0.0,,,,,,0.0,,,,
O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,CID2962048,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,,,,0.0
COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC,CID1250348,0.0,,,0.0,,,,0.0,,,,,,0.0,,,
Cc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1,CID1250340,0.0,0.0,,,,,,,,,,,,,,0.0,
c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1,CID1288870,,0.0,,,0.0,,0.0,,,,,,,0.0,0.0,,
c1csc(-n2nc3ccccc3n2)c1,CID658026,,,,,,,,,,,,,,,0.0,,0.0
CCOC(=O)c1c(SC)nc(SC)c2c1CCC2,CID658025,,,,,,,,,,0.0,,,,,,,
c1ccc(-c2ccc(-c3csnn3)cc2)cc1,CID326577,,,,,,0.0,,,,,,,,,,,
O=C(N1CCOCC1)C12CCC3CC(CC(C3)C1)C2,CID653746,,,,0.0,,,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,CID649207,,,0.0,,,,,,0.0,,,,,,,,0.0
COc1ccccc1/C=C/C=N/NC(=O)CCn1nnc2ccccc21,CID1602346,,,,,,,,,,,,,,,0.0,,
O=c1cc(O)sc(-c2ccc(Cl)cc2)n1,CID136999,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1,CID1307421,,0.0,0.0,,,,0.0,,,,,,,,,0.0,0.0
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1,CID1298643,,,,,,,,,,,,,,,0.0,,
Cc1occc1C(=O)NN=C1C2CC3CC(C2)CC1C3,CID844225,,,,,,,,,,0.0,,0.0,,,,,
O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1nccs1,CID3220669,,,,,,,,,,0.0,0.0,,,,,,
CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C(C)(C)C,CID16187451,,,,,,,,,,,,,,0.0,0.0,,
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccccc1,CID2572948,,,,,,0.0,,,0.0,0.0,,,,,0.0,0.0,
O=C(Nc1cccnc1)c1ccc2c(c1)OCO2,CID651992,,,,,,,0.0,,,,,,,,,,
c1ccc2c(c1)CCCN2Cc1nnnn1CC1CCCO1,CID651993,,0.0,,,,,,0.0,,,,,,,,,
COc1ccc(Cn2nnnc2C(c2cccs2)N2CCOCC2)cc1,CID651994,0.0,0.0,,0.0,,,,,,,,0.0,,,,,
CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)C1=O,CID651998,,,,,,,0.0,0.0,0.0,,,0.0,,0.0,,0.0,0.0
N#CNC1=NCN(CCc2ccccc2)CN1,CID663558,,0.0,,0.0,,,0.0,0.0,,,,,,,,,
O=c1cc(CN2CCOCC2)c2c(ccc3ccccc32)o1,CID663557,,,,0.0,,0.0,,,,0.0,,,0.0,,,0.0,
CCCCCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C,CID663556,,,,0.0,0.0,,,,,,,,,,,,
COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1,CID2496250,,,,,,,,,,,,,,,0.0,,
O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1,CID844885,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cn1nnc2ccccc21)N/N=C/C=C/c1ccccc1,CID1552782,,,,,,0.0,,,,,,,,,,,
O=C(NC(NC(=O)c1ccco1)c1ccccc1)c1ccco1,CID844888,0.0,,,,,,0.0,,0.0,,,,,,,,
Cc1csc(CCc2nc(C)cs2)n1,CID969581,,,,,,,0.0,,,,,,0.0,,,0.0,
Cc1cc(NC(=O)CSC2=NCCS2)no1,CID845171,,,,0.0,,,0.0,,,0.0,,,,0.0,,,
CN(C)c1ccc(C2C3C(=O)NC(=O)C3ON2c2ccc(Cl)cc2)cc1,CID2917521,,,,,,,,,,,,0.0,,,,0.0,
Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)CC1,CID5307646,,,,0.0,,,,0.0,,,,,,,,,0.0
O=C(NCc1cccnc1)c1c(O)n2c3c(cccc3c1=O)CCC2,CID845177,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(F)(F)F)nn2cnnc12,CID3808800,,,,,,,,,,,,,,0.0,,,
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C)on1,CID2114094,,,,,,0.0,,,,,,,,0.0,,,
Cc1ccccc1C(OCC(O)CN1CCCCC1CCO)c1ccccc1,CID2998899,,,,0.0,,,0.0,,,,0.0,,,,,,
O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1,CID2998893,0.0,,0.0,0.0,,,,,,,,,,,,,0.0
Nn1cc(-c2ccccc2)nc1SCC(=O)NC1CCS(=O)(=O)C1,CID2998891,,0.0,,,,,,,0.0,0.0,,,,,,,
COc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2,CID664026,,,,,,,,,,,,0.0,,,,,
CCCc1cc(=O)nc(SCC(=O)NC(=O)c2ccccc2)[nH]1,CID664022,,,,0.0,,,0.0,,0.0,,0.0,0.0,,0.0,,0.0,
CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1,CID664023,0.0,,,,,0.0,,,,,,,,,,,
Cc1ccccc1Nc1nnc(SCC(=O)NCc2cccs2)s1,CID2585697,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C(NCc1ccccc1OC)(NC(=O)c1ccccc1)C(F)(F)F,CID570731,,,,,,,,,,0.0,,,,,,,
Cc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C,CID1214921,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1,CID2050867,,,,0.0,0.0,,,,,,,0.0,,,,,0.0
COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C,CID4155571,,,,,,0.0,,,,,,,,,,,
O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C12CC3CC(CC(C3)C1)C2,CID3244662,,,,,0.0,,,,,,,,0.0,,,0.0,0.0
Cc1occc1C(=O)Nc1nn[nH]n1,CID3244666,,,,,,,,,,,,,,0.0,,,
CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,CID3244668,,,0.0,,0.0,,,,,0.0,,0.0,,,,,0.0
Cn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2C)n(C)c1=O,CID1166460,,0.0,,0.0,,,,,0.0,,,,0.0,,,,
O=C(CC1CCCCC1)NCCOc1ccccc1,CID1811583,,,,,,,,,,,,,,,0.0,,
C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCC3,CID983916,,,,,,,,,,0.0,,,,0.0,0.0,,
C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3,CID983914,,,,,0.0,,0.0,,,,,,,,0.0,,
CCn1cc(C(=O)NCc2cccs2)c(=O)c2ccc(C)nc21,CID652310,0.0,,,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1,CID2962117,,,,,0.0,,,0.0,,,,,,,,,
CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)CC1,CID3239323,,,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCC2)cc1,CID3239324,,0.0,,,0.0,,,,0.0,,,,,,,,
Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1,CID3239328,,,0.0,,,,,,,,,,,0.0,,0.0,
COc1cc2c(C(=O)Nc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC,CID3241169,,,,,,,,,,0.0,,,,,,,
O=C(Oc1ccnc2cc(Cl)ccc12)N1CCOCC1,CID749766,,0.0,0.0,,,,,,,0.0,,,,0.0,0.0,0.0,0.0
O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,CID3243981,,,,,0.0,,,0.0,,,,,,,,,0.0
CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1,CID3243982,0.0,,,,0.0,,,,,,,,0.0,,,,
COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1,CID3243983,0.0,,,0.0,,,,0.0,,,,,,,,,
Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2F)CC1,CID3374024,,,,,,,,,,,,0.0,,,,,
CCCC(=O)C1C(=O)CC(C)(C)C(c2cc(C)no2)C1=O,CID2834763,,,,,,0.0,0.0,,,,0.0,,0.0,,,,0.0
Cc1sc2c(c1C)CN(Cc1ccco1)CN2C(=O)c1ccccc1,CID1416532,0.0,,0.0,,,,0.0,,,,,,,,,,
CN(C)c1ccnc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,CID2882956,,,,,,,,,,,,,,0.0,,,
Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(N4CCCCC4)CC3)cc2s1,CID3242689,,0.0,,,0.0,0.0,,,0.0,,,,,,,0.0,0.0
CCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O,CID2541057,0.0,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1,CID2437434,,,,,,,,,0.0,0.0,,,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2,CID3235989,,,,,,,,,,0.0,0.0,0.0,0.0,,,,
O=C(O)Cn1nnn(-c2ccccc2)c1=S,CID977790,,0.0,,,,,,,,,,,,,,,
Cn1c(=O)cc(OCCCC(=O)NC2CCCC2)c2ccccc21,CID3235983,,,,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,,
O=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,CID3235985,,,0.0,,0.0,,,,,,,,0.0,,,,
O=C(/C=C/c1ccccc1Cl)NC1CCS(=O)(=O)C1,CID5334713,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)NC(C)c2ccncc2)cs1,CID2970353,,,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,
O=C(CSc1nnc(Cc2ccccc2)o1)NC1CC2CCC1C2,CID2978111,,,,0.0,,,0.0,,,,,,,,,,
Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,CID2970358,,0.0,,,0.0,,0.0,,,,,,,,,,
N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,CID1473758,,,,,,,,,,0.0,,,,,,,
Cc1noc(C)c1C(=O)NCCCc1ccccc1,CID2225201,,,0.0,0.0,0.0,,,,,0.0,0.0,,,0.0,,0.0,
O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID902950,,,,,,,,,,,,0.0,,,,,
Nn1c(-c2ccccn2)nnc1-c1ccccn1,CID571203,,,,0.0,,,,,,,,,,,0.0,,
c1ccc(-c2nnc(NC3=NCCC3)o2)cc1,CID2123280,,,,,,,,,,,,,,0.0,,,
c1coc(-c2nnc(NC3=NCCC3)o2)c1,CID2123287,,0.0,,,,,,,0.0,,,,0.0,,,,
c1ccc2[nH]c(NC3=NCCC3)nc2c1,CID2123289,,,,,,,,0.0,,,,0.0,0.0,,,0.0,
O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1,CID1160447,,,,,,,,,,1.0,,,,,,,
COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12,CID702931,,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0
CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O,CID2982831,,,,,,0.0,,,,,,,,,,,
CCSc1nnc(-c2cccnc2)n1Cc1ccco1,CID4032484,,,,,,0.0,,,,0.0,,,,,,,
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccccc2)CC1,CID5292113,,,,,,,,,,0.0,,,,,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc2c(c1)OCO2,CID1090840,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)NCC1CCCO1,CID4672543,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1OCc1nc2ccccc2c(=O)n1NC(=O)c1ccco1,CID660531,0.0,,,,0.0,,,,,,0.0,0.0,0.0,,,,
O=C(c1ccco1)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,CID9551240,,,,,,,,,0.0,,,,,,,,
CCOC(=O)c1cc(C)n(-n2cnnc2)c1C,CID758250,,,,,,,,,0.0,,,0.0,,,,,0.0
Cc1cc(C)n2nc3nc4c(cc3c2n1)CCCC4,CID662970,,0.0,,,,,,,,,,0.0,,,,,
O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc2ccccc2c1,CID662973,0.0,,,0.0,0.0,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1,CID662979,,,,,0.0,,0.0,,,,0.0,,,,,,
O=C(CCCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,CID1504304,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,CID2939031,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)n1NC(=O)c1ccco1,CID468640,,,0.0,,,,,,,,,,0.0,,,0.0,
O=C(O)C1CCCN1c1ncnc2sc3c(c12)CCC3,CID661015,,,,,,,0.0,,,,,,,,,,
Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)cs1,CID852165,,,,,,,,,,,,0.0,,,,,
Clc1ccccc1Nc1ncnc(-n2cccc2)n1,CID2730361,,,,,,,,,,,,,,,0.0,,
COc1ccc(CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1,CID852161,,,,,,,,,,,,0.0,,,,,
CC(C)C1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N,CID661013,0.0,,,,,,,,0.0,,0.0,,,,,0.0,0.0
CCN(Cc1ccncc1)C(=O)c1cccs1,CID668940,,0.0,,0.0,,0.0,,,,,,,,,,,0.0
CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C,CID2946536,,,,,,,,,,,,,,,,0.0,
CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3C)ccc21,CID9551476,,,,,,,,,,,0.0,,,,,,
CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1,CID657717,,,,,,0.0,,,,,,,,,,0.0,
COc1cc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1OC,CID3542248,,,,,,,,,,,,,,0.0,,,
O=c1c2ccccc2ncn1Cc1nc2ccccc2s1,CID2362738,,0.0,,,,,,,,,0.0,,0.0,,,0.0,0.0
COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1cc([N+](=O)[O-])cn1,CID4694208,,,,,,,,,,,,,,,0.0,,
CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S,CID1896271,,,,,0.0,,,,0.0,,,,,,0.0,,
CCOc1ccc(CC(NCCc2ccccc2)=C2C(=O)CC(C)(C)CC2=O)cc1OCC,CID5031940,,,,,,,,,,,,,,0.0,,,
O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1,CID497976,,,,,,,,,,,,,,,,,0.0
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1,CID3244895,,0.0,,,,,,,,,,,,,,,0.0
CCN1C(SCC(=O)Nc2ccccc2N2CCOCC2)=NN/C1=C1/C=CC=CC1=O,CID5740740,,,,0.0,,,,0.0,,,,,,,,,
Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)o1,CID654687,,0.0,,,,,0.0,0.0,,0.0,,,,,,,
Cc1nc2ccccc2n1C1CCN(CC(=O)NCc2ccc(F)cc2)CC1,CID1462281,,,,,,,,,,,,0.0,,,,,
CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2,CID3543597,,,,,,0.0,,,,,,,,,,,
COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1,CID3707794,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1,CID3224085,,,,,,0.0,,,,,,0.0,,,,,
CC1=CC(NN/C=C2\C=CC(=O)C(C)=C2O)=N/C(=C2/C=CC=CC2=O)N1,CID12004682,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc12,CID12004684,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O,CID5157422,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1,CID1289258,,,,,0.0,,,0.0,,,,,,0.0,,0.0,0.0
O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1,CID3244796,,0.0,,,,,0.0,,,,,,,,,,
CC1=CC(C)(C)N(C)C(=O)N1c1ccc(Cl)cc1,CID775050,,,,,,,,,,0.0,,,,,,,
CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1,CID2977865,,,,,,,,,,,,,,0.0,,,
CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,CID5024860,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1,CID1246952,0.0,,,,,,,,,,,,0.0,0.0,0.0,0.0,0.0
CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,CID4326782,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(=O)NC2CC2)n1CCc1ccccc1,CID646460,0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,,,,,0.0,
COCCn1c(SCc2cccnc2)nnc1-c1ccco1,CID646468,,0.0,,,,,,0.0,,,,,,,,0.0,
CCCc1[nH]nc2c1C(C1CCCCC1)C(C#N)=C(N)O2,CID2881264,,,,,,,,,0.0,,,,,,,0.0,
Nc1[nH]c(SCC(=O)NC2CCCCCC2)nc(=O)c1-c1ccccc1,CID989398,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc(NC(=O)N2CCCC2C(=O)NCCC2=CCCCC2)cc1,CID644827,,,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,,,
Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCN3CCOCC3)cc2c1,CID644823,,,,,,,,,,,0.0,,,,,,
CS(=O)(=O)N(CC(=O)N1CCCCC1)c1sc2c(c1C#N)CCCC2,CID644821,0.0,,0.0,,0.0,,,,,0.0,0.0,,0.0,,,,
Cc1noc2ncnc(Oc3ccc(C(C)(C)C)cc3)c12,CID5142875,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,CID2415488,0.0,,,,0.0,,,,,,,,,,,,
O=S(=O)(NCc1cccnc1)c1cccc2cccnc12,CID795962,,,,0.0,,,,,,,,0.0,,,,0.0,0.0
CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1,CID624322,,0.0,,0.0,,,0.0,0.0,,0.0,0.0,,,,0.0,0.0,0.0
COc1ccc(Nc2nc(N)nc(SCc3nnc(C)s3)n2)cc1,CID2401385,,0.0,,,,,,,,0.0,,0.0,0.0,,,,
Cc1ccc(SCCCn2cncn2)cc1,CID2199144,,0.0,,,,,,,,,,,0.0,,0.0,,0.0
C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1,CID1266826,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,CID737563,,,0.0,,,,,,,,,,,,,0.0,
O=C(c1cc2cc(C(F)(F)F)ccc2s1)N1CCOCC1,CID1477957,,,,,,,,,,,,,,0.0,,,
CN1C(=O)C(=Cc2c(OCc3cnc(Cl)s3)ccc3ccccc23)C(=O)N(C)C1=O,CID1485215,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,CID1400830,,,,,,,,,,,,,,0.0,,,
Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccccc2Cl)c1C,CID1474208,,,,,,,,,,,,,,,0.0,,
c1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,CID2975426,,,0.0,,,,0.0,0.0,,0.0,,,,,,0.0,
COc1ccc(C(=O)NC2=C(C#N)CCC2)cc1OC,CID1249429,0.0,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,
Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,CID2963180,,,,0.0,,,0.0,,0.0,,,,0.0,,,,
O=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1ccncc1,CID805075,,0.0,,,,,,,,0.0,,0.0,,,,0.0,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1,CID835183,,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,0.0,0.0
O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,CID3242989,,,,,,,,0.0,0.0,,,,,,,0.0,
COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1,CID2230358,,0.0,,,,,0.0,,0.0,,,,,0.0,0.0,0.0,0.0
CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1,CID3399311,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1)N(Cc1cccs1)C1CCCC1,CID935299,0.0,,,,0.0,,,,,,,,,,,,
C/C(CCC1CC(C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1,CID3604853,,,,,,,,,,,,,,0.0,,,
O=C1c2ccccc2C(=O)N1CCc1ccccn1,CID231380,,,,,,,,0.0,,,,,,0.0,,,
CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2,CID3116376,,,,,,,,,,,,,,,0.0,,
CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)C1=O,CID3225067,,,,,,,,,,,,0.0,,,,,
COc1ccccc1Nc1ncc(C(=O)N2CCC(C(N)=O)CC2)c2ccccc12,CID3239695,,0.0,0.0,,,,,,0.0,,,,,,,0.0,0.0
O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2,CID3239694,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2,CID3239696,0.0,,,,0.0,,,,,,,,,,,,
O=C(N/N=C/c1ccco1)c1cc(-c2ccc3ccccc3c2)n[nH]1,CID847660,,,,,,,,,,,0.0,,,,,,
O=C1CC(S/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1,CID2866440,,,,,0.0,,,0.0,,,0.0,,,,,,
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O,CID2867390,,,,,,0.0,,,,,,,,,,,
O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1cccs1,CID3156894,,,,,,0.0,,,,,,,,,,,
CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,CID650394,,,,,,,,,0.0,,,0.0,,,,0.0,0.0
O=C1OCc2cc(NC(=O)C3CCCCC3)ccc21,CID648453,,,,,,,0.0,0.0,0.0,0.0,0.0,,,,,0.0,
COc1cc(/C=C2/SC(=S)N(CCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC,CID5348208,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2noc(Cc3cccs3)n2)cc1,CID803048,0.0,0.0,,,,0.0,0.0,,,,0.0,,0.0,,0.0,,0.0
O=C(COc1ccc2ccccc2c1)NCCn1ccc2ccccc21,CID4626319,,,,,,,,,,0.0,,,,,,,
Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,CID652734,0.0,,,,,0.0,,,,,,0.0,,,,,
O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1,CID2456097,,,,,,,,,,,,,,,0.0,,
O=C(NC(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1,CID2440848,,,,,,,,,,,,0.0,,,,,
N#CCO/N=C(/c1ccccc1)c1ccncc1,CID2227581,,,,,,,,,,,,0.0,,,0.0,,
CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)CS(=O)C2,CID2160221,,,0.0,,,,0.0,,,,,,0.0,,0.0,,
COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1OC,CID16189074,,,,,,,,,,,,,,0.0,,,
O=C(NNC(=O)c1ccncc1)NC1CCCCC1,CID767550,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(C(=O)NCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21,CID5308835,,,,,,,,,,,,,0.0,,,,
Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,CID5308836,0.0,,,,,0.0,,0.0,,,,,,,0.0,,
CCN(CCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1,CID5308830,,,,,,,,0.0,,,,,,,,,
c1cncc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1,CID5308832,0.0,0.0,,,,,,,,,,,,,,,
CC1CCN(Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)CC1,CID5322240,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(N(CC(=O)Nc2nccs2)S(=O)(=O)c2c(C)noc2C)cc1,CID5309129,,,,,,0.0,,,,,,,,,,0.0,
CC1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)CC1,CID5309125,,0.0,0.0,,,,0.0,,,,,,,,,0.0,
COc1ccc(NC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,CID5309126,,,,,,,,,,,,,,,,0.0,
CCN1C(=O)C(CC(=O)NC2CCCCC2)N(CC)C1=O,CID2954390,,,0.0,,0.0,,,0.0,0.0,,,,,,,,
c1cc2c(cc1Nc1nc(-c3ccc4c(c3)OCO4)cs1)OCCO2,CID2531056,0.0,,0.0,,0.0,,0.0,,,,,,,,,,
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)CC1,CID2573117,,,,,,0.0,,,,,0.0,,,,,,
CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,CID2108139,,,,0.0,,,,,,,,,,,,0.0,
COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1,CID923198,,,0.0,,,,0.0,,0.0,,,,,,,,
O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1,CID401588,,,,,,,,,,,0.0,,,,,,
C=CCn1c(=O)n(/C=C/C)c2cccc3cccc1c32,CID2179252,,,,,,,,,,,,,,,,0.0,
O=C(Cc1cccc2ccccc12)NCC1CCCO1,CID3152247,,,,,,,,,0.0,,,,,,,,
CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1,CID660357,,,,0.0,,,0.0,0.0,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2o1,CID2548004,,,,,,,,,0.0,,,0.0,,,0.0,,
COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C(C)C)no2)c1,CID16189056,,,,,,,,,,,,,,,0.0,,
O=C(CN1CCOCC1)Nc1ccc(C2CCCCC2)cc1,CID651814,,,,0.0,,0.0,,,0.0,,,0.0,,,,,
O=c1oc2ccccc2n1CCc1ccccc1,CID651817,,,,,,,,0.0,0.0,0.0,,,,,,0.0,
CN1C(=O)c2cccc(NCCCN3C(=O)c4ccccc4C3=O)c2C1=O,CID651812,,,,0.0,,,0.0,,,,,,0.0,,,,
O=C(CCN1C(=O)c2ccccc2C1=O)OCN1C(=O)c2ccccc2C1=O,CID660837,,,,,,,0.0,,,,,,,,,,
O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1,CID1589752,,0.0,,,0.0,,,,,,0.0,0.0,,,,,0.0
Cc1c(CNC2CCCC(C)C2C)c(C(=O)O)c(C)n1Cc1ccccc1,CID12005331,,,,,,,,,,,,,,,0.0,,
Cc1nn(CC(=O)Nc2ccccn2)c(=O)c2ccccc12,CID702831,,,,,,,,,,,,,0.0,0.0,0.0,,
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,CID2605161,,,0.0,0.0,,,,,,,,,,,,,0.0
O=C(NCC1CCCO1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,CID3113007,,,,,,0.0,,,,,,,,,,,
CCCN1C(=O)/C(=C/c2ccc(C)o2)NC1=S,CID6393301,,,,,,,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)cc1OC,CID16195616,,,,,,,,,,,,,,0.0,,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCc2ccccc21,CID3242394,,0.0,,0.0,,0.0,,0.0,,,,0.0,,,,,
S=c1[nH]nc(CSc2nc3ccccc3s2)n1Cc1ccccc1,CID2363756,,,,,,,,,0.0,,0.0,,,0.0,,,
Cc1ccc2nc3c(cc(C#N)c(=N)n3CCCN3CCOCC3)c(=O)n2c1,CID986949,,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2oc1=O,CID1570218,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccc(/C=c2\sc3n(c2=O)CCN=3)o1)C(=O)Nc1ccccc1,CID2896806,,,,,,,,,,,,,,0.0,,,
O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1,CID2982814,,,,,,,,,,0.0,,,,,,0.0,
CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,CID16190830,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C,CID2998267,0.0,0.0,,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0,,
CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1,CID2998261,,,0.0,0.0,,,,,,,,0.0,,,,,
CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1,CID2999132,,0.0,,,,,,0.0,,0.0,,0.0,,,,,
Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1cccs1,CID2999133,0.0,,0.0,,0.0,,,,,,,,,,,0.0,
CCC(C)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,CID4004542,,,,,,,,,,,,,,0.0,,,
O=C(OCc1cccc2ccccc12)c1ccc2c(=O)nc(CN3CCOCC3)[nH]c2c1,CID2531589,,,0.0,,,0.0,,,0.0,,0.0,0.0,,,,,0.0
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1,CID2999134,,,,0.0,,,0.0,0.0,,,,,,,,,
N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12,CID2959607,,,0.0,,,,,,,,,,,,,,
c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,CID1234059,0.0,,0.0,,,,,,,,,,,,,,
COc1cc(NC(=O)COC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC,CID9551988,,,,,,,,,,,0.0,,,,,,
CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=NO,CID562625,0.0,,0.0,,,0.0,,,0.0,0.0,,,0.0,,,,
O=C1N=C(c2ccccc2)/C(=C2/Nc3ccccc3S2)C(c2ccc(F)cc2)N1,CID9551981,,,,,,0.0,,,,,,,,,,,
CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Cl)cc4)C3C1CC2,CID657884,,,,,,,,,,,,0.0,,,,0.0,
Cc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)o1,CID897192,,,,,,,,,,,,,,,0.0,,
Cn1cc(Br)cc2nc(C(F)(F)F)nc1-2,CID657887,0.0,,,,,,,,,,,,,,,,
COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12,CID657882,,,,,0.0,,0.0,,,,,,,,,,
CSc1nc2nc3c(c-2c2[nH]ncn12)CC(C)(C)OC3,CID657883,,0.0,,,,,,,,0.0,,,,,,,
Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1,CID3243627,0.0,,,,,,,,0.0,,,,,,,,
COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N,CID657888,,,,,,,0.0,,,0.0,,,,,,,
COc1ccccc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21,CID3242573,,,,,,,,,0.0,,0.0,,,,,,0.0
CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC,CID3242571,0.0,0.0,,,,,,,,0.0,,,,,,,
O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccnc1,CID662094,0.0,,,,,,,,,,,,,,,,
Cc1nc(NC(=O)CCCC(=O)Nc2nc(C)c(C)s2)sc1C,CID2933177,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,
CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1,CID3237480,,,,,,,,,,,,,,,0.0,0.0,
Cc1cc(SCC(=O)NN/C=C2\C=CC(=O)C=C2O)c(C)cc1Br,CID6508301,,,,,,,,,,,,,,0.0,,,
Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1,CID2337473,,0.0,0.0,,0.0,0.0,0.0,,,,0.0,,,,,,
O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1,CID1284811,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12,CID2920584,,,,,,,,,0.0,,,0.0,,,,,
CN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(C)C1=S,CID5506512,,,,,,,,,,,,,,0.0,,,
CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,CID2765498,,,,,,,,,,,,,,0.0,,,
CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2,CID3000047,0.0,,,0.0,,,0.0,0.0,,,,,0.0,,,,
O=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1,CID2960278,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1,CID2673930,,,,,,,,,,,,,,0.0,,,0.0
CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,CID976329,0.0,0.0,,,0.0,,,,0.0,,,,1.0,1.0,1.0,,
COC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2C1c1ccccc1,CID2937844,,,0.0,,0.0,,,,,,,,,0.0,,,
O=C1C(=O)N(c2nccs2)C(c2cccs2)/C1=C(\O)c1ccc(Cl)cc1,CID5349510,,,,,,0.0,,,,,,,,,,,
O=C(c1sc2ccccc2c1Cl)N1CCC2(CC1)OCCO2,CID1245151,0.0,0.0,0.0,,,,,,,,,,,0.0,,0.0,0.0
Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)o1,CID1245155,0.0,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,,
Cn1cnc2c(NCc3ccco3)ncnc21,CID221107,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2nc([N+](=O)[O-])/c(=N/CCC3=CCCCC3)n2O)cc1,CID2973708,,,,,,,,,,,,,,0.0,,,
COc1ccc(CC(=O)N2CCNC2=O)cc1,CID709972,,,,,,0.0,,,,0.0,,,,,,,
Cc1cc(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N,CID645384,,0.0,,0.0,,,,0.0,,,,,,,,,0.0
Cc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1,CID2583797,,,,,,,,,,,,,,0.0,,,
CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,CID3237289,,0.0,,,0.0,,,,,0.0,,,,,,,
O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1,CID1122610,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CC(C)(C)C2,CID3499283,,,,,,0.0,,,,,,,,,,,
CC1=[N+]([O-])C(C)(C)C(c2cccs2)=[N+]1[O-],CID1875477,,,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1,CID858850,,,,,,,,,,,0.0,,,,0.0,,
O=C(Nc1cccnc1)c1scc2c1OCCO2,CID709390,,,,,0.0,,,0.0,,,,,,,,,
O=C(NCc1ccco1)c1scc2c1OCCO2,CID709392,,,,,0.0,0.0,,,,,,,,,,,
Nc1nnc(N2CCCCCC2)s1,CID3243365,,0.0,,,,,,,,,,,,,,,
COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1,CID1118172,,,,,0.0,,,0.0,,,,,0.0,,,0.0,
O=C(NCc1ccco1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,CID3237825,,,,0.0,0.0,,,,,0.0,0.0,,,,,,0.0
O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCCCC1,CID755432,0.0,,,,,0.0,,,0.0,0.0,,,0.0,,,,0.0
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)CCC2=O)cc1,CID1519118,,,,0.0,0.0,,,,,0.0,,,,,,,
O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2,CID1242706,,,,,,,,,,,,,,,0.0,,
CC1CN(C(=O)c2ccccc2)OC(c2ccc3c(c2)OCO3)O1,CID569941,,,,,,,,0.0,0.0,,,,,,0.0,,
O=C(NCc1ccccn1)c1ccc2ccccc2n1,CID712665,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,0.0,,0.0,0.0,
N#Cc1c(N)sc(=S)c2c1CCCC2,CID712660,,,,,,,0.0,,,,,,,,,,
CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,CID4779718,,,,,,0.0,,,,,,,,,,,
Cc1noc(C)c1COC(=O)c1cc(C)n(-c2ccccc2)c1C,CID2124287,0.0,,,,,,,,,,,0.0,,,0.0,,
Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1,CID2827985,,,,,,0.0,,,,,,,,0.0,,,
Cc1nn2c(N3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3,CID665998,,0.0,,,,,0.0,,,,,,,,,,
O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1,CID665995,,0.0,,,0.0,0.0,,,0.0,,0.0,,0.0,,,,
Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCCC3,CID665992,,,,,,0.0,,0.0,,,,,0.0,,,,
NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccsc1,CID2527259,,,,,,,,,,1.0,,,0.0,,,,
Cc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1,CID7207235,,,,,,,,,,,,,,0.0,,,
CN1CCN(Cc2nc(N)nc(Nc3ccc4c(c3)OCCO4)n2)CC1,CID666424,,0.0,,0.0,,,,,,,,,,,,,
CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1ncccn1,CID666425,0.0,,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,,,,
Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1,CID1011412,,,,,,,,,,,0.0,,,,,,
Cc1csc2nc(=O)c3ccccc3n12,CID852246,,,,0.0,,,0.0,,,,,,0.0,,,,
O=C(COc1ccc2c(c1)OCO2)N1CCc2ccccc21,CID729274,,,,,,,,,,,,,,0.0,0.0,,
COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1,CID984655,,,,,,,,,,,,,,,,,0.0
O=c1nc(-c2ccc3c(c2)OCO3)[nH]c2c1sc(=S)n2-c1ccccc1,CID1509346,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccn2)c(N2CCOCC2)s1,CID1485940,,,,,,0.0,,,,,,,,,,,
CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,CID3474159,,,,,,,,,,,,,,0.0,,,
Cc1c(N/C=C2/C(=O)N(C)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C,CID5336612,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1,CID5110992,,,,,,,,,,,,,,,0.0,,
Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3,CID1936331,,,,,,,,,0.0,0.0,,,,,,,
c1ccc(-c2cnn3nnnc3n2)cc1,CID319734,,0.0,,,,,,,,,,,0.0,,,,
Cn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1,CID667375,,,,0.0,,,,,,,,,,,0.0,,
Cc1csc(NC(=O)Cn2cnnn2)n1,CID2110716,,,,,,,,,,,,,0.0,,,,
C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)sc1=S,CID3244913,,,,,,,0.0,,,0.0,,,,,,,
COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O,CID3244910,,,,,0.0,,,,,,,,,,0.0,0.0,
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,CID3244914,0.0,,,0.0,,0.0,,0.0,,,,,,,,0.0,0.0
Cc1cccc(CN2CCN(CC(=O)NCCCN3CCCC3=O)C2=O)c1,CID3244919,,,0.0,0.0,,,,0.0,,,,,0.0,,,,
Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)s3)o2)no1,CID3239769,,,,,,,,,0.0,,,,,,,,
Cc1cc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)no1,CID2085680,,,,,,,,,,,,,,,,,0.0
O=c1nc2scc(-c3ccccc3)n2c2ccccc12,CID2322434,,0.0,0.0,,,,0.0,,,,,0.0,0.0,,0.0,,0.0
CNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1,CID2138834,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1,CID3237252,,,0.0,,0.0,0.0,,,,,,,0.0,,,,
O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,CID3211606,,,,,,,,,,,0.0,0.0,,,,,
COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1,CID2554254,0.0,0.0,0.0,0.0,0.0,,,0.0,,0.0,,,,,,,
c1ccc2nc3[nH]cnc3nc2c1,CID5664087,,0.0,0.0,,,,,,,,,,,0.0,,,
O=C(NCCCN1CCCC1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,CID3237255,,,,,,0.0,,,,,,,,,,,
O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1301431,,,0.0,,0.0,,,,0.0,,,,,,,,0.0
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2,CID995089,,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,CID2079570,,,,,0.0,,0.0,,,0.0,0.0,,,,,0.0,
O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,CID1248220,0.0,,0.0,,,,,,,,,,0.0,,,,0.0
CC(=O)C1C(c2ccco2)c2c(noc2C)CC1(C)O,CID540501,,,,,,,,,,0.0,,,,,,,0.0
CC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1,CID791210,,,,,,0.0,,,,,,,,,,,
O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N1CCCc2ccccc21,CID646381,,,,,,,,,,0.0,,,,,,,0.0
CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccs1,CID646382,,0.0,,,0.0,,,0.0,,,,,,,,,
O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1,CID1294442,0.0,,,,,,,,0.0,0.0,,,,0.0,,,
Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21,CID649404,,,,,0.0,,,,,,,,0.0,,,,
O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2906407,,,,,,,,,,,,,,0.0,,,
CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N1CCOCC1,CID12006137,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)nc1,CID665505,,,0.0,0.0,0.0,,0.0,,,,,,,,,0.0,
CC(C)CC1NC(=O)N(CCN2CCOCC2)C1=O,CID665508,,,0.0,0.0,,,,,,,,,0.0,,,0.0,
CCc1nc(SCC(=O)Nc2nccs2)c2oc3ccccc3c2n1,CID665509,,0.0,,0.0,0.0,,0.0,,,,,,,,,,
CCOc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1,CID4882391,,,,,,,,,,,,,,0.0,,,
C=CCC1C=C(C)CC(CC=C)N1,CID2859356,,,,,,,,,,,,,,0.0,,,
Clc1ccc(-c2cnc3n2CCC3)cc1,CID938845,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(Br)c(=O)n(-c2nccs2)c1,CID662069,0.0,,,,,,,,0.0,,,,,0.0,,0.0,
Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1,CID1265644,,,,,,,0.0,,,,0.0,,0.0,,,,
O=C1c2ccccc2NC(c2cn[nH]c2-c2ccccc2)N1O,CID4126024,,,,,,,,,,,,,,0.0,,,
Cc1ccccc1N(CC(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1,CID1809696,,,,,,,,,,,,0.0,,,,,
O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,CID10667944,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)oc2c1c(C)nn2-c1nn[nH]n1,CID978252,,,,0.0,,,,,,,,,,0.0,,,
O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,CID3239711,0.0,,0.0,,,,,0.0,,,0.0,,0.0,,,,
O=C(CCSCCc1ccncc1)NCCCN1CCOCC1,CID3239713,,0.0,0.0,0.0,,,,,,,,,,,0.0,,0.0
COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2,CID1247104,0.0,0.0,0.0,,,,,0.0,0.0,,,,,,,,
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1,CID1247101,,,,,0.0,,0.0,,,0.0,,,,0.0,,,
COCCN(C(=O)Cc1cccs1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,CID3202654,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,CID649631,,,0.0,,,0.0,0.0,,,,,,,,0.0,,
CCOc1cc(NC(=O)C2CCCO2)c(OCC)cc1NC(=O)C1CC1,CID649634,,,0.0,,,,,0.0,0.0,,,,,,,,
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1,CID2105999,0.0,,0.0,,0.0,,,,,,,0.0,0.0,,,,
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2999488,,,0.0,,0.0,,,,,,0.0,,,0.0,,,
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,CID753814,,,,,0.0,,,,0.0,,,0.0,0.0,,0.0,,
O=C1CCCC2=C1C(c1c(Cl)nc3sccn13)C1=C(CCCC1=O)N2,CID2999483,0.0,,,,0.0,,,,,,,,,,,,0.0
CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cn1,CID2999480,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,,,,,
COc1ccccc1/N=C1\SC(C)CN1C(=O)C1CCC1,CID2999487,,,0.0,,0.0,0.0,,0.0,,,,,,,,,
CC(=O)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)c2cccnc2)CC1,CID2999484,,,0.0,,,,0.0,,,0.0,,,,,,,
CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,CID2999485,,,,,0.0,,,0.0,0.0,,,,0.0,,,,0.0
Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,CID1869428,0.0,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,
CC12CCC(C(=O)NCc3ccccc3Cl)(CC1=O)C2(C)C,CID2950440,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1,CID1074920,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1,CID2161037,,,,,0.0,0.0,,,,,,,,0.0,,,
COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NS(=O)(=O)c1ccc(C)cc1,CID4056668,,,,,,,,,,,,,,,0.0,,
O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,CID659756,,0.0,,,0.0,,,,,,0.0,0.0,0.0,,,0.0,
CCN1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1,CID5310509,,,,,,,0.0,,,,,,,,,0.0,
Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1,CID651589,,,,,,,,,,,,,0.0,,,,
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCc2ccccc21,CID5308150,,,,,,,,,,,,,,,,0.0,
N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCC2,CID1381836,,,,,,,,,,,,,,,,0.0,
Cc1occc1C(=O)NNC(=O)c1ccc(Br)o1,CID833094,,,,,,,,,,,,,,0.0,,,
CCc1nc2c(n1O)CCc1nonc1-2,CID872496,,0.0,,0.0,,,,0.0,0.0,,,,,,,,
COc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1,CID6407153,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=C2\N=C(C)N(c3ccc4ccccc4c3)C2=O)cc1OC,CID1963009,,,,,,,,,,,,,,0.0,,,
O=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccco1,CID645631,0.0,,,0.0,,0.0,,,0.0,,,,,,,,
c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1,CID2842253,,0.0,,0.0,,0.0,,,,0.0,0.0,,,,0.0,,
Cc1nc(N)sc1Cc1ccc2c(c1)OCO2,CID2389945,,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(C)n(Cc2cc(C)c(Cn3nc(C)cc3C)cc2C)n1,CID658401,,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,
Cc1nnc2ccc(Oc3ccc(-c4ccccc4)cc3)nn12,CID658402,,0.0,,0.0,,,,0.0,,,,,,,,,0.0
CCc1c(C)c2nncn2[nH]c1=O,CID658404,,,,0.0,,,,0.0,,,,,0.0,,,,
Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1,CID658407,,0.0,0.0,,,,,,,,,,,,,,
Cc1ccc(N(O)C(=O)OCCNC(=O)Nc2ccccc2)cc1,CID658408,0.0,,,,,,,,0.0,,0.0,,,,,,
Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccccc1C#N,CID2122092,0.0,,0.0,,,0.0,,0.0,,,,,,0.0,,0.0,0.0
COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC,CID826950,,,,,,,,,0.0,,0.0,,,,,0.0,
CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C,CID5309285,,0.0,,0.0,,,,0.0,,,,,0.0,,,0.0,
COC(=O)c1ccc2c(c1)N(C)CCS2,CID5309286,,,0.0,,,,,,,,,,,,,0.0,0.0
Cc1nc2ccccc2c2oc(C(=O)N3CCC(N4CCCCC4)CC3)cc12,CID5309287,0.0,,0.0,,,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)C1=C(C)N=C2N=C(SCc3cccnc3)NN2C1c1ccc(OC)cc1,CID5309289,,,,,,,,,,,,,,,,0.0,
CCN(CC)C(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCc3ccccc3)cc2)c(=O)c2sccc21,CID16188072,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1,CID2346958,,,,,,,0.0,,,,,,,,,,
Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1,CID3580652,,0.0,,,,0.0,,,,,,,,,,0.0,
c1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1,CID866516,,0.0,0.0,,,,,,,,,,0.0,,,,
Clc1ccc(SCCn2ccnc2)cc1,CID762587,,,,,,,,,,0.0,,,,0.0,,0.0,0.0
COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1,CID2089404,,,,,,,,,,,,,0.0,,,,
Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1,CID2668497,0.0,,,,,,,,,,,,,,0.0,0.0,
Cc1ccc2c(c1)C1CN(C)CCC1N2CC(=O)N(C)c1ccccc1,CID2998149,,,0.0,,,,,0.0,,,,,,,,,
CC1c2cccn2CCN1CC(O)COCC1=CCC2CC1C2(C)C,CID2998140,,,,,,,,,,,,,,,,,0.0
COc1ccc(C(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1,CID2998141,,,,,,,0.0,,,,,,,,,,
CC1(C)C2CC=C(/C=N/n3cnnc3)C1C2,CID2998143,,,0.0,,,0.0,,,,,,0.0,,,,,
Cc1ccc(C2C(C#N)=C(N)N3C(=O)CSC3=C2C(=O)Nc2ccccc2)cc1,CID2998145,,,,,,,,,,0.0,0.0,0.0,,,,,
COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC,CID2998147,,,,,0.0,,,,,0.0,0.0,,0.0,,,,
O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1,CID2999818,,,,0.0,,,0.0,,0.0,,,,0.0,,,,
CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCS(=O)(=O)C1,CID2999814,,,,,0.0,,,,,,,,,,,,
c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,CID2999817,0.0,,,0.0,,,,,,0.0,,0.0,0.0,,,,
Cc1ccc(C(=O)OC2CCOC2=O)cc1NC(=O)c1ccco1,CID2999811,,,,,,,,0.0,,,,,,,,,
O=C(NCc1ccccn1)c1n[nH]c2ccccc12,CID2999812,,0.0,,,,,0.0,,,,,,,,,,
O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1,CID1472066,,,,,,,,,,,,0.0,,,,,
COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC,CID3243583,,0.0,,,0.0,,,0.0,,,,,,,,,0.0
O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1,CID3237394,,,,,,,0.0,,,,,,,,,,0.0
O=S(=O)(NCc1ccccn1)c1ccc(Br)s1,CID662505,,,,,,,,,0.0,,,,,,,,
O=C1C=CC(=C/C=C2/C=Cc3ccccc3N2)C=C1,CID5377144,,,,,,,,,,,,,,,0.0,,
c1ccc2c(c1)NC1=c3ccccc3=NC3(CCCCC3)N12,CID5377140,,,,0.0,,,,,,,,,0.0,,,,
COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,CID2877796,,,,,,,,,,,,,,,0.0,,
COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl,CID2973294,0.0,,,,,,,,,,,,0.0,,,,
Cc1cc(C(F)(F)F)nc(NCc2cccnc2)n1,CID3237266,,0.0,,,,,0.0,,,,,,,,,,0.0
O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccco1,CID1091748,,,,,,,,,0.0,,,,,,,,
CN(CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,CID9550613,,,,,,,,,,,,0.0,,,,,
NC(=O)C1CCN(C(=O)c2cc3ccccn3n2)CC1,CID5307228,,0.0,0.0,0.0,,,,,,,,,,,,,
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1,CID5307224,,,,,,,,,,,0.0,,,,,0.0,
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1,CID2171828,,,,,,,,,,,,,,0.0,,,
COc1ccccc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,CID2465224,,,,,,,,,,0.0,,,,,,,
Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,CID2111771,,,,,,0.0,,,,0.0,0.0,,,,,,
Cc1ccccc1NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,CID1037259,,,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,
COc1ccc(C(C(C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1,CID3241986,,,,,,,,,0.0,,,,,0.0,,0.0,
CCc1ccc(NC(=O)CNS(=O)(=O)c2c(C)noc2C)cc1,CID3241984,,0.0,,0.0,,,0.0,,,,,0.0,,,,0.0,
O=C(CCN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1,CID3241989,,0.0,,,,,,,,,,0.0,,,,,
N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1,CID1242501,,0.0,,,,,,0.0,,,,,,0.0,,,0.0
CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1,CID1242503,0.0,,0.0,,,,0.0,,,,,,,,,,0.0
O=C(NC1CCCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,CID3245510,,,,,,,,,,,,,,0.0,,,
CCn1ncc(C2=NOC(C(=O)Nc3cccnc3)C2)c1C,CID3245512,,0.0,,,,,,,,,,,,,,,
O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,CID3245514,,,0.0,,,,,0.0,,0.0,,,,,,,
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NCC1CCCO1,CID16193523,,,,,,,,,,,,,,,0.0,,
CCc1c(C(=O)NCc2cnn(C)c2)csc1C,CID1245360,,0.0,0.0,0.0,,,,0.0,,0.0,0.0,,0.0,,,,
CCCCc1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)[nH]1,CID16188805,,,,,,,,,,,,,,0.0,0.0,,
O=C(NCSC1=NCCS1)c1ccccc1,CID890908,,,0.0,,0.0,,,,,,,,0.0,0.0,,,
COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,CID2391188,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1cccc2ccccc12,CID1094866,,,,,,,,,,,0.0,0.0,,,,,
O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,CID55918,,,,,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,CID2926418,,,,,,,,,,,,,,,0.0,,
O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOc1ccccc1)CC3,CID2883686,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1,CID969751,,,,,,,,,0.0,0.0,,,,0.0,0.0,,
Nn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12,CID969752,,0.0,,,,,,,,,,,,,,0.0,
COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1,CID2312992,,,,,,,,,,,,,,,0.0,,
O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1,CID3353614,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1,CID3707642,,,,,,,,,,,,,,,0.0,,
COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)c1,CID3240297,,0.0,,,,,0.0,,0.0,,,,,,,0.0,0.0
O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1,CID3240296,,0.0,0.0,,,,,,,,0.0,0.0,,,,0.0,
CCN1CCCC1CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,CID3240291,,,0.0,,,0.0,,,,,,,,0.0,,,
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC,CID3240290,,,,0.0,0.0,,,0.0,,,0.0,,,,,,
COC(=O)c1cn(NC(=O)CC2CCCCC2)c(=O)c2ccccc12,CID3240293,,,0.0,,,,,,0.0,,0.0,,,,,,0.0
CCN1C(=O)/C(=C2\CCCCN2)c2ccccc21,CID5310738,,,,0.0,,,,,,,,,,,,,
O=C(/C=C/N1CCOCC1)c1ccc(-c2ccccc2)cc1,CID5310739,,,,,,,,,,,,,0.0,,,,0.0
Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1,CID892375,0.0,0.0,0.0,,,,0.0,,,0.0,,,,,,,0.0
C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,CID5291857,,,,,,,,,,,,,0.0,,,,
COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC,CID3242978,,,,,,,,,,,,0.0,,,,,
CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c2ccccc21,CID6622576,,,,,,,,,0.0,,0.0,,,,,,
O=c1[nH]n(-c2ccccc2)c(=O)c(Cl)c1Cl,CID796608,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1,CID1584418,,,,,,,,,,,,,,,0.0,,
CCN1C(=O)CC(N2CCC(C(=O)OC)CC2)C1=O,CID2982548,,,,,,,,,,,,,0.0,,,,
O=C(c1cc2ncc(Br)cn2n1)N1CCOCC1,CID689338,,,,,,,,,,,,,,,,0.0,0.0
N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,CID5678335,,,0.0,,,,,,,,,,,,,,
O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1,CID3240870,0.0,0.0,,,,,,0.0,,,,,,,,,0.0
O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2,CID3240873,0.0,,,0.0,,,,0.0,0.0,0.0,0.0,,,,,,
CCN(CC)C(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,CID1146043,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(C)c(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)c1,CID3240876,,0.0,,,,,,,,,,,,,,,
O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C2CCCC2)CC1,CID3240878,,,,,,,,,,0.0,,,,,,,0.0
COc1ccc(C(=O)CSc2nnc(Sc3nc4ccccc4[nH]3)o2)cc1,CID991146,,,,,,0.0,,,,,,,,,,,
COc1ccc(/N=C/C2=C(Nc3ccc(OC)cc3)c3c(C)nn(-c4ccccn4)c3CC2)cc1,CID991147,,,,,,,,,,0.0,,,,,,,
COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,CID2942563,0.0,,0.0,,0.0,,,,,0.0,,,,,0.0,0.0,
c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1,CID2328314,,,,,0.0,,,,0.0,,,,,,,,
OCC1(Cc2ccc(Cl)cc2)CCN(CCCc2ccccc2)CC1,CID16191719,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(C)n2nc(C(=O)NCc3ccccc3)cc2n1,CID755316,,,,,,,,,,,,,,0.0,0.0,,
Cn1nnnc1SCSc1nnnn1C,CID1281683,,,,,,,,,0.0,,,,,,,,
Cn1c(=O)c2c(nc(Oc3ccc(-c4ccccc4)cc3)n2C)n(C)c1=O,CID1203171,,,,,,,,0.0,,,,,,,,,
COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)cc1,CID3221956,,,,,,,,,,,,,,,0.0,,
O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,CID2595094,,,,,0.0,,,,,0.0,,,,,,,
COc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,CID2670572,,,,,,,,,,,,,,0.0,,,
N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,CID664923,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,0.0,,,,0.0
CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OCC(=O)N1CCOCC1,CID2524027,,,,,,,,,,,0.0,,,,,,
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2,CID2550753,0.0,,,,,,,,,,,,,,,,
CCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1,CID2998198,,,,,,,,,,,,,0.0,,,,
COc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(OC)c1,CID2423024,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccco2)o1,CID2088608,,,,,,,,,,,0.0,,0.0,0.0,0.0,,
C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1,CID1039269,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1,CID1915721,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCc4ccccc4C3)c2c1C,CID1466859,,,,,,,,,,,,,,,0.0,,
N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2,CID1291417,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,,0.0
O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1,CID2092000,,,,,,,0.0,0.0,,,,,,0.0,,0.0,
COC1=CC=C/C(=C\NNC(=O)c2ccc(-c3ccccc3)cc2)C1=O,CID5404668,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(=O)N2CCOCC2)CC1,CID647965,,,,,,,0.0,0.0,,,,0.0,0.0,,,0.0,
Cn1c(SCC2CCCO2)nnc1-c1ccncc1,CID647968,,0.0,,0.0,,0.0,,,,0.0,,,,,,0.0,
COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12,CID2941457,,,,0.0,,,,,,,,,,,,,
c1ccc2c(-c3nc4ncccc4o3)cccc2c1,CID666785,0.0,,,,,,,,0.0,,0.0,,,,,,
O=C(CSc1nnc(-c2cccs2)o1)OCc1ccccc1,CID655056,0.0,,0.0,,,,0.0,,0.0,,,,0.0,0.0,0.0,,
CCN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,CID4964885,,,,,,,,,,0.0,,,,,,,
CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1,CID3245968,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0,,,0.0,
COc1ccc(N2CCN(CCNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,CID3245962,,,,,0.0,,,,,,,,,,,0.0,
CC1CC(C)CN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)C1,CID3245963,,,,,,,,,,,,,,,,0.0,
COc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1,CID5291464,,,,,,,,,,,,0.0,,,,,
Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccccc1,CID2623223,,,,,,,,,,,,,,,0.0,,
O=S(=O)(Nc1ncnc2c1oc1ccccc12)c1ccc(Cl)s1,CID2084051,,0.0,,,,,,,0.0,,,,,,,0.0,
c1csc(-c2nnc(N3CCOCC3)c3ccccc23)c1,CID727717,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(c1)n(S(=O)(=O)c1cccs1)c(=O)n2S(=O)(=O)c1ccsc1,CID2208356,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccc(-c2csc3nnc(SCC(=O)Nc4cccc(C)n4)n23)cc1,CID655526,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,0.0,,,0.0
O=C(NCCSCc1c(F)cccc1Cl)c1ccco1,CID654321,,0.0,,,,,,,,,,0.0,,,,,
O=C1CCC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)=NN1,CID5976186,,,,,,,,,,,,,,,0.0,,
COC(=O)C1=C(C)N2C=NNC2=NC1c1ccc(Cl)cc1,CID5309517,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(CN1CCCC1=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,CID2975812,,,,,,,,,,,,,,,,,0.0
CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,CID2943824,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,0.0,0.0
CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21,CID650535,0.0,,0.0,,,,0.0,0.0,,,,,,,,0.0,0.0
CCOC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,CID2332719,,,,,,,,,,0.0,0.0,,,,,,
Cc1cccc(Nc2cc(C)c3c(=O)cccc-3[nH]2)c1C,CID15944753,,,,,,,,,,,,,,,0.0,,
COc1cccc(NC(=O)Cn2c(SCC(=O)N3CCOCC3)nc3ccccc32)c1,CID650532,,,,0.0,,,,,,,,,,,,,0.0
O=C(Cc1ccccc1)NC1CCS(=O)(=O)C1,CID3152857,,,,,,,,,0.0,,,,,,,,
COC1=c2ccoc2=C(OC)C(=O)/C1=C1/C=C(c2ccc(OC)c(OC)c2)NN1,CID5742487,,,,,,0.0,,0.0,,,,,,,,,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1,CID1136207,,,,,,,,,,,0.0,,,,,,
CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc(C)c1C,CID2263920,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)c1cc2c(s1)CSC2,CID3238147,,,,,,,,,,,,,0.0,,,,
CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,CID3238145,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,
CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,CID3238142,0.0,,,,,,,0.0,,,,,,,,,
O=C(c1cccnc1)N1c2ccccc2Sc2ccccc21,CID718425,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1cccs1,CID828649,,,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,
O=C(CC(Cc1ccccc1)c1ccco1)NC1CCCCC1,CID3532483,,,,,,,,,,,0.0,0.0,,,,,
O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,CID828646,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,,
O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1,CID1070450,0.0,,0.0,,,,,,,,,,0.0,,,,
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCC(Cc2ccccc2)CC1,CID2078659,0.0,,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0
Cc1cc(C(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c(C)n1C,CID2999386,,0.0,,,,,,,,,,,,,,,
CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(Cl)cc1,CID1456610,,,,,,0.0,,,,,0.0,,,,,,
Cc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1,CID2569660,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1,CID2835500,,,,,,,,,,,,,,,0.0,,
O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1,CID2150404,,,,,,,,,,,,,,,0.0,,
CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1,CID4887792,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1,CID2983680,,,0.0,,,,,,,,,,,,,,
COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,CID2207221,,,,0.0,,,,,,,,,0.0,,0.0,,
COc1ccc(Cc2nnc(SCc3nc(=O)c4ccccc4[nH]3)o2)cc1,CID2231467,0.0,,,,0.0,,0.0,0.0,,,0.0,,,,,0.0,0.0
Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12,CID3242744,,,,,,,,,,,,,,,,0.0,0.0
O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1,CID3242742,,,,,0.0,0.0,,,,,,,,,,,
CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N,CID2999561,,,,,,,,,,0.0,,,,,,0.0,
COc1cc2c(cc1OC)C1(NCC2)C(=O)Nc2ccccc21,CID2999560,0.0,,,,0.0,,0.0,,,0.0,,,,,,,
Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1,CID4800347,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1,CID2999566,,,,,0.0,,0.0,,,0.0,,,,,0.0,0.0,0.0
CC(C)Cn1c(O)cc(=O)nc1SCc1nnc(-c2cccs2)o1,CID2496942,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0
Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C,CID5965991,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1,CID644440,0.0,0.0,,,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,
O=S(=O)(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID644442,,,,0.0,0.0,,,,,,0.0,,,,,,
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,CID644443,,,,,0.0,,,,,0.0,,,,,,,
Cc1cc2nnc(SCc3ccccc3)n2c(N)n1,CID644445,,,,0.0,,0.0,,,0.0,0.0,0.0,,,,,,
Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cn2)nc1,CID2166281,,,,,,,,,,,,,,0.0,,,
COc1cc2nc(C3CCC3)n(NC(=O)c3ccco3)c(=O)c2cc1OC,CID1457962,,,,,,,,,,,,,,,0.0,,
O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1,CID978197,,,0.0,,,,0.0,0.0,0.0,0.0,,,,0.0,,0.0,
Cc1ccc(-c2cn3c(=S)[nH]nc3s2)cc1,CID749059,,0.0,0.0,,0.0,0.0,,,,,0.0,0.0,,,,,0.0
O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1,CID749058,,,,,,,,,0.0,,,,,,0.0,,
O=S1(=O)CCN2C(c3ccco3)=CSC2=N1,CID749052,,,,,,0.0,,,,0.0,,,0.0,,,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,CID3236901,,,0.0,,,,,,,,0.0,,,,,0.0,0.0
O=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(c2nc(-c3ccncc3)no2)CC1,CID645116,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
CCOc1cccc(NC(=O)C(Cc2cccs2)c2nn[nH]n2)c1,CID645118,,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,
CSc1nsc(SCC(=O)N2CCc3ccccc32)n1,CID934505,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccc(Cc2cnc(N)s2)o1,CID686340,,0.0,,,0.0,0.0,,,,,,,0.0,,,,
CCCCC(=O)Nc1ccc(NC(=O)c2cnccn2)cn1,CID3213164,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc2c(c1)c(=O)oc1ccccc12)N1CCCCC1,CID3237053,0.0,,,,,,0.0,,0.0,,,,,,,,
COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3ccccc31)oc1ccccc12,CID2408812,,,0.0,,,,,,,0.0,,0.0,0.0,,,,
CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1,CID914336,,,,,,,,,0.0,,,0.0,,,,,
O=C(COC(=O)c1ccncc1)NCc1ccccc1,CID2352084,,0.0,,,,,,0.0,,0.0,,,,,,,
O=C1CCCCCN1Cc1ccccc1,CID1491068,,,,,,,,,0.0,0.0,,,,,0.0,,
Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12,CID1000124,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1,CID693923,,,,,,,,,,,,,,0.0,0.0,,
CCc1nnc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)s1,CID612806,0.0,0.0,0.0,0.0,,0.0,1.0,,,0.0,,,,,,,
Cc1cc(C(=O)NCCC2=CCCCC2)no1,CID2225132,,,,,,,,0.0,,0.0,,0.0,,,,,
CC1(C)C/C(=C(/C#N)C(N)=O)CCO1,CID659659,,,,0.0,,,,,,,,0.0,,,,,
Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12,CID2335288,0.0,,,0.0,0.0,0.0,0.0,,,,,,0.0,0.0,,0.0,
O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1,CID2350210,,,,,,0.0,,,0.0,,,,,,,,
Cc1cc(NC(=O)CCC(=O)N(C2CC2)C2(C(=O)NC3CCCC3)CCC(C)CC2)no1,CID651429,,,,,,,0.0,0.0,,,,0.0,,,,,0.0
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCCCC1,CID1244669,,,,,,,,0.0,,,,,0.0,0.0,,,
CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1,CID2165979,,,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0
COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1,CID3380981,,,,,,,0.0,,,,,,,,0.0,,
O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,CID2429307,,,,,,,,,,,,,,,0.0,,
CC1=CCCC(C)(C)C1C(=O)CC(C)Nc1ccccc1,CID4371447,,,,,,0.0,,,,,,,,,,,
CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl,CID2997739,,,,,,,0.0,,,0.0,,,,,,,0.0
CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1,CID5389882,,0.0,,,,,,0.0,,,,,0.0,,,,
CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C,CID2997730,,,,,,,,0.0,0.0,,,,0.0,,,,
CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21,CID2997736,,,,,0.0,,0.0,,,,0.0,,,,,,0.0
COc1ccc(CC(=O)OCc2nnc(C3COc4ccccc4O3)o2)cc1OC,CID2997735,,,,,,,0.0,0.0,,,,,,,,,
CC/N=C1/SC(CC(=O)NC2CCCCC2)C(=O)N1CC,CID2937577,,0.0,,,0.0,,,,,,0.0,,,,0.0,,
O=C(NC(=S)N1CCCCC1)c1cccnc1,CID827107,,,,,,,,,,,0.0,,,,,,
C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C,CID2948723,,,,,,,0.0,,,0.0,0.0,,,,,0.0,0.0
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccco1,CID1006998,,,,,,,,,,0.0,,,,,,,
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1,CID2086728,,,,0.0,0.0,,,,,0.0,0.0,,,,,0.0,0.0
CC(C)CCOc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1,CID890610,,,0.0,,,,,,,,0.0,,,,,,
CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C,CID3688225,,,,0.0,0.0,0.0,,,,,,,,,,,
O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,CID3244388,,,,,,,,,,,,,,,,0.0,
O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCCC1,CID1069854,0.0,,,,0.0,,,,,,,,,,,,
Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1,CID664336,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,,,
C=CCSC1=NC(N)=C(C#N)C2(CCCCC2)C1C(N)=O,CID2906540,,,,,,,,,,0.0,,,0.0,,,,
CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,CID3240247,,,0.0,,,,,0.0,,,,,,,,0.0,
O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1,CID970098,,,,,,,,0.0,,,,0.0,,,,,
CCOC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O,CID664333,,,,,,,,,,,,,,,,,0.0
CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C,CID3000199,0.0,,,,,0.0,,0.0,,,,,,,,,
COc1ccc(C2=C(N)N(c3ccccc3)C(C)C2=O)cc1OC,CID3000194,0.0,,,0.0,,,,0.0,,,0.0,,,,,,0.0
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1CCCN1CCOCC1,CID3000190,,,0.0,,,0.0,,0.0,,,,,,,,0.0,0.0
O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1,CID3000191,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,
CCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,CID3240248,,,,,0.0,,0.0,,,,,0.0,,,,,
c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1,CID2566577,0.0,0.0,,,0.0,,,,,,,,,,,,
Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccc2c(c1)OCO2,CID2097453,,,,,,,,,,,,,0.0,,0.0,,
N#Cc1ccccc1OCC(=O)NCC1(N2CCCCC2)CCCCC1,CID2468296,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(C)N/C(=C\N(C)C)C1=O,CID2882268,,,0.0,0.0,,,,,,,0.0,0.0,0.0,,,,
C=CCNc1nc(-c2c(C)nc3sccn23)cs1,CID2902070,,,,0.0,0.0,,0.0,,,0.0,,,,,,,
S=C(Nc1cccc2ccccc12)NN1CCOCC1,CID969995,,,,,,0.0,,,,,,,,,,,
COCC(C)NC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1,CID3937438,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1,CID2939702,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,CID2999991,,,,,,,0.0,,,,,,,,,,
CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1,CID2999993,,,,0.0,0.0,,0.0,,,0.0,0.0,,0.0,,,,
Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,CID2999995,,0.0,,,,,0.0,0.0,0.0,,,,,0.0,0.0,0.0,
O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3,CID2999996,,,,0.0,,,,,,,,,,,,,
C=C(C)C1CC=C(C)/C(=N/NC(=O)c2cccc(C)c2)C1,CID5337572,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1-c1noc(C23CC4CC(CC(C4)C2)C3)n1,CID2960817,,,,,,0.0,,,0.0,,,,,0.0,,,
O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID2960819,,,,,,,,,,,,,,0.0,,,
CCN1CCN(CNC(=O)c2cnccn2)CC1,CID1233967,,0.0,,0.0,,,0.0,0.0,0.0,,,,0.0,,0.0,,
CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,CID2883135,0.0,,,,,,,0.0,,,,,,,,,0.0
c1cc(C2CCCCC2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,CID3236599,,,,0.0,,,,,,,0.0,,,,,,
Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,CID3236593,0.0,0.0,,,,,,,,0.0,0.0,,0.0,,,,0.0
O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCc2ccccc2C1,CID3236597,,,0.0,,,,0.0,,,,,,,,,,
O=C(c1ccc(=O)[nH]c1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,CID3236595,,,0.0,,,,,,,,0.0,,0.0,,,,0.0
CCc1cc(C(=O)OC)c(NC(=O)CC2NCCNC2=O)s1,CID2956353,,,,,,,,,,0.0,,,,,,,
O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1,CID1482641,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1,CID2244013,,,,,,,,,0.0,0.0,,,,0.0,0.0,,
CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,CID4118651,,,,,,,,,,,,,,0.0,,,
CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1,CID3244542,0.0,0.0,0.0,,,,0.0,,,,,,,,0.0,,
Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1,CID3244544,0.0,,,,,,,,,,,,,,,0.0,
N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O,CID2765658,,,,,,,,,,,,,,,0.0,,
CCN(CCCNC(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,CID3244549,,,,,,0.0,,,,,,,,0.0,,,0.0
CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)Cc1ccccc1,CID3244548,,,,,0.0,,,,,,,,0.0,,,0.0,
O=N/C=C1/C=CC(C(=O)NCc2ccccn2)=CN1,CID5771441,,,,,,0.0,0.0,,,,,,,,,,
Cc1ccc2nc(C)c3c(c2c1)COC3,CID1234208,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3nonc3c12,CID1352587,0.0,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)n2c(n1)OC(CO)C2,CID2999013,,,0.0,,,,,,,,,,,,,,
CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc2ccccc2s1,CID2469988,,,,,,,,,,,,,,0.0,0.0,,
Cc1occc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,CID2970668,,,,0.0,,,,,,,,,0.0,,,,
Cc1cc(C(=O)NC(C)c2ccncc2)no1,CID2970666,,0.0,,0.0,,,0.0,,0.0,,,,0.0,,,,0.0
COc1cccc(NC(=O)CSc2nc(=O)c3oc4ccccc4c3[nH]2)c1,CID2141294,,,,,,,,,,,,,,0.0,,,
CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O,CID1097634,,,,,,,,,,0.0,,,0.0,,,,
CCOC(=O)C1CCCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)C1,CID5307896,0.0,,,,,0.0,,,,,0.0,,,,,,
O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccccn2)CC1,CID4134746,,,,,,,,,,,,,,,0.0,,
CC1(C)CN(c2ccc(C(=O)c3ccccc3)cc2)C1=O,CID1486811,,,,,,,,,,,,,,,0.0,,
Nc1nc2nccc(-c3ccco3)n2n1,CID2764124,,,,,,,,,,,,,,0.0,,,
CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=O,CID2295058,,,,,,,,,,,,,,,0.0,,
O/N=C(/Cc1ccccn1)c1ccccc1,CID2834207,,,0.0,,,,0.0,,,0.0,,,,,,0.0,
CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,CID4638073,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,CID659457,,,,,,,,,,,0.0,,,,,,
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC1CCCCC1,CID2117005,,,,,0.0,,,,0.0,0.0,0.0,,0.0,0.0,,,
Cc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12,CID962641,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1,CID655013,,0.0,,0.0,0.0,0.0,,,,,,,0.0,0.0,0.0,,
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccnc1,CID1250308,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1,CID1261272,0.0,0.0,,,,,,,0.0,,0.0,0.0,0.0,,0.0,,
O=C(Cc1ccc(Cl)cc1)Oc1cccc2cccnc12,CID805381,,,,,,,,,,,,,,,0.0,,
O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NC1CCCCC1,CID655017,,,,,0.0,,0.0,,,,0.0,,,,0.0,,
Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,CID2122224,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,,0.0,0.0
CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C,CID4882507,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC1CCCCC1,CID2967050,0.0,,0.0,,0.0,,,,,0.0,,,,,,0.0,
CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1,CID1390784,,,,,,,,,,,,,,,0.0,,
CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1,CID2550657,,,,,,,,,,,,,,0.0,,,
O=C1C=CC=C/C1=C1\NNC2=C1C(c1ccc(F)cc1)N(CC1CCCO1)C2=O,CID5390089,,,,,,,0.0,,,,,,,,,,
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)n(C)c1=O,CID3913202,,,,,,,,,,,,,,0.0,,,
Oc1cccc(/C=N/Cc2ccccc2)c1,CID792390,,,,,,,,,0.0,0.0,0.0,,,,,,
CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)NN2)C=C1,CID5390083,,,,,,,,,,,,,,,,,0.0
Cn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O,CID665179,,,,,,,,0.0,0.0,,,,,,,,
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C,CID665178,,0.0,0.0,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC2(O)CCCCC2C1,CID665175,,,,,,,,,,,0.0,,,,,,
COc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,CID16191698,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1,CID16191696,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1,CID16187661,,,,,,,,,,,,,,0.0,,,
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,CID5510,,,0.0,,,,,,,,,,,,,,
O=c1nc(CN2CCc3ccccc3C2)[nH]c2ccccc12,CID751828,,,,0.0,,,,,,,,,,,,0.0,
CC1(C)Cc2c(c(-c3ccccc3)nc3[nH][nH]c(=O)c23)CO1,CID660279,,,,0.0,,,,,0.0,,,,,,,,
O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2SC1N1CCOCC1,CID3241029,,,,,,,,,,,,,,,,0.0,0.0
CCOc1cccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)c1,CID660274,,,,,0.0,,0.0,,,,0.0,,,,,,
CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nc(C)cc1C,CID660276,,0.0,,,,,,,,,,,,,,,
Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1,CID660271,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,0.0,,,,0.0
Cc1c(OCC(=O)OCc2ccccc2)ccc2c3c(c(=O)oc12)CCC3,CID1183741,,,,,,0.0,,,,,,,,,,,
CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,CID11957722,,,,,,,,0.0,,,,,,,,,
COc1cc2c(cc1NC(=O)c1ccco1)CCCC2,CID1122279,,,,,,,,,0.0,0.0,0.0,,0.0,,,0.0,0.0
COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1,CID2850045,,,,,,,,,,,,0.0,,,,,
Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1,CID646912,0.0,,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,CID5341256,,,,,,0.0,,,,,,,,,,,
O=C(NCc1cccs1)C1CCN(c2nccs2)CC1,CID646919,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,
S=C(NCc1ccccn1)Nc1cccc2ccccc12,CID886418,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1,CID855907,,,,,,,,,,,,,,0.0,,,
Cc1cccc(C)c1OCCOCCN1CCN(C)CC1,CID2269434,,,,,0.0,,,,,0.0,,,0.0,,,,0.0
COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,CID652229,0.0,,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,,,,
O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,CID652228,,,,,,,,0.0,,,,,,,,,
O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1,CID619665,,,,,,,,,,,,,,0.0,0.0,,
CC1=CCC(COC(=O)Nc2ccccc2)CC1,CID652223,,,0.0,,,,,,0.0,,,,,,,0.0,0.0
OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,CID2881968,0.0,0.0,,0.0,,,0.0,,,0.0,,0.0,0.0,,,0.0,
CC1=C(C)CC2C(=O)N(c3cccc4ccccc34)C(=O)C2C1,CID4989025,,,,,,,,,,,,,,,,0.0,
COc1ccc(/C=N/OCC(=O)Nn2c(C)nc3ccccc3c2=O)cc1,CID1554982,,,,,,,,,,,,,,,0.0,,
O=C(CCn1c(=O)oc2ccccc21)NCc1cccs1,CID767665,,,,,0.0,,,0.0,,,,,,,,,
O=C(CCn1c(=O)oc2ccccc21)NCCN1CCOCC1,CID767662,,0.0,,,,,,,0.0,,,,0.0,,,,
O=C(CCC(=O)c1cccs1)NCc1ccncc1,CID2539235,,,,,,,,,,,,,,,0.0,,
COC(=O)CC1SCCNC1=O,CID661108,,,,,,,,,,,,0.0,,,,,
O=C(NC1CCS(=O)(=O)C1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2,CID661109,,,,,,,0.0,,,,,,,,,,
Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)o1,CID661100,,0.0,,0.0,,,,,0.0,,,,,,,,
CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1,CID360218,,,,,,,,,,,,,,0.0,,,
CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1,CID5308604,,,,,,,,0.0,,,,,,,,0.0,
COC(=O)c1sc(NC(=O)COc2cccc3ccccc23)nc1C,CID1317019,,,,,,0.0,,,0.0,,,,,,0.0,,
Cc1cc(C)n(-c2ccc(OCC(=O)O)nn2)n1,CID655798,,,0.0,,,,,,,,,,,,,,0.0
O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O,CID3243524,,0.0,0.0,,,,,0.0,,,,,,,,,
Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21,CID655791,,,0.0,,,,,,,0.0,,0.0,,,,,
Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2ncnc2n1,CID5771238,,,,,,0.0,,,,,,,0.0,,,,
COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1,CID1477464,,,,,,,,,,,,0.0,,,,,
COc1ccccc1CN1C(=S)SC(C)(C)C1NO,CID658677,,,0.0,,0.0,,,,,,0.0,,0.0,,,,
COC(=O)c1ccc(Cn2nnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1,CID658674,,,,,,,,,,0.0,,,,,,,0.0
c1ccn2c(SCc3ccc4c(c3)OCO4)nnc2c1,CID727692,,0.0,0.0,,,,0.0,,,0.0,,0.0,0.0,,0.0,0.0,0.0
O=C(Nc1ccc(NC(=O)c2ccccc2)nc1)c1ccncc1,CID1449493,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1,CID1879980,,,,,,,,,,,,,,0.0,,,
Cc1cccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)n1,CID902136,,,,,,,,,,,,,,0.0,,,
CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1,CID1245900,,,,,0.0,,,,0.0,,0.0,,,0.0,,,
Cc1cc(=O)nc(N2CCCC2)[nH]1,CID697270,,,,,,,,,0.0,0.0,,0.0,,,,,
CCc1nccn1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12,CID1289753,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccon1)c1cc2c(s1)CCCC2,CID1247043,,,,,0.0,,,,,0.0,,,,,,0.0,0.0
O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,CID15945043,,,,,,,,,,,,,,,0.0,,
O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cc2ccccc2o1,CID1890266,,,,,,,,,,0.0,0.0,,,0.0,,,
Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C,CID2105329,,,,,,,,,,,,,,,0.0,,
O=C(Cc1cccc2ccccc12)NNC(=O)c1cccs1,CID809196,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(C)nc(SCc2nc3nc(C)cc(C)n3c2Br)n1,CID1548111,,,,,,,,,0.0,,,,,,,,
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)c1C,CID6053437,,,,,,0.0,,,,,,,,,,,
COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)c1,CID2965447,,,,,,,,,,,,,,,0.0,,
c1ccc2c(c1)OCC(c1csc3ncnc(N4CCOCC4)c13)O2,CID2912676,0.0,0.0,,,0.0,,0.0,,,0.0,,0.0,0.0,,,,0.0
COc1ccc(OC)c(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)c1,CID2956645,,,,0.0,0.0,,,0.0,,,,,,,,,
Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1,CID2979259,,,,,,,,,,,,,,0.0,,,
O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,CID2979250,0.0,0.0,,,,,0.0,,,,,,,,,0.0,0.0
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccccc2O)nc1C,CID2416888,,,,,,,,,,,,,,,0.0,,
O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F,CID2114208,,,,,0.0,,0.0,,,,,,,,,,0.0
O=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1,CID604704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,0.0,
Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)c(=O)n1,CID2854484,,,,,,0.0,,,0.0,,,,,,,,
Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,CID657552,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21,CID657553,,0.0,,,,,,,,,,0.0,0.0,,,,0.0
O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,CID3243339,,,,0.0,,,,,,,,,,,,,0.0
Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1,CID2555366,,,,,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0
CN1CCC(=NNC(=O)C(=O)Nc2ccccc2)CC1,CID2854488,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1,CID1310757,,,,,,,,,,,,0.0,,,,,
O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12,CID2482341,,,0.0,,,,0.0,,0.0,,,,,,,,
Cn1nnnc1SCC(=O)NC(=O)Cc1ccccc1,CID2090427,,0.0,,0.0,,,,0.0,,,,0.0,,,,,
CN1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,CID2998597,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,0.0
COc1ccc(C(CNC(=O)c2cc(C)oc2C)N2CCOCC2)cc1,CID2998590,,,0.0,,,,,,0.0,,,0.0,0.0,,,,
O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c1cccnc1,CID725463,,,,,,,,,,,,,,0.0,0.0,,
Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,CID2571481,0.0,0.0,0.0,,0.0,,,,0.0,,,,,0.0,,,
Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)C1CCCCC1,CID4571287,,,,,,,,,,0.0,0.0,,,,,,
COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,CID647277,0.0,0.0,,,,,,,0.0,0.0,,,,,,,
Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1,CID1511418,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nnc(-c2ccco2)s1)C1CCCCC1,CID647275,0.0,0.0,,0.0,0.0,,0.0,,,,0.0,,,,,0.0,0.0
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1,CID647278,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1,CID1511410,0.0,0.0,0.0,0.0,,,,0.0,,0.0,0.0,,,,,,0.0
CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,CID4406525,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1)c1nc2ccccc2s1,CID900706,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccccc1)c1nc2ccccc2s1,CID900707,,,,,,,,,,,,,,,0.0,,
COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(C)c2cc1Br,CID664175,,,,,,,0.0,,,,,,,,,0.0,0.0
O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1,CID5036574,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCc1ccco1,CID7191386,,,,,,,,,,,,,,0.0,,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1,CID3242061,,,,,0.0,,,,,,,,,,,,
CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C,CID2999087,,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,0.0,
O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2cn[nH]c2c1,CID3236208,,,,,,,,,,,,,,,,0.0,
CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,CID3237153,,0.0,,,,,,0.0,,,,0.0,,,,,
O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,CID2906262,,,,,,0.0,,,,,,,,,,,
CCC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1nnc(C)s1,CID2890507,,,,,,0.0,,,,,,,,,,,
Cc1cc(=O)oc2cc(OCC(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)ccc12,CID5521841,,,,,,,,,,,,,,0.0,,,
COc1cc2c(cc1OC)C(c1cccnc1)CC(=O)N2,CID2996925,,0.0,,0.0,,,0.0,,,0.0,,0.0,0.0,,,,0.0
Cc1cc(C)n(CC(O)COc2ccc(OCC(O)Cn3nc(C)cc3C)cc2)n1,CID3103108,,,,,,,,,,,0.0,,,,,,
O=C(CS(=O)(=O)Cc1ccccc1)Nc1cccnc1,CID901250,,0.0,,0.0,,,,0.0,0.0,,,,,,,,0.0
CC(C)CCN1CCN(CC#Cc2ccccc2)CC1CCO,CID16192002,,,,,,,,,,,,,,,0.0,,
COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1OC,CID16192005,,,,,,,,,,,,,,,0.0,,
CC(C)CN1CCN(Cc2nc3ccccc3s2)CC1CCO,CID16192004,,,,,,,,,,,,,,0.0,,,
COC(=O)CCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,CID16189561,,,,,,,,,,,,,,,0.0,,
O=c1[nH]c(/C=C\c2cccs2)nc(O)c1[N+](=O)[O-],CID5769435,,,,,,,,,,,,,,0.0,,,
CSc1nsc(/C=C/Nc2ccc(C)cc2)c1C#N,CID5524310,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O,CID1271299,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)[nH]c2=O)cc1,CID3576264,,,,,,0.0,,,,,,,,,,,
O=C(N/N=C/c1ccc(Cl)s1)c1ccc(Cn2cccn2)o1,CID1223811,,,,,,,,,,,,,,,0.0,,
O=C(CCC1CCCCC1)NC1=NCCS1,CID746422,,,,,,,,,,,,,,,0.0,,
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1Cl,CID872858,,,,,,,,,,,,,,0.0,,,
O/N=C1\CCCSc2ccccc21,CID746425,,,,,0.0,0.0,,,,,,,,,,,
CN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,CID2434365,,,,,,,,,,,,,,0.0,,,
O=C1C=C(OCc2ccccc2)CN1,CID2724741,,,0.0,,,0.0,,0.0,,,,,0.0,,0.0,,
O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1,CID3134270,,,,,,,,,,,,0.0,,,,,
CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12,CID3244033,,,,,0.0,,,,,,0.0,,,,,,
O=C(NCc1ccco1)c1cccc2c1C(=O)N(C1CCCCC1)C2,CID3244035,0.0,,,,,,,0.0,,,,,,,,,
Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccccc1,CID3244034,,,,,0.0,,,,,,,,,,,,
Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12,CID3244037,,,,,,,,0.0,,,,,,,,0.0,0.0
COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1,CID3244036,,,0.0,,,,,,,,,,,,,,0.0
CCOC(=O)N1CCN(c2c(NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c2=O)CC1,CID5307874,,,0.0,,,,0.0,0.0,,,,,0.0,,,,
CN(CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)Cc1ccccc1,CID5307870,,0.0,,0.0,,,0.0,0.0,,0.0,,,,,,0.0,
O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2,CID2834991,,,,,0.0,,0.0,0.0,,,,,,,,,
Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1,CID2998686,,,,,,,,,0.0,,,,,,,,
COc1cc2c(cc1NC(=O)COC(=O)c1ccccc1)oc1ccccc12,CID2642093,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1,CID2228176,,,,,,,,,,,,0.0,,,,,
CSC1=NCCN1C(=O)c1cccs1,CID4379738,,,,0.0,,,,,,,,,,,,,
CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21,CID1208004,,,,,,,,,,,,0.0,,,,,
O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,CID1251341,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1,CID5609894,,,,,,0.0,,,,,,,,,,,
COc1cc(C(=O)NCCC(=O)NCCN2CCCCCC2)cc(OC)c1OC,CID3242842,0.0,,,,,,,0.0,,,,,,,,,
Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,CID3242843,,,,,,0.0,,0.0,,,,,,,,,
CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O,CID974074,,,0.0,,,,,,,,,,,,,,
c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2,CID3242847,,0.0,,,,,,,,,,,,,,,0.0
CNc1c(/N=C/c2cccnc2)c(=O)n(C)c(=O)n1C,CID822167,,,,,,,,,,,,,,,0.0,,
O=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21,CID3129754,,,,,0.0,,0.0,0.0,,,,,0.0,,,,
O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID2328743,,,,,,,,,,,,0.0,,,,,
O=C1CN(C(=O)COC(=O)CCCOc2ccccc2)c2ccccc2N1,CID2540712,,,,,,,,,,,,,,,0.0,,
O=C(CCNC(=O)c1ccccc1)Nc1cccnc1,CID2570943,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,CID756294,,0.0,,0.0,,0.0,,0.0,,,,,,,,,
O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12,CID5669691,,,,,,0.0,,,,,,,,,,,
c1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1,CID782202,,,,,,0.0,,,,,,,,,,,
O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2,CID4173597,,,,,,,,,,,,,,,0.0,,
CC1CCC(C(C)C)C(OC(=O)CSc2nccc(=O)[nH]2)C1,CID4173595,,,,,,0.0,,,,,,,,,,,
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1,CID5349294,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,CID2127802,,,0.0,0.0,,,,0.0,,,,,,,,,
CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2c1,CID1504192,,0.0,,,0.0,,,,0.0,0.0,0.0,,,,,0.0,
CC1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)COc1ccccc1)C2c1ccco1,CID666131,,,,0.0,0.0,,,0.0,0.0,,,0.0,,,,,
O=C(COc1ccccc1)N(Cc1cc2ccccc2[nH]c1=O)CC1CCCO1,CID666137,,0.0,0.0,,0.0,,0.0,,0.0,0.0,,,,,0.0,,
O=C(COC(=O)CC1CCCC1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O,CID4193163,,,,,,0.0,,,,,,,,,,,
O=C(Nn1cnnc1)c1ccc(Br)s1,CID845132,,,,,,,,,,,,,,0.0,,,
COc1ccccc1NC(=O)C1=C(C)N=C2N=C(c3cccs3)NN2C1c1cccnc1,CID5308696,,,,,,,,,,,,,,,,0.0,
COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC,CID5353927,,,,0.0,,,,,,,0.0,,,,,,
O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCCC1,CID2935872,,,,,,0.0,,,,,,,,0.0,,,
COc1ccc(CN(C(=O)c2ccco2)C2CC(C)N(C)CC2C)cc1,CID662167,,,,,,,,,,,0.0,,,,,,
c1ccc(-n2c(Cc3cccnc3)nc3cnccc32)cc1,CID662166,,,,,,,0.0,0.0,,,,,,,,,
CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO,CID662165,,,,0.0,,,,,,,0.0,,,,,,
COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1,CID646332,,,,,,0.0,,,,,,0.0,,,0.0,,
Nc1n[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,CID662169,,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,,,0.0,0.0
CN1CCC(=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1,CID4392156,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2,CID2958036,,,,,,,,,0.0,,,,,,,,
CCOC(=O)c1cc(CC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,CID2876601,,,,,,,,,,,,0.0,,,,,
N/C(=N\OC(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1,CID2841783,,,,,,0.0,,,,,,,,,,,
CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccccc12,CID4891389,,,,,,,,,,,,0.0,,,,,
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,CID3559,0.0,,,0.0,,,,,,,,,,,,,0.0
COC1=CC(=O)O/C1=C\Nc1ccc(C(F)(F)F)cc1,CID5707376,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1,CID1446476,,,,,,,,,,,0.0,,,,,,
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S,CID1309875,,,,,,,,,,,,,,0.0,,,
O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12,CID559927,,,,,0.0,0.0,,,,,,,0.0,,,,
Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1,CID2242362,,,0.0,,,,,0.0,,,,0.0,0.0,,,0.0,0.0
O=C(c1ccccc1)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1,CID2898081,,,,,,,,,,,,,,,0.0,,
CCN1C(=O)C(C(=O)c2ccccc2)SC1=S,CID2853709,,,,,,,,,,,,,,0.0,0.0,,
CC1(C)NC(=O)N(CNc2cc(Cl)ccc2Cl)C1=O,CID646337,0.0,,,,,,,,,,,,,,,,
c1ccc(CO/N=C(/c2ccc(C3CC3)nc2)C2CC2)cc1,CID2768477,,,,,,,,,,,,,,,0.0,,
COC1=CC(Br)=C/C(=C2\Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)N2C)C1=O,CID5742493,,,,,,,0.0,,,,,,,0.0,,,
Cc1ccccc1COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,CID5389707,,,0.0,,,,,,,,,,,,,,
Cc1c(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,CID54713,,,,,,0.0,,,,,,,,,,,
O=C(CCc1n[nH]c(=O)[nH]c1=O)N1CCCCC1,CID4103757,,0.0,,,,,,0.0,,,,,,,,,
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1,CID2798860,0.0,0.0,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,
CCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1cc(C)on1,CID2916405,,,,,,,,,0.0,,,,,0.0,,,
Cc1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)no1,CID3243481,,,0.0,,,,,0.0,,,,,,,,,
Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cn1,CID4164523,,,,,,,,,,,,,,0.0,,,
Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nn1CC(=O)NCc1ccco1,CID1251126,0.0,0.0,,0.0,0.0,,,,,,,,,,,,0.0
Cc1cc(NC(=O)Cc2cccs2)nn1CC(=O)NCc1ccco1,CID1251125,,,,,0.0,,,0.0,,,0.0,,,,,,
CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O,CID2215889,,0.0,,0.0,0.0,,,,,0.0,,,0.0,0.0,,,0.0
Cc1nc2ccccn2c1-c1nnco1,CID2999172,,,0.0,0.0,,,0.0,0.0,,,,0.0,,,,,
Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1,CID1468316,,,,,,,,,,,,,,0.0,,,
O=c1cc(NCc2ccco2)c2ccccc2o1,CID804599,,,,,,,,,,0.0,0.0,,0.0,,,0.0,
Cc1cc(C(=O)NCCCn2ccnc2)cs1,CID2971216,,,,,,,,0.0,,0.0,,,0.0,,,,
O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,CID2490994,,,,,,,,,,,,0.0,,0.0,,,
O=C(O)CSC1=NCCN1,CID314325,,0.0,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)n1,CID1101317,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1OC(=O)N1CCCCC1)N1CCCCC1,CID807487,0.0,,0.0,0.0,,,,,,,,0.0,,,,,
O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2,CID3238105,,0.0,,,,,,,,,,,0.0,,,,
Cn1c(CN2CCOCC2)nnc1SCC(=O)NCCc1ccccc1,CID649548,,,,0.0,,,,,,0.0,,,0.0,,,,
O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1,CID649549,,,,,0.0,,,,,,,,,,0.0,,
Oc1cccc2ccc(Nc3ccccn3)nc12,CID1380879,,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,
Cc1nnc(Nc2ccc3c(c2)ncn3C)c2ccccc12,CID649543,,,,,,,,0.0,,,,0.0,,,,0.0,
COc1ccc(-c2ccc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1OC,CID649546,,,,,,,,,,,,,,,,0.0,0.0
O=C(CSc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)CC1,CID1489055,,,,,,0.0,,,,,,,,0.0,0.0,,
O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,CID2361837,,,,,,,,,,,,,,0.0,,,
O=c1nc(-c2ccccc2Cl)[nH]c2c1sc(=S)n2-c1ccccc1,CID1510211,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(S(=O)(=O)n2cc(/C=C3\SC(N)=NC3=O)c3ccccc32)cc1,CID1257993,,,,,,0.0,,,,,,,,,,,
Cc1cc(-c2ccccc2C(=O)NCc2ccccc2)on1,CID1257994,,,,,0.0,,0.0,,,,,0.0,,,,,
O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccn1,CID2992453,,,,,,,,,,,,,,0.0,,,
O=C(CCS(=O)(=O)c1cccs1)NC1CCCCCC1,CID3239248,,,,,,0.0,,,,,,,,,,,
O=C(c1ccco1)N1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1,CID3239241,,,0.0,,0.0,,,,,,0.0,,,,,,
Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1,CID3239246,0.0,,,0.0,,,,,,,0.0,,,0.0,,,
O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccccc1,CID2230147,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl,CID2230146,,,,,,,,,,,,0.0,,0.0,,,
COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C,CID1247236,0.0,,0.0,,0.0,,,,,0.0,1.0,,,,,,
O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1CCCO1,CID651275,,,,0.0,,,0.0,,,,,,,,0.0,,
O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1,CID651279,,,,,,0.0,,,0.0,0.0,,,,,,,0.0
O=C(NCc1cn2ccsc2n1)c1cccs1,CID5310058,,,,,,,,,,,0.0,,,,,,0.0
Cc1nc(N2CCOCC2)nc2c1CCCC2,CID1484754,,,,,,,,,,,,0.0,,,0.0,,
O=C(NC1CC2CCCC(C1)N2C1CC1)NC12CC3CC(CC(C3)C1)C2,CID646893,,,,,,,,0.0,,,,,,,,,0.0
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CID3488,0.0,,,,0.0,,,,0.0,,,,0.0,,,,0.0
c1ccc2[nH]c(Cn3cncn3)nc2c1,CID1475747,,,,,,,,,,,,,,0.0,,,
COc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1,CID9540773,,,,,,0.0,,,,,,,,,,,
Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3235959,,,,,0.0,,,,,0.0,0.0,,0.0,,,,0.0
COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1,CID372639,,,,,,,,,0.0,,,,,0.0,,,
O=C(CSc1ncccn1)N1CCc2ccccc2C1,CID1862431,,,,,,,,,,,,,,,0.0,,
COCc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1,CID847030,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CID659461,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,,,0.0
CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1,CID659463,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,,,
Cn1c(N)c(C#N)c2c(c1=S)CSC(C)(C)C2,CID658732,,,,0.0,,,,,,,,,,,,,
Cc1ccc2[nH]c3c(N4CCCCCC4)ncnc3c2c1,CID658731,,0.0,,,,,,,,,,,,,,,
Cn1c(=O)c2c(nc(Br)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,CID658730,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0,
O=C(CSC1=NN/C(=C2/C=Nc3ccccc32)O1)N(Cc1ccccc1)c1ccc(F)cc1,CID5770847,1.0,,,,,,0.0,,,,,,,,,,
O=C(Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1,CID650106,0.0,,,,,,,0.0,,0.0,,,,,,,
CC1(C)Cc2ccccc2-c2nnc(-c3cccnc3)n21,CID650101,,0.0,0.0,,,,,0.0,,,,,0.0,,,,
O=C(CCSCCC(=O)NCc1cccs1)NCc1cccs1,CID2169342,,,,,0.0,,0.0,,0.0,,0.0,,,,,,
Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1,CID4273494,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1cccs1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1,CID2998617,,,,,0.0,,,,,,0.0,,0.0,,,,
O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCOCC1)OCO3,CID3237693,,0.0,,,,,,,0.0,,,,,,,0.0,
Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,CID4838036,,,,,,,,,,,,,,,0.0,,
O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,CID4592832,,,,,,,,,,,,,,0.0,,,
Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1,CID2561884,,,,,,,,,,,,,,,0.0,,
Cc1cc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2cc1C,CID3221628,,,,,,,,,,,,,,0.0,,,
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3)cc2)no1,CID2417477,,,,,,,,,,,,,,0.0,,,
COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1,CID3112927,,,,,,0.0,,,,,,0.0,,,,,
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)OC1CCCCC1,CID653088,0.0,,0.0,,0.0,,,,0.0,,,,0.0,,,,0.0
CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1,CID653089,0.0,,,,,,,,,,,,,,,,
Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1,CID3235686,,0.0,,,,,0.0,,,,0.0,,,,,,
CCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2ccccc21,CID3235684,,,,,,,,,0.0,,,,,,,0.0,
O=C(NCc1ccccc1)NC1(C(=O)N2CCCC2)CCCCC1,CID647179,0.0,,,,,,,,,,,0.0,,,,,
Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,CID3235680,0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,0.0,
O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O,CID3235681,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,,,0.0
CCn1c2ccccc2c2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)ccc21,CID647178,,,0.0,,,0.0,,0.0,0.0,,,,,,,,
O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,CID1304440,,,,,,0.0,,,0.0,0.0,,,,,0.0,,
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)n1,CID5347924,,,,,,0.0,,,,,,,,,,,
Cc1cccc(C)c1Nc1nnc(SCC(=O)C(C#N)=C2Nc3ccccc3N2)s1,CID5682988,,,,,,,,,,,,,,0.0,,,
O=C(NN/C=C1\C=Nc2ccccc21)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1,CID5765137,,,,,,,,,,,,0.0,,,,,
CC(=O)NC12CC3CCC(CC(C3)C1)C2,CID539576,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nc2ccccc2o1)NCCOc1ccccc1,CID555537,0.0,,,0.0,,,,,,,0.0,0.0,,,,,0.0
Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc2ccccc2)cc1,CID653087,,,,0.0,0.0,,,,,,0.0,,,0.0,0.0,,
CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21,CID1552017,0.0,,,,,0.0,0.0,,,0.0,0.0,,,0.0,0.0,0.0,
CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(Cl)cc1,CID4909789,,,,,,,,,,,,,,,0.0,,
CCOC(=O)/C=C1\SCC(=O)N1Cc1ccc(Br)cc1,CID2695306,0.0,,,,,,,,0.0,,,,,,,,0.0
O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccco1,CID5309930,,,,,,0.0,,,,,,,,,,,
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,CID5309931,,,,,,,,,,,,0.0,,,,,
CCN(CCNC(=O)Cn1c(=O)sc2ccccc21)c1ccccc1,CID5309935,,,,,,0.0,,0.0,,,,,,,,,
CC1CCCCN1CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,CID5309938,,,,0.0,,,,,,,,,,,,,
Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br,CID2938425,0.0,,,,,,0.0,,,,0.0,,,,,0.0,
CCC1(CC)NC(=O)N(CC(=O)OCn2nnc3ccccc3c2=O)C1=O,CID2487241,,,,,,,,0.0,,,,,0.0,,,,
N#Cc1nc(Cc2cccc3ccccc23)oc1NCCN1CCCCC1,CID663422,0.0,,0.0,0.0,,,,,,,,0.0,0.0,,,,0.0
Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1,CID646068,,,,,,,,,,,,,0.0,,,,0.0
Cc1ccc(NC(=O)CS(=O)CC(=O)NCCCN(C)c2ccccc2)cc1,CID646069,,,,,,,,0.0,,,,,,0.0,,,
NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1,CID2385410,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2,CID2435626,,,,,,,,,,,,,,0.0,,,
Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,CID6404530,,,,,,0.0,,,,,,,,,,,
CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1,CID847858,,,,0.0,,,,,,,0.0,,,,,,0.0
Cc1cc(NC(=O)c2ccc3nc(C)sc3c2)no1,CID2319352,0.0,0.0,,0.0,,,0.0,,,,,,,,,0.0,0.0
O=C(Nc1cccc(N2CCOCC2)c1)c1cccs1,CID847853,,0.0,,,0.0,,,0.0,,,,,,,,,
COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1,CID5310275,,,,,,,,0.0,,,,,,,,,
Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)no1,CID1293666,,,,,,,,0.0,,,,0.0,,,,,
CCn1nnnc1SCC(=O)NC1CCCC1,CID1452223,,,,,,0.0,,,,0.0,,0.0,,0.0,,,
c1ccc2c(c1)Cn1nnnc1-2,CID657450,,,,,,,0.0,,,,,,,,,,
COCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1,CID2953401,,,,0.0,,,0.0,,0.0,,0.0,,0.0,,,0.0,
Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,CID659851,,,,,,,,0.0,,0.0,,,,,,0.0,
O=C1OC(Nc2nccs2)c2ccccc21,CID659850,,0.0,0.0,,0.0,,0.0,,,,,,0.0,,,,
Cc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2ccccc2)n1,CID659852,,,,0.0,,,,,,,,,0.0,,,,0.0
Cc1cc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)no1,CID2571528,,,,,,,,,,,,,,,,,0.0
Cn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1,CID650950,0.0,,0.0,,,,0.0,0.0,,,,,,,,,0.0
CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,CID2919065,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,0.0,
O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)o1,CID4154351,,,,,,,,,,,,,,0.0,,,
Cn1c2ccccc2c2c(C(=O)O)cn(C3CCCC3)c(=O)c21,CID5307664,,,,,,0.0,,0.0,,,,,0.0,,,,
O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,CID3245629,0.0,,,,,,0.0,,,,,,,,,,
O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1,CID2110790,0.0,,,,,,0.0,,,,,,,,,,
Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,CID2587357,,0.0,,,0.0,,,,,,,,0.0,,,,
CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],CID1305146,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,CID2111262,,,,,,,,,,,,0.0,,,,,
O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(C2=COCCO2)o1,CID4594660,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n2nc(CC(=O)NC3CCCCCC3)nc2n1,CID3242709,,0.0,0.0,,,0.0,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC3CSC3)c2)cc1,CID1338525,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)c1,CID5348860,,,,,,0.0,,,,,,,,,,,
NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1,CID725160,,,,,,,,,,,0.0,,,0.0,,,
CCc1n[nH]c(=S)n1/N=C/c1ccc2c(c1)OCO2,CID2423190,,,,,,,,,,,0.0,,,,0.0,,
Cc1ccc(S(=O)(=O)CNC(=S)c2ccc3ccccc3c2)cc1,CID1006357,,,,,,,,,,,,0.0,,0.0,0.0,,
O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccco1,CID2192440,,,,,,,,,0.0,,,,,0.0,,,
Cc1ccc2c(c1)N(CCCC(=O)NCc1cccnc1)C(=O)CO2,CID4617012,,0.0,0.0,,0.0,,,,,,,,0.0,,,,
Cc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1,CID5070403,,,,,,,,,,,,0.0,,,,,
O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1,CID2112794,,,,,0.0,0.0,,,,,,,0.0,0.0,0.0,,
O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1,CID10546192,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2331868,,,,,,,,,,0.0,,,,,,,
O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,CID2329112,0.0,,,,,,0.0,,0.0,,,0.0,0.0,,,,0.0
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccco1,CID724212,0.0,,,,,,,0.0,,,,0.0,,,,,
CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1,CID1219220,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(Cc2nc(C3CC3)no2)CC1,CID16191422,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C,CID2386516,,,,,,,,,0.0,,,,,0.0,,,
CCn1c(SCC(=O)n2nc(C)cc2C)nnc1-c1ccc2c(c1)OCO2,CID1538756,,,,,0.0,,,,,,,0.0,,,,0.0,
CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,CID5307933,,,,0.0,,,,,,,,,,,,,
O=C(Cn1c(=O)sc2ccccc21)NCc1ccccn1,CID5307934,0.0,0.0,,,,,,,,,,,0.0,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCCCC1)C2,CID5307936,,,,,,,,0.0,,,,,0.0,,,,
O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl,CID2163124,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/N=C(/c2cccs2)N2CCOCC2)cc1,CID645571,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,,
O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1,CID645579,0.0,,,,,,,,,0.0,,,0.0,,,,
Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCc5ccccc54)CC3)sc2n1,CID3240745,0.0,,,,,,,,,,,,,,,0.0,
Cc1nc2c(C(=O)NCCC3=CCCCC3)c[nH]n2c(=O)c1Cl,CID3240744,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1ocnc1C(=O)Nc1ccc(Cl)cc1,CID3240740,0.0,0.0,0.0,,,0.0,,,,0.0,,,,,,,0.0
O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,CID3235875,,,,,,,,0.0,,,,,,,,,
O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)N1CCC2(CC1)OCCO2,CID3235871,,,,,,,0.0,,,0.0,,,0.0,,,0.0,
Cc1ccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)o1,CID16188537,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CCCCC1C(=O)NCCCc1ccccc1,CID3246742,,,0.0,,,,,0.0,,0.0,,,,,,,
O=C(Cc1ccccc1)NCCCN1CCN(CCCNC(=O)Cc2ccccc2)CC1,CID3246744,,0.0,,0.0,,,,,,,,,0.0,,,0.0,
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,CID3242524,,,,,0.0,,,,,,,,,,,,0.0
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1,CID658968,0.0,,,0.0,,,,,0.0,,0.0,,,,,,
Cc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1C,CID1190985,,,,,,0.0,,,,,,0.0,,0.0,,,
O=c1nc(Cc2ccccc2)[nH]c2c1oc1ccccc12,CID661396,0.0,,,,0.0,,,0.0,,,,,,,,0.0,
CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,CID661399,,,,,,,,0.0,,,,,,,,0.0,
COc1ccc(CN2CC(C(=O)NCc3ccccn3)CC2=O)cc1,CID3239368,,,,0.0,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1,CID894698,,,,0.0,,,,,,,,,,,,,
Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,CID3215855,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2,CID843080,,,,0.0,,,,0.0,,,0.0,,,,,,
O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cccs1,CID1163207,,,,,,,0.0,,0.0,,,,,0.0,,0.0,
CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccoc2C)n1N,CID2567609,0.0,,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0
O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12,CID2126251,,,,,,,,,,,,,,0.0,,,
Cc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1,CID2458106,,,,,,,,,,,,,,0.0,,,
Cn1c(-c2ccccc2)cnc1SCc1nc(=O)c2ccccc2[nH]1,CID648716,,0.0,0.0,,,,,,,,,,,,,0.0,
Cn1c(O)c(Oc2ccc(Cl)cc2)c(=O)c2ccccc21,CID901317,,,,,,,,,,,,,,0.0,,,
COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1,CID2348300,,,,,,,,,,,,,,0.0,,,
CC1CC(C)CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1,CID660622,,,,,,,,0.0,,,,,0.0,,,,0.0
Cc1c(NC(=O)C(CC(=O)O)NCc2ccco2)c(=O)n(-c2ccccc2)n1C,CID660623,,,,,,,,,,,0.0,,,,,,
Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)c(C)n1C,CID2998566,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,,,0.0
O=C(NCCc1ccccc1)c1ccc(OCCOc2ccccc2)cc1,CID1579523,,,,,,,,,,,,0.0,,,,,
O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1,CID970143,,,,,,,,,,,,,,0.0,,,
CCc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(=O)o1,CID658553,,,,,,,0.0,,,,,,,,,,0.0
Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,CID3240551,,,,,,,,,,0.0,,,0.0,,,,0.0
O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1,CID2083085,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,CID2998009,,,0.0,,0.0,0.0,,,,,,,,,,,
CC1=NN2C(=N)/C(=C\c3ccc(SCc4ccccc4)o3)C(=O)N=C2S1,CID9551507,,,,,,,,,,0.0,,,,,,,
c1cn2cc(CSC3CCCCC3)nc2s1,CID2998005,,,,,0.0,,,,,,,,0.0,,,,
O=C(NCCCN1CCCC1=O)c1ccc2c(c1)OCO2,CID2712659,,,,,,,0.0,,,0.0,,0.0,,,,0.0,
S=C(Nc1ccccn1)c1ccccn1,CID750538,,0.0,,,,,0.0,,,0.0,,,0.0,,,,0.0
Cc1cc(C(=O)OCC(=O)NC2CCCCC2)c(C)o1,CID2370446,,,,,,,,,0.0,,,,,,0.0,,
O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1,CID3238166,0.0,,,,,,,,,,,,,,,,
O=C(NCc1ccccn1)c1c(O)n2c3c(cccc3c1=O)CC2,CID650722,,,,0.0,,,,,,,,,,,,,
Cc1cc(C)nc(N2CCN(c3nnnn3-c3ccccc3)CC2)n1,CID645153,,0.0,,,0.0,,,,,,0.0,,,,,,
O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12,CID2374213,,0.0,,0.0,,,,,0.0,,,0.0,,,,,
NC1=NC2(CCC(c3ccccc3)CC2)N2C(=N1)Nc1ccccc12,CID5742459,,,,,,,,,,,,0.0,,,,,
CCN1CNC(=S)N(CCc2ccccc2)C1,CID751664,,,,,,,,,,,,,,,0.0,,
Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccncc1,CID695793,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)c1cccc(NC(=O)c2ccco2)c1,CID1265434,,,,,,,,,0.0,,,0.0,,,,,
Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,CID2124414,,,,,0.0,,,,0.0,0.0,,,,,,,
CCc1sc(C(=O)N2CCC3(CC2)OCCO3)cc1Br,CID1245558,0.0,,,,,,,,0.0,,,,,0.0,,,
O=C(OCC(=O)N1CCCC1)c1ccccc1OCc1ccccc1,CID2370375,0.0,,0.0,,,,,,0.0,,,,0.0,,,,
Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1,CID723038,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1ccc(F)cc1)C(F)(F)F,CID4367749,,,,,,,,,0.0,,,,,,,,
O=C(CN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1,CID1371527,,,,,,0.0,,,,,,,,,,,
C=CCNc1ccc(F)c(F)c1N1CCCCCC1=O,CID2345091,,,,0.0,,,,,,,,,,,,,0.0
Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21,CID652068,,,0.0,,,,0.0,0.0,,,,,,,,,
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1,CID2187432,,,,,,,,,,,,,,0.0,,,
CC1=C(C#N)C(c2cn(-c3ccccc3)nc2-c2cccs2)C(C#N)=C(C)N1,CID2998304,0.0,,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,
CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccco2)C1,CID646511,,0.0,,,,,,0.0,,,,,,,,,
CC12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12,CID2998301,,,0.0,,,,,0.0,,,,,,0.0,,,0.0
O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1,CID646518,,0.0,0.0,0.0,,,0.0,,,,,,0.0,,,,
O=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)N1CCOCC1,CID646519,,,,,0.0,,,0.0,,,,,,,,,
CC1CCCCC1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,CID2999077,0.0,0.0,,,,,,,,,,,,,,,
C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,CID2999076,,,,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,,,
CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1,CID2999074,,,,0.0,,,0.0,,,0.0,,,0.0,,,,0.0
O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1,CID2999072,,,,,,,0.0,,0.0,,,,,,,,0.0
c1cncc(CNc2c3c(nc4nnnn24)CCCC3)c1,CID644911,,0.0,,,0.0,,0.0,,,,,,0.0,,,,
NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1,CID644917,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,0.0
O=C(OCc1nnc(-c2ccccc2)o1)c1cc2ccccc2cc1O,CID2453261,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2,CID1085106,,0.0,,0.0,0.0,,,,0.0,0.0,0.0,,,,,,0.0
O=C(C1CCN(CC2CCCCC2)CC1)N1CCCC1,CID883952,0.0,0.0,,,,,,,,,,,,,,,
CCN1C(=O)CC(N2CCC(C(=O)N3CCOCC3)CC2)C1=O,CID2984704,,,,,,,,0.0,,,,,,,,,
CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1,CID3148114,,,,,,,,,,0.0,,,,,,,
O=C(CCn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCO2,CID3243947,,,0.0,0.0,,,,,,,,,0.0,,,,
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,CID2197460,,,0.0,,0.0,,,,,,,,,,,,
CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,CID1350909,,0.0,0.0,,,,,0.0,,,0.0,,,,,0.0,0.0
Cc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)oc3nc2c1,CID3242796,,,,,,,,0.0,0.0,,,,,,,,
Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1,CID2112927,,0.0,,,0.0,,0.0,,,,,0.0,,,,,
O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc2c(c1)OCO2,CID2525383,,,,,0.0,,0.0,,,,,0.0,,,,,0.0
CCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C,CID3151879,,,,,,,,,,,,0.0,,,,,
CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,CID871154,,,,,,0.0,,,0.0,,0.0,,,,0.0,,0.0
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1,CID1247796,,0.0,,0.0,,,,0.0,,,,,,,,,
O=C(Nc1ccccn1)C1CCC(=O)N1C(=O)OCc1ccccc1,CID659385,,,,,,,,0.0,0.0,,,,0.0,,0.0,,
O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1,CID649082,,0.0,0.0,,,,,,,,,,,,,,
Cc1ccc(C(O)c2cccnc2)o1,CID649084,,0.0,,,,,,,,,,,0.0,,,,
CCOc1ccc(N2C(=O)CC(N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1,CID2850421,,,,,,,0.0,0.0,,,,,,,,,
O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCc2cccs2)cc1,CID649089,,0.0,,,0.0,,,,,,0.0,,,,,,
Cc1nc(NC(=S)NC(=O)c2cccs2)sc1C(=O)N(C)C,CID1767290,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1,CID2513588,,,,,0.0,,0.0,,0.0,0.0,,0.0,,,,,
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)CCc1ccccc1,CID1142399,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCCCCC1)OCCNC1=NS(=O)(=O)c2ccccc21,CID653957,,,0.0,0.0,0.0,,0.0,,,,,,,0.0,,0.0,0.0
O=C(O)c1cccc2c1C(=O)N(Cc1ccncc1)C2,CID653954,,,0.0,,,,,0.0,,,,,,,,,
CC1(C)Oc2ccc(C(=O)N3CCc4ccccc43)cc2N(CC(=O)N2CCCC2)C1=O,CID653955,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,0.0,
O=C(NC1CCCc2ccccc21)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,CID653952,,,,,,,,,,,,0.0,,,,0.0,
COc1ccc2nc(NC(=O)COC(=O)CN3C(=O)c4ccccc4C3=O)sc2c1,CID1248685,,,,,,0.0,,,,,,,,,,,
O=C(CN(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1)NCC1CCCO1,CID652600,,,,,0.0,,,0.0,0.0,,,,0.0,,,,
CC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1,CID652604,0.0,0.0,,,0.0,0.0,0.0,,,,,,,,,0.0,0.0
CN(C(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)C1CCCCC1,CID652607,,,,,,,,0.0,,0.0,,,,,,,
NS(=O)(=O)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,CID4877452,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)nc(NC2=NC(=O)CC(C(=O)O)N2c2ccc(Oc3ccccc3)cc2)n1,CID2950671,,,,,,,,,,,,0.0,,,,,
O=C(NN=C1CCCC1)c1cccs1,CID832935,,,,,,,,,,,,,,,0.0,,
COC(=O)/C=c1\s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O,CID3837439,,,,,,,,,,,0.0,,,,,,
Cc1noc(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C,CID2539613,0.0,,0.0,,,0.0,,,0.0,,,,0.0,0.0,,,
O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4,CID3237626,0.0,,,,0.0,,,,,,,,0.0,,,0.0,
Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccs1,CID1319793,,,,,,,,,,0.0,0.0,,,,,,
Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)o1,CID1246046,,,0.0,,,,0.0,0.0,,0.0,,,,,,,
Cc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1,CID2610946,,,0.0,0.0,,,0.0,,0.0,0.0,,,0.0,,0.0,,
CC(C)(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,CID2220137,,,,,,,0.0,,0.0,0.0,,,,,,,0.0
O=C(NCCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,CID3319860,,,,,,,,,,,0.0,,,,,,
Cc1sc2ncn(CC(=O)NCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,CID3241841,,,,,,,0.0,0.0,,,0.0,,,,,0.0,0.0
CCOc1ccc2nc3ccc4[nH]onc4c3c2c1,CID872665,,,,0.0,,,,0.0,,,,,,,,0.0,
O=S(=O)(/C=C/c1ccccc1)NCCc1ccccn1,CID2103374,,,,,,,,0.0,,,,0.0,0.0,,,,
O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1028504,,,,,,,,,0.0,,,0.0,,,,,
O=C(NCCS(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,CID1479185,,,,,,,,,,,,,,,0.0,,
CN1/C(=C\C(=O)c2ccco2)c2ccccc2CC1(C)C,CID5765852,,,,,,,0.0,,,,,,,,,,
Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCCC3)c1,CID843742,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1,CID5765850,,,,,,0.0,,,,,,0.0,,,,,
O=C(NCc1ccco1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O,CID645887,,,,,,,,0.0,,,,,0.0,,,,0.0
c1csc(Cc2nc3ccccc3[nH]2)c1,CID2359676,,,0.0,,0.0,,,,,,,,0.0,0.0,,,
O=C(CCN1CCN(c2ccccc2)CC1)Nc1nccs1,CID645880,,,,,0.0,,,,,,0.0,,0.0,,,,
CCOCCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC,CID654605,,,0.0,,0.0,,,,0.0,0.0,,,,,,,
Fc1ccc(-c2noc(C3CCN(Cc4cccnc4)CC3)n2)cc1,CID654604,,0.0,,,,,,0.0,,,,,,,,,
CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C,CID5308948,,0.0,,0.0,,,,,,,,,,,,,
O=C(C(Cc1ccccc1)n1cccc1)N1CCc2ccccc21,CID5308949,,,0.0,,,,,0.0,,,,,,,,,
c1ccc(-n2nnnc2OCCOc2nnnn2-c2ccccc2)cc1,CID2228580,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1,CID2228581,0.0,,,,,,,,0.0,,,,0.0,,,,0.0
O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1ccc2c(c1)OCO2,CID980283,,,,,,0.0,,,,,,,,,,,
CCN1CCN(Cc2ccc(NC(=O)CC3Oc4ccc(C)cc4NC3=O)cc2)CC1,CID5309014,0.0,,,,,,,0.0,,,,,,,,0.0,
C1=C(c2ccccc2)CCN(c2nc3ccccc3n3cnnc23)C1,CID5309012,,0.0,,0.0,,0.0,,,,,,,,,,,
Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1,CID2348035,0.0,0.0,,,,,0.0,,,,0.0,,,,,,
COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,CID2254701,,,,,,0.0,,,,,,,,,,,
O=C1CSc2ccc(C(=O)NCCC3=CCCCC3)cc2N1,CID4615999,,,,,,0.0,,,,,,,,,,,
O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1,CID2476398,,,,,,,,,,,,,,,0.0,,
CCc1ccccc1Nc1cc(C(=O)NCc2ccccn2)c2ccccc2n1,CID16194439,,,,,,,,,,,,,,0.0,,,
COc1cc(SC#N)ccc1N/C=C1\C(=O)N(c2cccc3ccccc23)N=C1C,CID5439929,,,,,,0.0,,,,,,,,,,,
CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1,CID4835550,,,,,,,,,,,,,,0.0,,,
c1ccc(CNc2ncnc3sc4c(c23)CCC4)nc1,CID2325260,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccccc1)Nc1cccc2nsnc12,CID748227,,,,,,,,,,,,,,,0.0,,
Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12,CID948493,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(S(=O)(=O)Nc2nsc(N)n2)cc1,CID651962,0.0,0.0,,0.0,,,0.0,,,,,,,,,,
COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccoc3C)o2)CC1,CID651965,,,0.0,0.0,,0.0,,,,,,,,,,0.0,0.0
CC1(C)CC(NC(=O)CC2CCCCC2)CC(C)(C)N1,CID651966,0.0,,,,,0.0,,0.0,,0.0,0.0,,,,,,
Cc1nc(SCCCSc2n[nH]c(C)n2)n[nH]1,CID2196358,,0.0,,,,,,,,,,,,,,,
CC(=O)N(Cc1c(C#N)c2ccccc2n1C)c1ccccc1,CID598294,,,,,,,,,,,,0.0,,,0.0,,
O=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c2c1CCC2,CID1859783,0.0,0.0,,,,,0.0,0.0,,,,,,,0.0,,
Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1,CID7110102,,,,,,,,,,,,,,,0.0,,
O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1,CID3236817,,,0.0,,0.0,,,,0.0,,0.0,,0.0,,,,
Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1-c1ccc(F)cc1F,CID3243717,0.0,,,,0.0,,,,,,,,,,,,
Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,CID3243719,,,,,,,,,,,,,,,,0.0,
CN1C(N)=NC(=O)/C1=C/c1ccccc1F,CID16195720,,,,,,,,,,,,,,0.0,,,
CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,CID4135986,,,,,,,,,,,,,,,0.0,,
CCN1CCN(C2CCN(C(C)=O)CC2)CC1,CID781966,,,,,,,0.0,0.0,,,,,,,,0.0,
COc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1,CID16194237,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)cc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1,CID16194232,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1,CID755971,,0.0,0.0,,,,,0.0,,,,0.0,,,,,
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCO3)c1C,CID2569157,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,,0.0,
CCCc1cc(=O)nc(SCC(=O)c2cc(C)n(C3CC3)c2C)[nH]1,CID2569156,,,,,,,,,,0.0,,,,,,,
O=C(Oc1ccc2ccccc2c1Cl)N1CCCC1,CID645301,,0.0,,,,,,,,,,,,0.0,,,
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cc1cccs1,CID1933179,,,,,,,,,0.0,,,,,,,,
CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2=O)CC1,CID9550927,,,,,,0.0,,,,,,,,,,,
CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1,CID2111176,,,,,0.0,,,0.0,,,,,0.0,,,0.0,0.0
O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccccc1,CID1453050,,,,,,,,,,,0.0,,,,,,
N#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2,CID645846,,0.0,,,,0.0,0.0,,,,,0.0,,,,0.0,
COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1,CID3241719,,,,,,,,,,,,,,,,,0.0
O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,CID3237390,,0.0,0.0,,,,,,,,,,,,,,
CCCN1CCN(CCCNC(=O)CN2C(=O)COc3ccccc32)CC1,CID3241717,,,0.0,,,,,,,,0.0,,,,,,
O=C(NCCCn1ccnc1)c1noc2c1CCCC2,CID3241714,,,,,,,0.0,0.0,0.0,,,,,,,,
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O,CID2309170,,,0.0,,0.0,,,0.0,,,0.0,,0.0,,,,
Cc1nnc(NC(=O)CSc2cn(Cc3ccccc3)c3ccccc23)s1,CID3529032,0.0,0.0,,,0.0,,,,,,,,,,,,
Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1,CID676148,,,,,,,,0.0,,,,,,,,,
COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,CID676149,0.0,0.0,,0.0,,,,0.0,,,,,,0.0,,,
COc1ccc(C2CC(=O)N=C3SC(N)=c4c(N)c(C#N)c(N)nc4=C32)cc1OC,CID6077070,,,,,,,,,,,,0.0,,,,,
CC1CCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)CC1,CID2646205,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc(OC)c1OC,CID1420366,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1,CID2946839,,,,,,,,,,,,0.0,,,,,
CC1Cc2nc(SCC(=O)Nc3nccs3)n(Cc3ccccc3)c(=O)c2S1,CID4351656,,,0.0,,0.0,,0.0,,,,,,,,,,
Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12,CID2193273,0.0,,0.0,,,,,,,,,0.0,0.0,,,,
O=C(NC1CC1)c1ccc2c(c1)ncn2C1CCCC1,CID3235939,0.0,0.0,,,,0.0,,,,,,,,,,0.0,
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1,CID3236262,,,,,0.0,0.0,,,0.0,,,0.0,0.0,,,,
COc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1,CID3235932,,0.0,,,,0.0,,,,,0.0,,,,,,0.0
Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C,CID3235933,,,,,,0.0,,,,,,0.0,,,,0.0,
O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(C2CCCCC2)CC1,CID3235934,,,0.0,,,0.0,0.0,,,,0.0,,,,,,
COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC1CCCCC1)C2c1ccc(N(C)C)cc1,CID3235935,,,0.0,,,,,,,,,0.0,,,,,
O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccs1,CID1481479,,,,,,,,,,,,,,,0.0,,
COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NNC(=O)c2ccccc2Cl)C1=O,CID1352104,,,,,,,,,,,,,,,0.0,,
CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)NCc1ccccc1,CID2960302,,,,,,0.0,,,,,,,,,,,
O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1,CID1121490,,,,,,,,,,,,,,1.0,,,
CC1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,CID2978556,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C)c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,CID4983468,,,,,,,,,,,,,,0.0,,,
COc1ccc(OC)c(CCNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c1,CID5308362,,,,,,,,,,,,,,,,0.0,
Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1,CID800766,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,0.0,,
O=C(NCc1ccncc1)c1cc(C(=O)C2CC2)c[nH]1,CID1489262,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12,CID2426577,,,,,,,,,,,,,,,0.0,,
COC(=O)c1sccc1NC(=O)c1cc(C)on1,CID1244110,,,,,,,,0.0,,,,,,,,,
O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2,CID2349772,,,,,,,,,,,,0.0,,,,,0.0
O=c1cc(O)oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCC3,CID824954,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccn2)no1,CID1301516,,,0.0,,,,,,,,,,,,,,
COc1ccccc1CNC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1,CID6079611,,,,,,,,,,,,,,,0.0,,
O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccccn2)cs1,CID4123400,,0.0,,,,,,,,,,,,,,,
Cc1nn(CC(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-],CID2427221,,,,,,,,,,,,,,,0.0,,
CC1C/C(=N\NC(=O)c2cccs2)CC(C)(C)C1,CID3978350,,,,,,0.0,,,,,,,,,,,
COc1ccc(OC)c(NC(=O)Nc2cccc3ccccc23)c1,CID853200,,,,,,,,,,,,0.0,,,,,
COc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,CID919629,,,,,,,,,,,,,,,0.0,,
Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl,CID719076,0.0,0.0,0.0,,0.0,,,,,,,,,,0.0,,
Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl,CID719070,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,,0.0
Cc1nn(-c2ccccn2)c2c1-c1nc(N3CCOCC3)ncc1CC2,CID712798,,,,,,,,,0.0,,,,,,,,
CCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,CID2499805,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1,CID3244304,0.0,,,,,,,,,,0.0,,,,,,
c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1,CID1477791,,,,,,,,,,,0.0,,,,,,
S=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,CID578531,,,,,,,,,,,,,,0.0,,,
Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)o1,CID662985,,,,,,,0.0,,,,,,,,,,0.0
CN1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1,CID2456635,,,,,,,,,,,,,,,0.0,,
Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2,CID3845630,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc21,CID666515,,,,,,,0.0,0.0,,,,,0.0,0.0,,,
c1ccc2sc(N3CN(CCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1,CID666519,,,,0.0,,0.0,,,,,,,,,,,
Fc1cccc(CN2CCN3CCCC3C2C2CCCCC2)c1,CID2867933,,,,,,,,,,,,0.0,,,,,
O=C(NCc1ccco1)c1ccc(COc2ccccc2Cl)cc1,CID1223133,,,,,,0.0,,,,,,,,,,,
COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1,CID1791258,,,,,,,,,,,,,,0.0,,,
O=C(CCN1CCOCC1)c1ccc(Cl)cc1,CID723918,,,,,,,,,,,,,,0.0,,,
c1csc(-c2cnc3ccccc3n2)c1,CID251141,,0.0,,,,,,,,,,,0.0,,,,
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,CID2379591,,,,,,,,,,,,,,,0.0,,
c1ccc2oc(-c3[nH]ncc3CN3CCC(N4CCSCC4)CC3)cc2c1,CID16190960,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccs1,CID1303654,,,,,0.0,,,,,,,0.0,,,,0.0,
Oc1c(C(Nc2nccs2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12,CID4002431,,,,,,,,,,,,,,0.0,,,
COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cn1,CID715023,0.0,,0.0,,,,,,,0.0,,,0.0,0.0,,,
CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,CID652938,0.0,0.0,0.0,0.0,,,,,,,,,0.0,,,,
CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)CC1,CID652935,0.0,,,,0.0,,,,,,,,,,,,
Cc1cccc(NCc2nc(SCC(N)=O)n[nH]2)c1,CID652933,,,,,,,,,,0.0,0.0,,,,,,
CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2,CID652932,,,,,,0.0,0.0,0.0,,,0.0,,0.0,,,,
O=C(CN1CCN(c2ccccn2)CC1)NC1CCCCC1,CID4884815,,,,,,0.0,,,,,,,,,,,
CCc1cc(N2CCOCC2)cc2c1[nH]c1ccccc12,CID663297,,,,0.0,0.0,,0.0,0.0,,0.0,,,,,,0.0,
c1coc(-c2nnc3sc(Cc4cccs4)nn23)c1,CID663295,0.0,0.0,,,,,,,,,,,,,0.0,,
O=c1[nH]c2ccccc2n1CCCSc1cnc2ccccc2n1,CID663298,0.0,0.0,,,,,,,,,,,,,,0.0,
Cc1cc(Nc2nc3ccccc3[nH]c2=O)n(-c2ccccc2)n1,CID2425419,,0.0,0.0,0.0,,,0.0,0.0,,,,,,0.0,,,
CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1,CID6625000,,,,,,,,,,,,,,,0.0,,
Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,CID654197,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
CCN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCCC1,CID654196,0.0,,0.0,,,,,,,0.0,,,,,,,
COC(=O)C1(C(=O)OC)NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C21,CID5096896,,,,,,,,,,,,,,0.0,,,
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1,CID654190,,,,,0.0,,,,,,,,,,,0.0,
CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1,CID4101591,0.0,,,,0.0,,,,,,,,0.0,,,,
O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,CID2403995,,,0.0,,,,,0.0,,,0.0,,0.0,,,,
Cc1cc(C)nc(Sc2c(C)n[nH]c2C)n1,CID748060,,0.0,,,,,,0.0,,0.0,0.0,,,,,,
Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,CID693022,,0.0,,0.0,,,,0.0,,,0.0,,0.0,,,0.0,
Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccccc1,CID4880623,,,,,,,,,0.0,,,0.0,,,,,
O=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,CID2400422,,,,,,,,,,,,,,0.0,,,
N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N,CID662367,,,,,,0.0,,,,,,,,,,,
COc1cc(C(=O)NCCC(=O)NCCc2ccc(Cl)cc2)cc(OC)c1OC,CID3593895,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1,CID761277,,,,,,,,,,,,,,0.0,,,
Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,CID3242238,,,,,0.0,0.0,,,0.0,0.0,,,,,,,0.0
O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1,CID2084826,,0.0,,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,,0.0,
Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1,CID879063,,,0.0,,,,0.0,,,0.0,,,0.0,,,,
CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2cccnc2)c1C,CID663874,,0.0,0.0,,,0.0,,0.0,,,,,,,,,0.0
Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1,CID6062577,,,,,,,,,,,,,,0.0,,,
COC(=O)c1c(C)oc2ccc(OCC(=O)c3ccccc3)cc12,CID854555,,,,,,0.0,,,,,,,,,,,
Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O,CID975599,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,0.0,
Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,CID2077603,,,,,0.0,0.0,,,,0.0,,0.0,,,,,
Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc(=O)c2ccccc2[nH]1,CID1248130,,,,,,,,,,,,,,0.0,,,
CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1,CID2328662,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,,
CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,CID1246981,,,0.0,,,,0.0,,0.0,,0.0,,0.0,,0.0,,
C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccco1,CID4549053,,,,,,,,,,,,,,,0.0,,
O=C(C1CCCCC1)N1CCCc2ccccc21,CID798002,,,,,,,,,0.0,0.0,,,,0.0,0.0,,
Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,CID665438,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,,
COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cc4ccccc4o3)cc12,CID2892071,,,,,,0.0,,,,,,,,,,,
Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)s1,CID3949547,,0.0,,,,,,,,,,,,,,0.0,
COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1,CID644890,,,,,,,,,0.0,0.0,,,,,,,
O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1,CID644899,,,0.0,0.0,,,,,,,,,,,,0.0,
O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID644898,,,,,0.0,,,,,0.0,0.0,,,,,0.0,0.0
Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12,CID3435520,,,,,,0.0,,,,,,,,,,,
Cc1cnc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,CID2334506,,,,,,,,,,0.0,,,,,,,
O=C(CSc1cccc2cccc(Cl)c12)NCc1cccs1,CID2481261,,,,,,,,,,,,,,0.0,0.0,,
CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1,CID3106357,,,,,,0.0,,,,,,,,,,,
Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1,CID3239089,,0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,
O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1,CID3239084,,,,0.0,,,,,,0.0,,,,,,,
CC(C)CCNC(=O)C(c1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,CID648654,0.0,,,,,,,,,,,0.0,,,,,
CCOc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,CID648657,,,0.0,0.0,,,,,0.0,,0.0,0.0,0.0,,,,
CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1,CID3239087,,,,,,,,,,,,0.0,,,,,
O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,CID648653,0.0,,,,0.0,,,,,,0.0,,,,,,
CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC,CID2380940,,,,,,,,,,,,,0.0,,,,
O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F,CID1490582,,,,,,,,,,,,,,0.0,,,
O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCC1CCCO1,CID4162507,,,,,0.0,,0.0,,,,0.0,,0.0,,,,
COc1ccccc1NC(=O)NCC(c1ccco1)N1CCCCC1,CID4876683,,,,,,,,,,,,,,,0.0,,
Cc1ccc(N(CC(O)COCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,CID653525,,,0.0,,,,,,,0.0,,,,,,,
CC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1,CID666968,,,,,,,,0.0,,,,,,,,,
O=C(O)c1ccccc1C(=O)Nc1n[nH]c(=S)s1,CID3238973,,0.0,,,,,,,,,,,,,,,
CCN1C(=O)/C(=N\NC(=O)C2C(=O)NCC2c2ccccc2)c2ccccc21,CID12005577,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)cc1,CID3243822,0.0,0.0,,,,,,,,,,,0.0,,,0.0,
CC#CCCC(=O)N1C=Cc2ccccc2C1C#N,CID3243821,,,0.0,,,,,0.0,,,,,,,,,
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1,CID3239625,,,,,,,,0.0,,0.0,,,,,,,0.0
O=C(N/N=C/c1ccco1)c1ccncc1,CID23388,,,,,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1,CID1072891,,0.0,,,,,,,,,,,,,,,
O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,CID3241081,,,0.0,,,,,,,,,,0.0,,,0.0,
O=C(Nc1ccccc1C(=O)NC1CCCC1)NC1CCCC1,CID293372,0.0,,0.0,0.0,,,0.0,,,,0.0,,,,,,0.0
COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC,CID5253483,,,,,,,,,0.0,,,,,,,,
CCN(C(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1,CID2356847,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1,CID655454,,,,0.0,,,,0.0,,,0.0,0.0,,,,,
CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1,CID655457,0.0,,,0.0,0.0,,,0.0,,,,,,,,,0.0
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)s1,CID655459,,,0.0,,0.0,0.0,,,,,,,,,,,0.0
O=C(O/N=C1/C(=O)N(c2ccccc2)c2ccccc21)C1CC1,CID1488560,,,,,,,,,,,,,,0.0,,,
CC(C)CC(=O)O/N=C1/C(=O)N(c2ccccc2)c2ccccc21,CID1488565,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,CID1369870,0.0,,,,0.0,,,,,,,0.0,,,,,
Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1,CID3497769,,,,,,,,,,0.0,,,,,,,
O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1,CID2225369,0.0,,,,0.0,,0.0,,,,,,0.0,,,,
O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC2(CC1)OCCO2,CID3237847,,,0.0,,0.0,0.0,0.0,,,,,,,,,,0.0
Cc1csc(NC(=O)c2cnc3ccccn3c2=O)n1,CID3237844,,0.0,,0.0,,,,,0.0,0.0,,,,,,,
COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1,CID2123527,,,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,,,
Cc1cc(C(F)F)n2nc(C(=O)Nc3cc(C)on3)nc2n1,CID975225,,0.0,,,,,0.0,,,,,,,,,,
COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC,CID3237843,,,0.0,,,,,,,,0.0,0.0,0.0,,,,
O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,CID976589,0.0,0.0,,0.0,,,0.0,,,,0.0,0.0,,,0.0,,
O=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O,CID1244460,,,,,,,,,0.0,,,,,,,,
CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SC(C)C2,CID4547438,,,,0.0,0.0,,,,,,0.0,,,,,,
Clc1ccccc1OCCN1CCCCC1,CID742763,0.0,,,,,,0.0,,,,,,,,,,
O=C(O)C1CCC(=O)N1C1c2ccccc2Oc2ccccc21,CID3320660,,,0.0,0.0,,0.0,,0.0,,,,,,,,,
O=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2,CID2954328,,,,0.0,,,0.0,,,,,,,,,0.0,
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c2ncccc2c1,CID3134989,,,,,,0.0,,,,,,,,,,,
O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCOCC1,CID5307561,,,,,,,0.0,,,,,,,,,,
O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1,CID5307560,,0.0,,,,,,,,,,,,,,,
O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1,CID230485,,,,,,,,,0.0,,,,,0.0,,,
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12,CID4355519,,,,,,,,,,,,,,,0.0,,
Cc1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1,CID645922,,0.0,,,,,,,,,,,,,,0.0,0.0
Cc1nnc(SCC(=O)NCC2CCCCC2)n(N)c1=O,CID2086178,,,,,,,,,,0.0,,,,,,,
Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12,CID975698,,,,,,,0.0,0.0,0.0,,0.0,,0.0,,,,
Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1,CID679340,,,,,,,0.0,,,,,,,,,,
Cc1cc(C)n(NC=C2C=CC(=O)C=C2)c(=O)c1C#N,CID5396993,,,,,,,,,,,,,,,0.0,,
Cc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3sccc3n12,CID5309193,0.0,0.0,0.0,,,,,0.0,,,,,,,,0.0,
Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1,CID5309196,0.0,,0.0,,,,,,,,,,0.0,,0.0,,
COC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2C1c1ccc(C(C)C)cc1,CID5349560,,,,,,0.0,,,,,,,,,,,
Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C,CID1242271,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,,,
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c1C,CID2535534,,,,,,,,0.0,,,,,,,,,
Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccco2)c1,CID648724,0.0,,,,0.0,,,,0.0,,,,0.0,,,0.0,0.0
COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)CC(=O)N2,CID2959894,,,,,,,,,,,0.0,,,,,,
O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,CID2237830,,,,,,,,,,,,,,,,0.0,
O=C(CN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,CID3181600,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(Cc2cn[nH]c2-c2cc3ccccc3o2)CC1,CID16189817,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OCc3ccccc3)sc2n1,CID3716918,,,,,,0.0,,,,,,,,,0.0,,
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1,CID2835983,,,,,,,,,,0.0,0.0,,,,,,
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1,CID894113,,0.0,0.0,0.0,,,,0.0,,,,,,,,,
Cc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,CID2952772,,,,,,,,,,,,0.0,,,,,
Cc1cc(=O)oc(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2,CID661746,,,,,0.0,,,0.0,0.0,,,,,,,0.0,0.0
CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1C,CID3520928,,,,,,0.0,,,,,,,,,,,
O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCCC1,CID648729,0.0,,,,,,0.0,0.0,,,,,,,,,
CCC1CCC(c2nnc(-c3ccc(Br)cc3)o2)CC1,CID754904,,,,,,,,,,,,,,,0.0,,
Cc1nn(C(=O)c2ccco2)c(C)c1CN1C(=O)c2ccccc2C1=O,CID973814,,,0.0,,,,,,0.0,,,,,,0.0,,
CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C(\C(=O)O)c3ccccc3)CC2)cc1,CID982743,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(C(=O)CCSCCc2ccncc2)CC1,CID3241761,,,0.0,,,,,,,,,,,,,0.0,
Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C2COC(=O)C2=N)cc1,CID9551957,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCc2ccon2)n1-c1ccccc1,CID712009,,0.0,,,,,,,,,,,,,,,
Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1,CID2356437,,,,,,,,,,,,,,0.0,,,
Cc1cc(O)c(C2(C(F)(F)F)NCCNC2=O)cc1C,CID3241768,,,,0.0,,,0.0,,0.0,,,,,,,,0.0
COCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,CID656162,,,0.0,,,,,,,,,0.0,,,,,
Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCCCC3)c12,CID662212,,,,,0.0,,,,,,,,,0.0,,0.0,
O=C(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1)Nc1ccc2c(c1)OCO2,CID656167,0.0,,,0.0,,,,0.0,,,,,,,,0.0,0.0
CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,CID3242343,,0.0,0.0,,,,,,,,,,,,,,0.0
O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NC1CCCC1,CID3242346,,0.0,0.0,,,,,,,,,,,,,0.0,
CCOC(=O)C1CCCN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1,CID3237451,,,0.0,,,,,,,,,,0.0,,,0.0,
CCCCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1,CID3237452,,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,,
Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)no1,CID3237454,0.0,0.0,,0.0,0.0,,,,,,,,,,,,0.0
O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1,CID3237459,,,0.0,,0.0,,,,0.0,0.0,,,,,,,0.0
COc1ccc2c(c1)SC1=NCCS(=O)(=O)N12,CID2315991,,,,,,0.0,0.0,,,0.0,,,0.0,,,,
CN1/C(=C\C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C(C)(C)c2ccccc21,CID2367968,,,0.0,,,,,0.0,,,,,,,,,
COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C,CID2568989,,,,,,0.0,0.0,0.0,,,,,0.0,,0.0,,
COc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(F)cc1,CID2083452,,,,,,,,,,,,0.0,,0.0,,,
Nc1nc(-c2cccnc2)nc(N2CCCCC2)n1,CID207459,,0.0,,,,,,,,,,,,,,,
Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1c(C)n(C)n(-c2ccccc2)c1=O,CID3328365,,,,,,0.0,,,,,,,,,,,
Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccncc1,CID661925,,,,,,,,,0.0,,,,,,,,
O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,CID2175336,,,,,,,,,,,,,,0.0,,,
O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1ccco1)NC(=O)c1ccccc1,CID2175334,,,,,,,,,,,,,,,0.0,,
Nc1ccc(N2CCOCC2)c2nonc12,CID1095027,,,,,,,,,,,,,,0.0,0.0,,
CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(=S)N1,CID4223229,,,,,,,,,,,,,,0.0,,,
O=C(c1ccccc1)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1,CID1473210,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)C/N=C(\NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1,CID2770117,,,,,,,,,,0.0,0.0,,,,,,
Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1,CID3245232,,,,,0.0,,,,,,,,,,,,
Cc1cccn2c(=O)c(/C=N/CCO)c(Nc3ccc(Cl)cc3)nc12,CID2131552,,,,,,,,,,,,,,,0.0,,
COc1ccc(Cn2c(CCC(=O)NCc3ccco3)nc3cccnc32)cc1,CID3244773,0.0,,,,,,,,,0.0,,,0.0,,,,
Cc1noc(C)c1C(=O)NC1CCCc2ccccc21,CID2971120,,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0
COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1,CID2999086,0.0,0.0,,,0.0,,,0.0,,0.0,0.0,0.0,,,,,
COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1OC,CID1361318,0.0,,,,0.0,,,,,,,,,,,,0.0
O=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1,CID2878744,,,,,,,,,,,,0.0,,,,,
COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1,CID2908002,,,,,,,,,,,,0.0,,,,,
O=C(NC1CCCCCCC1)C1=COCCO1,CID2999084,,,0.0,,,,0.0,0.0,0.0,,,,0.0,,,0.0,
Cc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1,CID3240583,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCCO2)cc1,CID3240584,,,,,,,,,0.0,,,,,,,,
COc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc2c1Br,CID2038079,,,,,,,,,,,,,,0.0,,,
O=C1Nc2ccccc2C12OCCCCO2,CID651285,,,,,,,,0.0,,,,,0.0,,,,0.0
CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C(C)n2cncn2)CC1,CID16187456,,,,,,,,,,,,,,0.0,,,
NC1=NC(=O)S/C1=C\c1ccc(F)cc1,CID2146940,,,,,,,,,,,,,,0.0,,,
O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1,CID2525465,,,,,,,,,,,,,,0.0,,,0.0
O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,CID3239369,,,0.0,,0.0,,,0.0,0.0,0.0,,,0.0,,,0.0,
O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1,CID2294457,,,,,,,,,,,,,,,0.0,,
O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)NC1CCCC1,CID3224640,,,,,,,,,,,,0.0,,,,,
Cc1cc(NC(c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1,CID3361499,,,,,,,,,,,0.0,,,,,,
CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1,CID2235161,0.0,0.0,0.0,0.0,0.0,,,,0.0,,0.0,,,,,0.0,0.0
c1ccc(C(c2ccccc2)c2nc(-c3cccnc3)no2)cc1,CID3799726,,,,,,0.0,,,,,,0.0,,,,,
O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2,CID2540218,,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(NCc1ccccn1)c1cn(CCc2ccccc2)nn1,CID644529,,,0.0,0.0,,,,0.0,,,,,,,,,0.0
CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1,CID644525,,,,0.0,,,0.0,,,,,,,,,0.0,0.0
COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CN1CCCCC1,CID644523,0.0,,,,,,,,0.0,,,,,,,,0.0
COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1,CID644522,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,
c1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3Cc3ccco3)o2)cc1,CID644521,0.0,0.0,,,0.0,,,,,,,,,,,,
CCCCC1CC1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,CID615629,,,,,0.0,,,0.0,,0.0,,,,,,0.0,
Cc1cccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)c1,CID3098249,,,,,,,,,,,,,,0.0,,,
Cc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C,CID2125120,,,,,0.0,,,,0.0,,,,,,,,
Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1,CID2344714,,,,,,,,,,,,,,0.0,,,
NC(=O)C1CCN(C(=S)c2cccs2)CC1,CID963966,,,0.0,,,,0.0,,,0.0,,,0.0,,,,
Cc1ccc(S(=O)(=O)c2nc(N3CCOCC3)sc2Cl)cc1,CID652477,,,,,,,,,0.0,,,,,0.0,,,
CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,CID652472,,,,,0.0,,,0.0,0.0,,,,,,,0.0,
O=C(C1=COCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID2088777,0.0,,,,,,,,,,,,,,0.0,,0.0
Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1,CID1385049,,,,,,0.0,,,,,,0.0,,,,,
CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,CID3238604,0.0,,0.0,,,,,,,0.0,,,,,,,0.0
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21,CID3238607,0.0,,,,,,,0.0,0.0,,,,0.0,,,,
Cc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1,CID2304433,,,,,,,,,,,,,,,0.0,,
O=C(O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,CID2385952,,,,,,,,,,,,,,0.0,,,
CCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1,CID1224522,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1,CID5243057,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,CID1283156,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,,,,,,0.0,
O=C(COc1ccc2ccc(=O)oc2c1)OCc1ccccc1,CID875142,,,,,,0.0,,,,,,,,0.0,,,
Cc1ccc(-c2cc(NC(=O)c3cccs3)n[nH]2)cc1,CID1206783,,,,,,0.0,,,,,,,,,,,
COC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCCO4,CID655120,,,0.0,0.0,,,,,,,,,,,,,
CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21,CID2904443,,,,,0.0,,0.0,,,0.0,0.0,,,,,0.0,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1,CID3239957,,,0.0,,,,,,,,,,,,,0.0,0.0
CCOC(=O)c1c(-c2ccncc2)csc1N,CID874726,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0
O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID654292,,,,,0.0,0.0,,0.0,,,0.0,,,,,,0.0
CCCN1C(=O)c2cc(C(=O)NCc3cccs3)ccc2C1O,CID5308772,,,,0.0,,0.0,,,,,,,,,,0.0,
Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1,CID5308776,,,,,,,,,,,,0.0,,,,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N(C)Cc2ccccc2)s1,CID5308774,0.0,,,0.0,,,,,,,,,,,,0.0,
Cc1ccccc1CNC(=O)CC1C(=O)NCCN1CC1CCCCC1,CID16187690,,,,,,,,,,,,,,,0.0,,
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2,CID695550,,,,,,,,,0.0,,,,,,,,
O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)OC1CCCCC1,CID651751,,,0.0,,,,,0.0,,,,,,,,,
O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,CID3205311,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2525856,,,,,,,,,,,,,,0.0,,,
CCCCc1ccc(-c2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2C)cc1,CID3458086,,,,,,0.0,,,,,,,,,,,
CCCc1nc(NCc2ccncc2)c2nnn(Cc3ccccc3F)c2n1,CID651759,0.0,,0.0,,,,,,,0.0,0.0,,,,,,
Nc1nnnn1/N=C/c1cccs1,CID663313,,0.0,,0.0,,,,,,,,,,,,,
CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,CID663312,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,,,
CCOc1ccccc1OCCn1nnc2ccccc21,CID803394,0.0,0.0,,,,,0.0,,,,,0.0,,,0.0,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,CID2642209,,,,,,,,,,,,,,0.0,,,
COc1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1,CID2101788,,,,,,,,,,,,,,,0.0,,
CCN(CC)C(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,CID2101789,,0.0,,0.0,,,,,0.0,0.0,0.0,,,,,,
O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CC(=O)N(C2CCCC2)C1,CID9551559,,,,,,,,,,,,0.0,,,,,
CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21,CID5309429,,,,0.0,,,,,,,,,,,,0.0,
O=C(CCC1CCCC1)NCc1ccccn1,CID650401,,,,,,,0.0,,,0.0,,0.0,0.0,,,0.0,
O=S1(=O)CC(O)C(NCc2ccco2)C1,CID650403,,,0.0,,,,,,,0.0,,,,0.0,,,
COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N,CID650405,,,,,0.0,0.0,,0.0,,,,,,,,0.0,
O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1,CID1007761,,0.0,,,0.0,,,,,0.0,,,0.0,0.0,,,
O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1,CID3190231,,,,,,,,,,,,0.0,,,,,
O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccco1,CID730318,,,0.0,,0.0,,,,,,,,,0.0,0.0,,
O=C(CSc1nnc2sc3ccccc3n12)c1ccco1,CID730319,0.0,,,,0.0,,,,,0.0,0.0,,,0.0,,0.0,
O=C1Nc2ccccc2/C1=C1/SC(=S)N(C(Cc2ccccc2)C(=O)O)C1=O,CID5346966,,,,,,0.0,,,,,,,,,,,
Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1,CID6292742,,,,,,,,,,,,0.0,,,,,
O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12,CID1264790,,,,,,,,,,,,,,0.0,0.0,,
Cn1c(=O)c2cc(NCc3ccccc3)nnc2n(C)c1=O,CID2998761,,0.0,,,,0.0,0.0,,,,,,0.0,,,,
Cn1nnnc1SCC(=O)c1ccco1,CID2998763,,,0.0,,,,,,,0.0,,,,,,,
O=C(COC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)NCc1ccco1,CID2998769,,,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,,,,
COc1ccc(C2(O)CCN(C(=O)c3c(F)cccc3F)CC2)cc1,CID655947,,,,,,,,,,0.0,0.0,,,,,,0.0
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1,CID655943,0.0,,0.0,,,,,0.0,,,,,,,,,
COc1ccc(/C=C/C=N/NC(=O)COc2ccc(OC)cc2)cc1,CID1754019,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1,CID655948,,,,,0.0,,,,0.0,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc[nH]c2c1,CID732183,,,,,,,,,0.0,,,0.0,,,,,
O=C(CN1C(=O)CCC1=O)NCC12CC3CC(CC(C3)C1)C2,CID4876764,,,,,,,,,,,,0.0,,,,,
N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1,CID1348398,,,,,,,,,,,,,,,0.0,,
Cc1ccc(CN(C)C(=O)c2ccccc2Oc2ccccc2)o1,CID2481385,0.0,,,,,,0.0,,,,,,,,,,
O=C(OCCn1cncn1)c1cc2ccccc2oc1=O,CID3242630,,,,,,0.0,,0.0,,,,,,,,,
CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc21,CID3239121,,0.0,,,,,,,,,,,0.0,,,,
COCCN(C(=O)CCc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1,CID3212762,,,,,,,,,,,,,,,0.0,,
COc1ccccc1N(CN1CCCC1=O)C(=O)COc1ccccc1,CID3239126,,,,,,,0.0,,0.0,,,,,,,,
O=C(c1csc2c1CCCC2)N1CCN(c2ccccc2)CC1,CID3239124,0.0,,0.0,,,0.0,,,,,,,,,,,
C1=Nc2ccccc2/C1=C/NNc1nc2ccccc2[nH]1,CID5722712,,,,,,,,,,,,,,,0.0,,
CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1,CID2336404,,,,,,,0.0,,,,,0.0,,,0.0,0.0,
CCOC(=O)C1C(=O)NC(N2CCc3ccccc32)=NC1c1ccccc1,CID2978568,0.0,,0.0,,,,,,,,,0.0,,,,,
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(CSc3ccccn3)c2)C1=O,CID1918367,,,,,,0.0,,,,,0.0,,,,0.0,,
O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1,CID2096640,,,,,,,,,,,,,,0.0,,,
c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1,CID976289,0.0,,,,,,,,,,0.0,,,0.0,0.0,,
CCN(CC)C1=CC(=O)/C(=C/Nn2nnnc2N)C=C1,CID5720710,,0.0,,,,,0.0,,,,,,,,0.0,,
COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccncc3)c2)cc1,CID5030739,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)N2CCOCC2)oc2c1C(=O)CC(C)(C)C2,CID973170,,,0.0,,,,0.0,,,,,,0.0,,,,
Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1,CID645065,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,,0.0
COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1NC(=O)C1CC1,CID645064,,,0.0,,,,,,,,,,,0.0,,0.0,
COc1ccc(C/N=C(/Nc2ccccc2)SC2CC(=O)N(C)C2=O)cc1,CID3623574,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-n2[nH]cc3c(=O)nc(SCC(=O)N4CCCC4)nc2-3)cc1C,CID2153244,0.0,0.0,0.0,0.0,0.0,,,0.0,,,,,0.0,,,,
O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1,CID2536363,,,,,0.0,,,,,,,,,,,,
O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccco2)cc1,CID658271,0.0,,0.0,,,,,,,,0.0,,,0.0,,,
CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCC4)CO1,CID658278,,,,,,,,,,0.0,,,,,,,0.0
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1,CID2603020,0.0,0.0,,,,,,,,,,0.0,0.0,0.0,,,0.0
CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1,CID2014123,,,,,,,,0.0,,,,,,,,,
Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC1c1ccc(F)cc1,CID16192291,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1,CID2081561,,,,,,,0.0,,,,,,,0.0,,,
COc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1OC,CID630454,,,,0.0,,,,0.0,,,0.0,,0.0,,,,0.0
O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1,CID2533203,,,,,,,,,,,,0.0,,,,,
Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F,CID2533209,0.0,,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)N1CCC(Nc2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1,CID5309563,0.0,,,,,,,,,0.0,,,,,,,
O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,CID20992,,,,,,,,,,,,,,,0.0,,
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID2872850,,,,,,0.0,,,,,,0.0,,,,,
O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,CID3794949,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID1034346,,,,,,,0.0,,,,,,,,,,
NS(=O)(=O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,CID2215460,,,,,,,,,0.0,0.0,,,,,,,
O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12,CID2865236,,,,,,0.0,,,,,,0.0,,,,,
CCCn1c(NC(=O)C2COc3ccccc3O2)nc2ccccc21,CID2997608,0.0,,,,0.0,,0.0,0.0,,,,0.0,,,,,
Cc1cc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)no1,CID2997600,,,,0.0,,,,0.0,,,,,,,,,0.0
CCN1CC(CN(C)Cc2nc(Cc3ccccc3)no2)CC1=O,CID16188643,,,,,,,,,,,,,,,0.0,,
O=C1N(Cc2cccc(Cl)c2)CC2CC(c3cccn3-c3nccs3)N3CCCC123,CID16189998,,,,,,,,,,,,,,,0.0,,
O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCc2ccccc21,CID6623002,,,,,,,,,,,0.0,,,,,,
CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1,CID660336,,,0.0,,,,,,,,,,,,,,
Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N,CID660337,,0.0,,,,,,,,,,,,,,,0.0
O=C(Nc1ccncc1)c1c(O)n(Cc2ccccc2)c2ccccc2c1=O,CID660338,0.0,,0.0,,,,,,0.0,,,,,,,,0.0
O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccncc1,CID2232934,,,,,,,,,,,,,,,0.0,,
CC(=O)Cn1c(CN2CCCC2)nc2ccccc2c1=O,CID2416661,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)c1cc(/C=C/c2ccccc2)on1,CID5769094,,,,,,,,,,,,,,0.0,,,
O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,CID723219,,,,,,,,0.0,0.0,,,,0.0,,0.0,0.0,
Cc1oc2c(CN3CC4(C)CC3CC(C)(C)C4)c(O)ccc2c(=O)c1-c1nc2ccccc2s1,CID5349641,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2nc(NC(=O)c3ccco3)sc2-c2ccc([N+](=O)[O-])cc2)cc1,CID2257403,,,,,,0.0,,,,,,,,,,,
COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1,CID5349647,,,,,,0.0,,,,,,,,,,,
O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,CID4144189,0.0,0.0,,,,0.0,,0.0,,,,,,,,0.0,
O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1,CID3189948,,,,,,,,,,,,,,,0.0,,
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1,CID1392072,,,,,,,,,0.0,,,,,0.0,,,
O=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,CID3621152,,,,,,,,,,,,,,,0.0,,
CN1C(=O)C(O)(c2nnc(-c3ccccc3)o2)c2ccccc21,CID4099377,,,,,,,,,,,,,,,0.0,,
O=C(CCC1CCCC1)c1c(O)oc2ccccc2c1=O,CID4175398,,,,0.0,,,,0.0,,,0.0,,,,,,
CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,CID2098634,,,,,0.0,,,,,,,,,,,,
CCN(CC)CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,CID4350920,,,,,,,,,,,,0.0,,,0.0,,
CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,CID16007694,,,,,,,,,,,,,,,0.0,,
N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1,CID661062,,0.0,,,,0.0,,,,,,0.0,,,,,
CCCn1c(O)c(C(=O)NC)c(=O)c2c1CCCC2,CID661061,,,0.0,0.0,,,,,,,,0.0,,,,,
Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12,CID661067,,,0.0,,0.0,,,0.0,,,0.0,,,,,,
Cc1nn(CC(=O)NCc2cccnc2)c(=O)c2ccccc12,CID661064,,,,0.0,,,,,,,0.0,,0.0,,0.0,,
O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3,CID2983124,,,0.0,,,,,,,0.0,,0.0,,,0.0,,
COc1ccc2c(c1)CCc1c(C(=O)N3CCOCC3)noc1-2,CID3236680,,,,,,,,0.0,,,,,0.0,,0.0,,
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1,CID2972134,,,,,,,,,,,0.0,,0.0,,,0.0,0.0
Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1cccnc1,CID838450,,,,,,,,,,,,,,0.0,0.0,,
CC1CCCCC1NC(=O)COC(=O)c1ccccn1,CID3155683,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccccc1C1CC1)c1cccs1,CID804075,,,,0.0,0.0,,0.0,0.0,,,,,,,,,
CCOC(=O)c1c(N2CCCCC2)c2ccccc2[nH]c1=O,CID913206,,,,,,,,,0.0,,0.0,,,0.0,,,
CCN(CCCNC(=O)CCCN1C(=O)COc2ccc(C)cc21)c1cccc(C)c1,CID3245304,,,,,0.0,,,0.0,,,,,,,,,
Cc1ccc(C2=N/C(=C/N3CCOCC3)C(=O)O2)cc1,CID3245307,,,,0.0,,,,,,0.0,0.0,,,,,,
CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCC2CCCO2)c1,CID16193357,,,,,,,,,,,,,,0.0,,,
CCCC1=C2C(=NC(N)=C(C#N)C2c2ccoc2)ON1,CID5771370,,,,,,,,0.0,,,,,,,,,
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)c(C)c1,CID5771378,,,,,,0.0,0.0,,,,,,,,,,
O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,CID1071222,,,,,,,,,0.0,,,,,,,,
O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCC1,CID4116922,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc2ccccc12,CID3807765,,,,,,,,,0.0,,0.0,,,,,,
c1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1,CID3121948,,,,,,,,,,,,,,0.0,,,
O=C(c1sc2ccccc2c1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,CID3835686,,,,,0.0,,,,,,,,,,,,
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC,CID3930852,,,,,,,,,,,,,,0.0,,,
Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCOCC1)CN2,CID667038,,,,0.0,,,,,,,,0.0,0.0,,,,
O=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCC2,CID667039,,,,,,,,0.0,,0.0,0.0,,0.0,,,0.0,0.0
Cc1ccc(S(=O)(=O)NC2=NCN(Cc3cccnc3)CN2)cc1,CID667031,,,0.0,0.0,,,,,,,,,,,,0.0,
CCOC1OC(C(=O)NCc2ccccc2)=CC(c2cn(C(C)=O)c3ccccc23)C1CCCO,CID6668510,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1,CID2987368,,,,,,,,,,,,,,,0.0,,
CCSc1ncc(/C=N/Nc2ccccc2)n1C,CID2765726,,,,,,,,,,,,,,,0.0,,
COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1,CID1156602,,,,,,,,,,0.0,,,,,,,
CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1,CID16187107,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O,CID2962707,,0.0,,0.0,,,,,0.0,,,,,,,,
S=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2,CID2390665,,,,,,,,,,,,,,0.0,,,
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21,CID1191191,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,,0.0,
O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,CID2391135,,,,,,,,,,,,,,0.0,,,
C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1,CID3216694,,,,,,,,,,,,,,,0.0,,
CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,CID4252651,,,,,,,,,,,,,,,0.0,,
CCn1c(-c2ccc3ncccc3c2)n[nH]c1=S,CID1480702,,,,,,0.0,,,,,,,,,,,
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)n1,CID1371146,,,,,,0.0,,,,,,0.0,,,,0.0,0.0
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1cccnc1,CID3211142,,,,,,,,,,,,,,0.0,,,
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1,CID1045636,0.0,,,,,,,,,,,,,,,,
CCCCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1,CID3147040,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,CID2079436,0.0,,,,0.0,,,,,0.0,,,,,,0.0,0.0
COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC,CID5195681,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1,CID2903883,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,CID2974795,,,,,,,,,,,,0.0,,,,,
Cc1cccc2nc(Cn3c(=O)n(CCCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12,CID3240225,0.0,,,,,,,,,,,,,,,,
Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,CID1468188,,,,,,,,,,,,0.0,,0.0,,,
O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1,CID2325816,,0.0,0.0,,,0.0,,,,,,0.0,,,,,
COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccnc1,CID2332522,,,,,0.0,,0.0,,0.0,,,,,,,,
CCc1cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n(C)n1,CID16187961,,,,,,,,,,,,,,,0.0,,
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,CID649771,0.0,,,,,,,0.0,,,,,,,,,
COc1ccc(CCNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC,CID649772,0.0,,,,,,,,,,,,,,,,0.0
COc1cc(C)nc(N2CCCC(C(=O)NC3CCC(C)CC3)C2)n1,CID649779,,,,0.0,,0.0,,,,,0.0,,,,,,
Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)ccc1-n1cnnn1,CID649778,,,,,,,,0.0,,,,,,,,,0.0
O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1,CID6535834,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)c1cnccn1,CID841630,,0.0,,0.0,,,,,0.0,,0.0,,0.0,,,,
FC(F)(F)c1cnc(-c2cnc(-c3cccnc3)nc2)c(Cl)c1,CID1483825,,,,,,,,,,,,,,0.0,,,
CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,CID2161627,,0.0,,,,,,,,0.0,,0.0,,,,,0.0
CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,CID3239453,,0.0,,,,0.0,,,,,,,,,,0.0,0.0
O=C1c2ccccc2NC2CCCCCN12,CID3239451,,,,0.0,,,,,,,,,,,,0.0,
N#CC(C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)=C1Nc2ccccc2N1,CID5677269,,,,0.0,,,,,,,,,,,,,
N#CC(C(=O)COC(=O)CCC1CCCCC1)=C1Nc2ccccc2N1,CID5677264,,,,,,,,,,,,0.0,,,,,
CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,CID11957615,,,,,,,,0.0,,,,,,,,,
O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23,CID977518,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(NCc1ccc2c(c1)OCO2)c1c(O)n2c3c(cccc3c1=O)CCC2,CID652530,0.0,,,,,,,0.0,0.0,,,0.0,,,,,
O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,CID1475369,,,,,,,,,,,,,,0.0,,,
Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C,CID652534,,,,,,0.0,0.0,,,,,0.0,0.0,,0.0,0.0,
Cc1noc(C)c1C(=O)Nc1cccnc1,CID1247566,,0.0,0.0,,,,,,0.0,,,,0.0,0.0,,,
O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O,CID655080,,,0.0,,,,0.0,0.0,,,,,0.0,,,0.0,
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1OC,CID1075715,,0.0,,,0.0,,,,,,0.0,,,,,,
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O,CID2991565,,0.0,,,,,,,,,,,0.0,,,,0.0
CCOC(=O)c1c(N/N=C/c2ccncc2)n[nH]c1C,CID2729921,,,,,,,,,,,,,,,0.0,,
CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C,CID2511223,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1,CID2380799,,0.0,,,,,0.0,,,0.0,,,0.0,,,0.0,0.0
O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1,CID2946767,0.0,,,,,,0.0,0.0,0.0,,,0.0,,,,,
O=C(NCSc1ccnc(SCNC(=O)c2ccccc2)n1)c1ccccc1,CID1097484,,,,,,,,,0.0,0.0,,,,,,,
O=C1C=CC(=C2NC(c3ccncc3)=C(c3ccc(F)cc3)N2)C=C1,CID5353940,,,,,,,,0.0,,,,,,,,,
COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1,CID1446072,,,,,,,,,,,,0.0,,,,,
CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCc2ccccc21,CID5309323,,,,,,,0.0,,,,,,,,0.0,,
Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ccc21,CID5309321,,0.0,,,,,,0.0,,,,,,,,0.0,
CC(=O)c1ccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)cc1,CID5063387,,,,,,,,,,,,,,,0.0,,
COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1,CID5309327,,,,0.0,,,,0.0,,,0.0,,,,,,0.0
CCCN1C(=O)c2cc(C(=O)Nc3ccccc3CC)ccc2C1O,CID5309326,0.0,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,CID5309324,0.0,,,,,,,0.0,,,,,,,,,0.0
Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1,CID5309329,,,0.0,,,,0.0,,,,,,,,,,0.0
O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1cccnc1,CID5309328,0.0,0.0,0.0,0.0,,,,,,,,,,,,0.0,
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccs2)c1C,CID3244846,,0.0,,,0.0,,,,,,,,,,,,
CC(=O)Nc1cc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)ccc1C,CID2934084,,,,,,0.0,,,,,,,,,,,
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1,CID2112990,,,,,,,,,,0.0,0.0,,,,,,
Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C,CID7206276,,,,,,,,,,,,,,0.0,,,
Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1,CID1292163,0.0,,,0.0,,,0.0,0.0,1.0,,,0.0,,,,,
CCCN(CCC)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,CID3245121,,,0.0,,0.0,,,,,,,,,,,,
COc1ccc(C2C/C(=C3\C(=O)C=C(C)OC3=O)NCCS2)c(OC)c1,CID5310849,,,,,,,,0.0,,0.0,,,,,,,
Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccccc31)N1C(=N2)Sc2ccccc21,CID2998850,0.0,0.0,,0.0,,,0.0,,,,,,,,,,
Fc1ccc2nc3n(c2c1F)CCCCCC3,CID2325023,,,,,,,0.0,,,,,,,,,0.0,
c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1,CID2325026,,,0.0,0.0,,0.0,,0.0,,,,,0.0,,0.0,,
CCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1,CID3894597,,,,,,,,,,,,,,0.0,,,
OC1(c2cn(Cc3ccccc3)nn2)CCCCC1,CID651657,0.0,0.0,,,,,0.0,,,,,,,,,,
O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1,CID651658,0.0,0.0,,,,,0.0,0.0,,,,,0.0,,,0.0,0.0
COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1,CID3493315,,,,,,,,,,,,,,,0.0,,
O=C(O)CCn1[nH]c(=O)ccc1=O,CID543990,,,,,,,,0.0,,,,,,,,,
O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccn1,CID1826320,,,0.0,,0.0,,,0.0,,0.0,,,0.0,,,0.0,
CCCCS(=O)(=O)NC1=NCN(CCO)CN1,CID3240469,,,,,,,,,,,,,,,,0.0,
O=C(Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1)c1ccco1,CID647777,,,,,0.0,,,0.0,,,,,,,,,
O=C(NC1=NCCS1)c1cc(-c2ccccc2)nn1-c1ccccc1,CID2114594,0.0,,,,,,0.0,0.0,,,,,,,,,
O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1,CID991780,,,,,0.0,,0.0,,,,0.0,,,,0.0,,
CN1CCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1,CID5389444,,0.0,,,,,,0.0,,,,,,,,,
O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,CID1035367,,,,,,,,,,,,0.0,,,,,
O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,CID396879,0.0,,,,,,0.0,,,0.0,,,,,,,0.0
Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C,CID1218199,,,,,,,,,,,,,,,0.0,,
Oc1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1,CID1027088,,,,,,,,,,,,,,,0.0,,
O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C(=O)C2CCCO2)CC1,CID2965530,0.0,,,,,,,,,,,,,,,,
Nc1ncnc2nc(N3CCN(C(=O)c4ccccc4)CC3)[nH]c12,CID646253,,0.0,0.0,,,,,,,,,,,,,,
CC(C)c1nc(C#N)c(NCCCn2ccnc2)o1,CID646252,,,,,,,,0.0,,,,0.0,,,,,
O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,CID646250,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,0.0,0.0
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COc2cccc3cccnc23)cc1,CID2358291,,,,,,,,,,,,,,,0.0,,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C,CID2999334,,0.0,,0.0,,,,,,,,,0.0,,,,
O=c1cc(-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,CID343283,0.0,0.0,0.0,,,,,,,,,,0.0,,,,0.0
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3,CID2999336,,,0.0,,,,,,0.0,0.0,,0.0,,,0.0,,
COc1cc(CC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,CID2999339,,,,,,,0.0,0.0,,0.0,0.0,,,,,,
O=C(COC(=O)c1cccs1)NCC1CCCCC1,CID2338015,,,,,,,,,,,,,,0.0,,,
O=C1C2C3CCCN3C3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1cccc2ccccc12,CID9551742,,,,,,0.0,,,,,,,,,,,
Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2,CID3225082,,,,,,,,,0.0,,,0.0,,,,,
O=C(NCc1cccs1)c1cc(-c2cccs2)on1,CID3238191,,,,,0.0,0.0,,,,0.0,,,1.0,,,0.0,
Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC1,CID3236337,,,,,,0.0,,,0.0,,,,,,,0.0,
CC12CC(NC(=O)N1c1cccc(C(=O)Nc3ncn[nH]3)c1)c1ccccc1O2,CID3236336,,,0.0,,,,,,,,,,,,,,
CN1C(=O)CSc2ccc(NC(=O)NCc3ccco3)cc21,CID3236335,,,,,0.0,,0.0,0.0,,,,,0.0,,,,
CCC(CO)N/C=C1\C(=O)CCC(C(=O)c2ccccc2)C1=O,CID2882451,,,0.0,,0.0,,,,,0.0,,,0.0,,,,
O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCC1CCCO1,CID3241860,,,,,,,,0.0,,,,,,,,,
CC12CC(NC(=O)N1c1cccc(C(=O)NCc3ccc4c(c3)OCO4)c1)c1cc(Cl)ccc1O2,CID3241863,,,,,,,0.0,,,,,,,,,,
CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,CID3241865,,,,,,,,,,,,0.0,,,,,
C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C,CID2549945,,0.0,,,0.0,,0.0,,,,,,0.0,0.0,,,
CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O,CID1228655,,,,,,,,,,,,,,0.0,,,
Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21,CID598160,,,,,,0.0,,,,,0.0,,,,,,
CN1C(C)(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C,CID1072674,,,,,,,,,0.0,,,0.0,,,,0.0,
Cc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1,CID656269,,,,,,,0.0,,,,,,0.0,,,,
Clc1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1,CID2842931,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,CID2108743,,,,,,,,,0.0,,,,,,,0.0,0.0
CCOC(=O)C1CCCN(c2c(NCCN(CC)c3ccccc3)c(=O)c2=O)C1,CID9550430,,,,,,,,,,,,0.0,,,,,
O=C(CNS(=O)(=O)c1cccc2nonc12)NCc1ccc(F)cc1,CID3245978,,0.0,0.0,,,,,,,,,,,,,,
N/C(=N\OCC(=O)Nc1cccc2ccccc12)c1nonc1N,CID2927420,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccccc1F,CID2536282,,,,,,,,,,,,,,,0.0,,
O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,CID565354,,,,,,,,,0.0,,,,,,,,
CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,CID2193181,,,,,,,,0.0,,0.0,,,,,,,0.0
O=[N+]([O-])NC1=NCN(Cc2ccco2)CN1Cc1ccco1,CID703125,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1,CID1001683,,,,,,,,,,,,0.0,,,,,
CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O,CID3245499,0.0,,,,,,0.0,,,,,,,,,0.0,
CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)CC1,CID3245495,,,,,,,,0.0,,,,,,,,,
COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1,CID3245490,0.0,,,,,,,,,,,,0.0,,,,
CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,CID3245493,,,,,,,,,,0.0,,,,,,,
COc1ccc2c(c1OC)C(=O)N(c1ccc3c(c1)CCC3)C2=O,CID890490,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0,
Cc1ccc2c(CSc3nncs3)cc(=O)oc2c1,CID2532053,,,,,0.0,0.0,,,,0.0,,,,,,,
CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O,CID827719,,,,,,,,,,,,,,0.0,,,
O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1,CID2090761,,,,,,0.0,,,,,,,,,,,
CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,CID2926370,,,,0.0,0.0,,,,,,,,,,,0.0,
O=c1nc(-c2cccnc2)[nH]c2ccccc12,CID703784,,0.0,,,,,,,,,0.0,0.0,,0.0,0.0,,
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,CID2470203,,,,,,,,,,0.0,,,,,,,
CC(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,CID3215661,,,,,,,,,,,0.0,,,,,,
CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1,CID576458,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc(-c2ccncc2)cs1)c1ccco1,CID2081288,,0.0,,,,,,0.0,,,,,0.0,,,0.0,0.0
CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21,CID698314,,,,,,0.0,0.0,,,,,,,,,,0.0
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,CID2128689,,,0.0,,,,,,,,,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1,CID2978668,,,,,,,,,,0.0,,,,,,,
Cc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)nc1,CID604887,,,,,,0.0,,,,,,,,,,,
CC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,CID2890045,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC,CID3178951,,,,,,,,,,,,0.0,,,,,
COc1ccc(/C=N/n2cnnc2)cc1COc1ccc(NC(C)=O)cc1,CID5348496,,,,,,0.0,,,,,,,,,,,
C/C(=N\NC(=O)c1cccnc1)c1cc2ccccc2o1,CID4836872,,,,,,,,,,,,,,,0.0,,
Cc1ccsc1/C=N/N1CCOCC1,CID2378108,,,,,,,,,,,,,,,0.0,,
O=C1CC(c2ccccc2)N2NC(NC(=O)C3CCCO3)=NC2=N1,CID5389850,,,0.0,,,,0.0,,0.0,0.0,,0.0,,,,,
O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccc(Cl)cc1,CID2126689,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1,CID2674365,,,,,0.0,,,,,,0.0,0.0,,,,0.0,
O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2,CID2100211,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,
COc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1,CID16190521,,,,,,,,,,,,,,,0.0,,
Cc1sc2nc(-c3ccco3)oc(=O)c2c1C,CID786564,,,,,,,,,0.0,0.0,0.0,,,,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,CID2946220,,,,,,,,,,0.0,0.0,,,,,,
CS/C(=N\Cc1ccc(F)cc1)NS(=O)(=O)c1cccs1,CID2354069,,,,,,,,,,,,,,0.0,0.0,,
CS/C(=N\Cc1cccnc1)NS(=O)(=O)c1cccs1,CID2354065,,,,,0.0,,,,,,,,,0.0,0.0,,
COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,CID2174070,0.0,,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,
C=CCn1c(Sc2ccc(S(=O)(=O)NCCCN(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1,CID4969403,,,,,,,,,0.0,,,,,,,,
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1,CID1336737,,,,,,,,,0.0,,,,,,,,
CC1=C(C(=O)Nc2ccccc2)SCCO1,CID21307,,,,0.0,0.0,,0.0,,,0.0,,,,,,,
N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCC2,CID1882779,,,,,,,,,0.0,,,0.0,,,0.0,0.0,0.0
O=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1,CID991488,,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,
CCSc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1,CID2930694,,,,,0.0,,,,,0.0,,,,,,,
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCC1=CCCCC1,CID3000147,,0.0,0.0,,,,,0.0,,,,,,,,,
O=C(Nc1ccccc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1,CID1010528,,,,,,0.0,,,,,,,,,,,
Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,CID3000140,,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,0.0,0.0
O=C(NCc1ccncc1)c1nnc(Cc2c(F)cccc2Cl)o1,CID666624,0.0,0.0,,,,,0.0,,,0.0,,,,,,,
CCN1C(C#N)=C(C#N)N=C(C)CC1(C)C,CID1472941,,,,,,,,,,,,,,0.0,,,
CC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O,CID666626,,0.0,,,,0.0,0.0,,,,,0.0,,,,,
O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,CID3239561,0.0,,,,,,,,0.0,,0.0,,,,,0.0,
C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1,CID708047,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccn1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,CID3245807,,,,,0.0,0.0,,,,,,,,,,0.0,
O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1,CID3245805,,0.0,,,,,,0.0,,,,,,,,0.0,
CCOC(=O)c1ccc2nc3c(cc2c1)CCS3,CID3245803,,,0.0,,0.0,0.0,,,,,,,,,,,0.0
Cc1ccc2nc(CSc3nnc(-c4ccco4)n3-c3ccccc3)cc(=O)n2c1,CID2078499,,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,
COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,CID12004960,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2c(c1)OCO2)N1CCCC1,CID785832,,,,,,0.0,,,0.0,,,,,,,,
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCc2ccccc21,CID2213760,,,0.0,,0.0,,,,,,,,,,,,
CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O,CID5391770,,0.0,,,,0.0,,0.0,,,,,0.0,,,,
CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1,CID2330711,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,,0.0,0.0
COc1ccc(NC2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1,CID2983089,,,0.0,,,,,,,,,,,0.0,0.0,,0.0
CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,CID4968353,,,,,,,,,,,,,,,0.0,,
CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,CID631597,,,0.0,,,,,0.0,0.0,,,,,0.0,,,
O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23,CID2981828,,,,,,,,,,0.0,0.0,,0.0,,,0.0,
Brc1ccc(-c2noc(CCc3ccccc3)n2)o1,CID718812,0.0,,,,,,0.0,,,,0.0,,,,,,
Clc1ccc(-c2nnc(SCc3ccon3)o2)c(Cl)c1,CID711992,,0.0,,,,,,,,,,0.0,,,,,
COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1,CID891955,0.0,0.0,,0.0,,,,,,,,,,,,,0.0
CN1C2CCC1CC(OC(=O)CCN1CCCC1)C2,CID580038,,,,0.0,,,,,,,,,,,,,
CC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O,CID2847380,,,,,,,,,,,0.0,,,,,,
Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1,CID2326681,,,,,,,,,,,,,,0.0,,,
CCN1/C(=C\C=C\c2n(CCCS(=O)(=O)[O-])c3cc(C#N)ccc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21,CID5337587,,,,,,0.0,,,,,,,,,,,
O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O,CID666372,0.0,,,,,,,,,,,,,,,,
CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1,CID1432744,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,CID2332695,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1,CID1263400,,,,,,,,0.0,,,,,,,,,0.0
CCCCCCNCCn1cnc2c(N)ncnc21,CID2039181,,,,,,,,,,0.0,,,,,,,
Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O,CID4199276,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,CID3239554,0.0,,,,,,,,,0.0,,,,,,,0.0
O=C(N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccn1,CID1813817,,,,,,0.0,,,,,,,,,,,
FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12,CID687922,,,,,,,,,,,,0.0,,,,,
Clc1cccc(/C=N/Nc2ncnc3ccccc23)c1,CID3776711,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)c2cc(C(=O)NNc3ccccc3)c(=O)n(-c3ccccc3)c2C1,CID4151364,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OCC)C1c1ccccc1,CID2738061,,,,,,,,,,0.0,0.0,,,,0.0,,
Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,CID1250728,,0.0,,0.0,,,,0.0,,,,0.0,,,,0.0,0.0
O=C1C(O)CC2c3ccccc3CC3(CCCC3)N12,CID4536409,,,,,,,0.0,,,,,,,0.0,,,
C=CCn1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1=O,CID1483572,,,,,,,,,,,,,,0.0,,,
COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1,CID663747,,0.0,,0.0,,,,,,,,,,,,,
O=C(CCC(=O)N1CCCC1)Nc1nnc(C2CCCCC2)s1,CID663749,0.0,,,,0.0,0.0,,0.0,0.0,,,,,,,,
Cn1cnnc1SCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,CID664295,,,,0.0,0.0,,,,,,0.0,,0.0,,0.0,,
Cn1c2ccccc2c2nn(-c3ccccc3)c(=O)cc21,CID664293,0.0,,,,,,,,,,,,,,,,
O=C(CCC1CCCCC1=O)c1ccccc1,CID2751330,,,,,,,,0.0,,,,,0.0,0.0,,,
O=C(NCC1CCCO1)C1CCCN(c2ncccn2)C1,CID648367,,,0.0,,,,,,,,,,,,,,
COc1nc2c(C)cccc2cc1-c1noc(-c2ccncc2)n1,CID665741,,0.0,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1,CID1314906,0.0,,,0.0,,,,,,,,,,,,,0.0
O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,CID1261800,,,,,,,,,,,,,,0.0,,,
C=C(C)c1cccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)c1,CID1361234,,,,,,,,,,,,,,,0.0,,
CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ncn[nH]1,CID3098329,,,,,,,,,,,,,,0.0,,,
Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)oc1C,CID648308,,0.0,,0.0,,,,,,,,0.0,0.0,,,,
Cc1ccsc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,CID648304,0.0,,0.0,,0.0,,,,0.0,0.0,0.0,,,0.0,,0.0,0.0
CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,CID648300,,,,0.0,,,,0.0,,,,,,,,,
O=C(Cn1c(C(=O)N2CCN(C3CCCC3)CC2)cc2sccc21)c1ccccc1,CID650851,0.0,,,0.0,,,,,,,,,,,,,0.0
O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2,CID650857,0.0,,,0.0,0.0,0.0,,0.0,,,,,,,,,0.0
O=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O,CID650854,,,,0.0,,,,0.0,,,,0.0,0.0,,,0.0,
COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,CID650855,0.0,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,,0.0
O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2,CID2956027,0.0,,0.0,,,,,,,,,,,,,,0.0
c1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1,CID3241963,,,,,,,,,,,0.0,,,,,,
CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(CSc2ccccn2)c1,CID3704963,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(C)nc2nonc2c1N,CID682606,,0.0,,,,,0.0,,,,,,,,,,
Cc1nn2c(-c3ccccn3)ccnc2c1Br,CID1482609,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ccc2ccccc2c1)Nn1cnnc1,CID2359098,,,,,,,,,,,0.0,,,,,,
CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1,CID3589270,0.0,,0.0,,0.0,,,0.0,,,,,,,,,
FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1,CID3228652,,,,,,,,,0.0,,,,,,,,
Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1,CID766762,,,,,,,,,,,,,,,0.0,,
O=C(NCCN1CCOCC1)c1cc2ccccc2[nH]1,CID2219275,,,,,,,0.0,,,0.0,,,,,,0.0,
Cn1nc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c2ccccc2c1=O,CID2024843,,,,,,,,,,0.0,,,0.0,,,,0.0
Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1,CID2998575,0.0,,0.0,,,,,,,,,,,,,,0.0
Cc1c(NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,CID2320541,,,,,,0.0,,,,,0.0,,,,,,
CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC,CID2999649,0.0,,0.0,,,,,0.0,,,,,,,,0.0,
CC1=C(C(=O)NCc2ccccc2)C(c2cccnc2)N2NC=NC2=N1,CID5390058,,0.0,,,,,,,,,,,,,,,
CCN1C(=O)/C(=C/Nn2cnnc2)SC1=S,CID5390057,,0.0,0.0,,,,,,,,,,,,,,
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1,CID647454,,,,,0.0,,,,,,,,0.0,,,,
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)CN1CCCCC1,CID647452,,,0.0,0.0,,,,,,,,,,0.0,,,
CC1=CC(=O)/C(=C2\C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C=C1C,CID5390050,,,,0.0,,,,0.0,,,0.0,,,,,,
CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C,CID805223,,,,,,,0.0,,0.0,,0.0,,0.0,,1.0,0.0,
CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1,CID650873,0.0,,,,,0.0,0.0,,,,0.0,,,,,0.0,
COc1ccc(C)cc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=N,CID4436362,,,,,,,,,,,,,0.0,,,,
Cn1ccnc1SCC(=O)c1cc2ccccc2o1,CID2998578,,,,,,,,,,,,0.0,0.0,,0.0,,
O=c1cccc2n1CC1CC2CN(Cc2ccc3c(c2)OCO3)C1,CID2857390,,,,,,,,,,0.0,0.0,,0.0,,,,
O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1,CID719330,,,,,,,0.0,,,0.0,,,0.0,,,,
O=C1CC(c2ccc3c(c2)OCO3)CN1,CID659516,,0.0,,,,0.0,,,,,,,,,,,
C=CCN1CC2CC3(COc4cc(C)cc(C)c4)C=CC2(O3)C1=O,CID659517,,,,,,,0.0,,,,,,,,,,0.0
O=C(c1ccc(-n2cnnn2)cc1)N1CCOCC1,CID659510,,0.0,,0.0,,,,0.0,,,,,,,,,
CC1(C)CC(=O)C(C(c2ccncc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,CID659511,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=O,CID584018,,,,,,,,,,,,,,0.0,,,
CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21,CID2513736,,,,,,,,,,,,,,,0.0,,
c1ccc2c(c1)CCN2CCN1CCc2ccccc21,CID379086,,,,0.0,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccnc1,CID724151,,,,,,,,,,,0.0,0.0,,,,,
CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21,CID3124490,,,,,,,,,,0.0,,0.0,,,,,
O=C(O)c1ccccc1SC1CC(=O)N(C2CCCCC2)C1=O,CID2937638,,,,,,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl,CID5171630,,,,,,,,,,,,0.0,,,,,
O=S(=O)(NCC1CCCO1)c1ccc(Br)s1,CID2948489,,,,,,,,,0.0,,,,,,,0.0,
Cc1cc(N2CCN(c3nc(N4CCOCC4)nc4ccccc34)CC2)c2ccccc2n1,CID1263872,,,,,,,,,,0.0,,,0.0,,,,
O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2,CID678598,,,,,,,,,,,,,,0.0,,,
O=C1OC(Nc2nc3ccccc3s2)c2ccccc21,CID650030,,,,,0.0,0.0,,,,,,0.0,,,,,0.0
S=C(NCCc1ccc(Cl)cc1)NCc1ccco1,CID2954053,,,,,,,,,,,,,,,0.0,,
Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21,CID977104,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,0.0,,
O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21,CID2532528,,,,0.0,0.0,,,,0.0,,,,,,,,
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccccc2)n1,CID1341093,,,,,,,,,0.0,0.0,0.0,,,,,,
CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1,CID2477274,,,,,,,,,,,,,,,0.0,,
O=S(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,CID2998926,,,0.0,,0.0,,0.0,,,,,,,,,,
Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3ccccn3)cc12,CID2998927,0.0,0.0,,,,,0.0,,,,,,,,,,
CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,CID2998924,0.0,,0.0,,,,0.0,,,0.0,,,,,,,
O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc2c(c1)OCCO2,CID2998925,,,0.0,,,,,,0.0,,,,0.0,,,0.0,
Cc1ccccc1Nc1nc(N)nc(COC(=O)C(NC(=O)c2ccco2)C(C)C)n1,CID2998922,,0.0,,,,,,,,0.0,,,,,,,
O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,CID2998923,,,,,0.0,,,,0.0,0.0,,,,,,,
Cc1cc(C(=O)CSC(C)c2nc(=O)c3ccccc3[nH]2)c(C)n1C,CID2998920,,0.0,,,0.0,,,,,,0.0,0.0,,,,,
OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1,CID2998921,,,,0.0,,,,,0.0,,,,,,,,
O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1,CID3238263,,,,,0.0,,,,,,0.0,,,,,,
Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1,CID3238262,,0.0,,,0.0,,,,,,,,,,,,
COC(=O)c1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)o1,CID2998928,,,0.0,,,0.0,,0.0,,0.0,,,,,,,
Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,CID3238264,0.0,0.0,0.0,,,,,,,,,,,,,,
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1,CID2112813,0.0,,,,,,,,,,,,0.0,,,0.0,
O=C(Cn1nnc2ccccc2c1=O)NCc1ccc(Cl)cc1,CID3341369,,,,,,,,,,,,,,,0.0,,
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccn3)CC2)c1,CID1080842,0.0,0.0,,,,,,,,,0.0,,0.0,,,,
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCCC4C3)n2)cc1,CID2946036,0.0,,,,0.0,,,,,,,,,,,,
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1,CID2243014,,,,,,,,,,,,0.0,,,0.0,,
Cc1csc(NC(=O)CSc2nnc(C)n2Cc2ccco2)n1,CID646196,0.0,,,0.0,0.0,0.0,,,0.0,0.0,,,,,0.0,,
CC1=C(C(=O)OC(C)C)C(c2ccncc2)N2NC=NC2=N1,CID5711760,,,0.0,,,,,,,,,,,,,,
O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CN1CCOCC1,CID646199,,,,,,0.0,0.0,0.0,,0.0,,,,,,,
O=C(Cn1cncn1)N/N=C/c1ccc(Cl)cc1,CID948040,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccs1,CID653560,0.0,,,0.0,0.0,,,0.0,,,,,0.0,,,0.0,
CCc1nnc(NC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)s1,CID653565,,,,,,0.0,,,0.0,0.0,,,,,,0.0,0.0
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1,CID653564,,0.0,,,,,,,0.0,0.0,0.0,0.0,,,,0.0,0.0
O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccco2)n1)c1ccco1,CID2382030,,,,,,,,,,,,,,,0.0,,
NC(=O)N1OCC2COc3ccc4ccccc4c3C21,CID2766884,,,,,,,,,,0.0,,,,,,,
CC1CSc2nc3sc4c(c3c(=O)n21)CCCC4,CID2882681,,,,,,,,,0.0,,,,,,,,
O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21,CID506610,,,,,,0.0,,,,,,,,0.0,,,
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,CID5342,,,,,,,,0.0,,0.0,,,,,,,
c1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1,CID2895653,,,0.0,,0.0,,0.0,,,,0.0,0.0,,,,,
CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1,CID2162305,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1,CID3236417,,,,,0.0,0.0,,,,,,,,,,,
CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1,CID3236414,0.0,,,,,,,0.0,0.0,,0.0,,,,,,0.0
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1,CID3236415,,,0.0,,0.0,0.0,,0.0,,,,,,,,,
O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CC1,CID3236411,,,,,,,,,,,,0.0,,,,,
COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC,CID3236418,,,,,,,,,0.0,,,,,,,,
c1cnc(NC2CCCCCC2)nc1,CID868191,,,,,,0.0,,,,,,0.0,,,,,
Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)CCO3)c1,CID16191944,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,CID3195264,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1,CID997311,,,,,,,,,,,,,,0.0,,,
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1,CID2367657,0.0,,,,,,,,0.0,,,,,,,,
O=C1NCC(=O)N(Cc2ccccc2)/C1=C/c1ccccc1,CID5524198,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nnn(CC(=O)Nc3cccc4c3CCCC4)n2)o1,CID649498,,,0.0,,,,,,,,,,0.0,,0.0,,
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N,CID2093934,,,0.0,,0.0,,,0.0,,0.0,,,,,,,0.0
CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2,CID2222315,,,,,,0.0,,,,,,0.0,,,,,
COC(=O)NC1CSCC1OC(=O)CCN1C(=O)c2ccccc2C1=O,CID3237767,,,,,,,,,,,,,,,,0.0,
CC1CCCN(c2nc3ccsc3c(=O)s2)C1,CID3237764,,,,,0.0,,,,,,,,0.0,,,,
CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1,CID3237763,,,0.0,,0.0,0.0,,,,,,,,,,,
O=C(CCn1cccc1)NC1CCCc2ccccc21,CID3237762,,,,0.0,0.0,0.0,,,,0.0,,,,,,0.0,
CCOc1ccc(CCNC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)cc1OCC,CID4613936,0.0,,,,,,,,,,,,,,,,
Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1,CID3237768,,,,,,,,,,,0.0,,,,,0.0,
Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1,CID2434535,,,,,,,,0.0,,,,,0.0,,,,
O=C/C(=N\Nc1ccccc1)C(=O)c1cccs1,CID574132,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1,CID1080067,,,,,,,0.0,,,,,,0.0,,,0.0,0.0
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,CID1288978,,,,,,0.0,,,,,,,,,,,
O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1)c1cccs1,CID1918497,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)NCC2CCCO2)n(-c2ccccc2)n1,CID5214846,0.0,0.0,,,,,,,,,,,,,,,
Cc1cc2oc(C(=O)N(Cc3ccco3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,CID666906,,,,,,,,,,,,,0.0,,,,
O=C(CN1CCOc2ccccc21)N1CCC(Cc2ccccc2)CC1,CID5214840,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)NC(=S)NC1=O,CID6620751,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccco1,CID2362105,,,0.0,,,0.0,,,0.0,0.0,,,,,,,
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,CID1290664,,,,,,,,,,,,0.0,,,,,
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2C,CID2999623,,0.0,,0.0,,,,,,,,,0.0,,,,0.0
Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)no1,CID3244083,,,0.0,,,,0.0,0.0,,,0.0,,0.0,,,,
CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)ccc21,CID16189594,,,,,,,,,,,,,,0.0,,,
O=C1CCC/C(=N\NC(=O)NC2CCCCC2)C1,CID5100919,,,,,,,,,,,,,,,0.0,,
O=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,CID1278597,,,,,0.0,,,,,0.0,,,,,,,0.0
COc1ccc(C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCCC1,CID2679232,,,,,,,,,,,,,,0.0,,,
O=C(NCCc1ccccn1)c1n[nH]c(=O)c2ccccc12,CID2537291,,0.0,,0.0,,0.0,,,,,,,0.0,,,,
c1ccc2sc(C3CCN(Cc4nnnn4Cc4ccc5c(c4)OCO5)CC3)nc2c1,CID1430857,,,,,,,,,,,0.0,0.0,,,,,
CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1,CID1286715,,,,,,,0.0,,,,,,0.0,,,,
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)COC2=O,CID2973489,,,,,,0.0,,,,,,,,,,,
CS/C(=N\S(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1,CID2371428,,,,,0.0,,,,,,,,,0.0,,,
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccccc2)cs1,CID2371424,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1,CID2371427,0.0,0.0,,,0.0,,,0.0,,,0.0,,0.0,0.0,,0.0,
COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1,CID2978233,,,,,,,0.0,0.0,,,,,,,,,
Cc1nc(C)c(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)s1,CID16191551,,,,,,,,,,,,,,0.0,,,
C#Cc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)c1,CID2265830,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(NC(=O)Cn2nnc3ccccc32)sc2c1CCC(C)C2,CID645408,,0.0,,0.0,,0.0,0.0,,,,,,,,,0.0,
O=C(NCCN1CCOCC1)c1cn(CCc2ccccc2)nn1,CID645404,,0.0,0.0,0.0,,,,,,,,,,,,,
COC(=O)c1cc2c(cc1Cl)SC(NCCCN1CCOCC1)=NS2(=O)=O,CID2421423,,,0.0,,,,,,0.0,,,,,,,,
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1,CID2354347,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2ccccc12,CID917494,,,,,,0.0,,,0.0,,,,,,,,
Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1,CID651094,0.0,,,,0.0,,,,,,,,,,,,
O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,CID2525250,,,,0.0,,,,,,,,,,,,,
O=C(NC1CS(=O)(=O)CC1NCc1ccccc1)c1ccccc1,CID649145,,,,0.0,,,,,,,0.0,,0.0,,,0.0,
O=C1c2ccccc2C(=O)N1C/C=C/CN1C(=O)c2ccccc2C1=O,CID1551584,,0.0,0.0,,,0.0,,,,,0.0,,0.0,,,0.0,
CC(NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2)C12CC3CC(CC(C3)C1)C2,CID3637151,,,,,,,,,,,,,,,0.0,,
N#CCSc1nnc(C2CCCCC2)n1Cc1ccccc1,CID651090,,,,,,0.0,,,,,0.0,,,,,0.0,
CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1,CID5018183,,,,,,0.0,,,,,,,,,,,
C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12,CID5805700,,,,,,,,,,,,,,,0.0,,
Cn1cc(CN2CCC(C(O)CCc3ccccc3)CC2)c(-c2ccccc2F)n1,CID16190683,,,,,,,,,,,,,,0.0,,,
N#Cc1c(-c2ccco2)[nH]c(NCC2CCCO2)nc1=O,CID2978361,,0.0,,,,,,0.0,,,0.0,,,,,,
Cc1cc(=O)nc(SCC2(O)C3CC4CC(C3)CC2C4)[nH]1,CID660710,,0.0,,,0.0,,0.0,0.0,,,,,0.0,,,,0.0
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1,CID660711,0.0,,,,,,,,,,,,,,,0.0,0.0
COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,CID4140169,,,,,,,,,,,,,,0.0,,,
Cc1cc(N2CCN(C3CCCCC3)CC2)[nH]c2cccc(=O)c1-2,CID6324570,,,,,,,,0.0,,,,,,,,0.0,
O=C1C=CC(=c2[nH]c3n(/c2=N\c2ccc4c(c2)OCCO4)C=CNC=3)C=C1,CID6324571,,,,,,,,,,,,,,,,,0.0
Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1,CID6324572,,0.0,,,,,,0.0,,,,,,,,,
O=C1C(Cl)=CC=C/C1=C\Nc1cc(C(F)(F)F)ccc1N1CCCC1,CID5435348,,,,,,,,,,,,0.0,,,,,
O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1,CID2322142,,,,,,,,,0.0,,,,,,0.0,,
O=S(=O)(NC1=NCCCCC1)c1cccs1,CID2322147,,,0.0,,,,,,,,,,,,,,
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccs1,CID668548,,,,,,0.0,,,,,,,,,,,
COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccco1,CID2953142,,,,,,,,,,,,,,0.0,,,
O=C1/C(=C2/C=C(c3ccco3)NN2)C=Cc2ccccc21,CID5397214,,0.0,,,,,,,,,,,,,,,
O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1,CID3243577,,0.0,,,,,,,,,,,,,,0.0,
O=C(Nc1nncs1)C(Sc1ccccc1)c1ccccc1,CID2862025,,,,,,,,,,,,,,0.0,,,
N#CCN1CCN(CC(=O)Nc2cccc3ccccc23)CC1,CID937623,,,,,,0.0,,,,,,,,,,,
C1CCC2(CC1)C1=C(CCCC1)N=C1N=NNN12,CID5310672,,,,,,,,0.0,0.0,,,,,,,,
NC1=NC2=NC3=C(CCCC3)C3(CCCCC3)N2N1,CID5310676,,,,,,,,,,,,,0.0,,,,
Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)c(C)c1,CID1908174,,,,,,,,,,,,,,,0.0,,
O=N/C(=C1\NOC(=O)N1)c1ccccc1,CID5310674,,,,,,,0.0,,,,,,,,,0.0,
Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,CID2538696,,,,0.0,0.0,,,,,0.0,,,,,,,
CN(Cc1ccccc1)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1,CID1166189,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1,CID3239891,,,,,0.0,0.0,,0.0,,,,,,,,0.0,
CC1(C)Cc2c(sc3c2C(=O)NC(c2cccnc2)N3)CO1,CID662717,,,,,,,0.0,,,0.0,0.0,,,0.0,,0.0,
Cc1ccc(Cn2c(C(=O)NCCCN3CCOCC3)cc3sccc32)cc1,CID3239896,0.0,0.0,,,0.0,,,0.0,,,,,,,,,
O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cccs3)no2)C1,CID652744,0.0,,,,,,,,,,,,,,,,
Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,CID2085560,0.0,0.0,,,0.0,,,,,0.0,0.0,,0.0,,,0.0,0.0
CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,CID9551298,,,,,,,,,,,0.0,,,,,,
Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1,CID732488,,,,,0.0,,,,,0.0,,,,0.0,,,
Cc1cc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SC(C)C3)no1,CID4321220,,0.0,,,0.0,,0.0,,,,,,0.0,,,,
Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2,CID2951463,,,,,,,,,,,,,,,,,0.0
O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID1358608,,,,,,0.0,,,,,,,,,0.0,,
O=C(NN=C1CCN(Cc2ccccc2)CC1)C(O)c1ccccc1,CID4646737,,,,,,,,,,,,,,,0.0,,
CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,CID4963334,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccco1,CID2185797,,,,,,,,,,,,0.0,,,0.0,,
Cc1ccc(Nc2nc(Oc3ccc(OCc4ccccc4)nn3)nc(N3CCOCC3)n2)cc1,CID2983542,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2,CID2202776,,0.0,,0.0,0.0,,,,,,,0.0,0.0,,,1.0,
CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,CID2912934,,,,,,,,,,,,,,0.0,,,
O=C(/C=C/c1ccccc1)NC1CCCc2ccccc21,CID6047790,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(SCC(=O)N(CCO)CCO)n(C3CCCCC3)c(=O)c2c1C,CID1079156,,,,,0.0,0.0,,,,0.0,0.0,,,,,0.0,
CCOC(=O)C1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1,CID2905435,,,,,,,,,0.0,,,,,,,,
COC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2,CID1289651,,,,,,0.0,,,,0.0,,,,,,,
CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O,CID2416925,,,0.0,,,,,,,0.0,,,0.0,,,,
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O,CID5341284,,,,,,0.0,,,,,,,,,,,
COc1ccc(Cl)cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1,CID1294585,0.0,,,,,,,,,,,,,,,,0.0
COc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1,CID2204733,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,CID2235451,,,,,,,,,0.0,,,,,,0.0,,
Nc1nnc(CC(c2ccccc2)c2ccccc2)s1,CID937067,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1,CID3227271,,,,,,,,,,,,0.0,,,,,
CN(C(=O)CSc1nc(-c2ccc(F)cc2)cs1)C1CCS(=O)(=O)C1,CID2997945,,,,,0.0,,,,0.0,,0.0,,,,,,
CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1,CID2997944,,,,,0.0,,,,,0.0,,,0.0,,,,
O=C(COC(=O)c1ccc[nH]c1=O)NCC1CCCO1,CID2997947,,0.0,,,0.0,,,0.0,,,0.0,,,,,,0.0
O=C(Cc1ccsc1)NCC(c1ccco1)N1CCCCC1,CID2997946,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,,,,
Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,CID2997941,,,,,,,,0.0,0.0,,,,,,,,0.0
CCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)C1CCS(=O)(=O)C1,CID2997940,,,,,,,,,,0.0,,,,,,,
CCOC(=O)C1CCCN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)C1,CID2997943,,,0.0,,,,0.0,,,,,,,,,,
Cn1ccnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,CID2997942,0.0,,,,0.0,,,,,,,,,,,0.0,
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12,CID2997948,,,,,,,,,,,,,,,,0.0,
O=C(NCC1COc2ccccc2O1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,CID3242033,,,,,0.0,,,,,,,,,,,,
COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12,CID3242032,,,0.0,,,0.0,0.0,,,,0.0,,0.0,,,,
O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1,CID2524890,0.0,,,,,,0.0,0.0,,,,0.0,0.0,,,,
O=C(Cn1nc(Cl)nc1Cl)N1CCCCC1,CID656255,0.0,,,,,,,,,,,,,,,,
O=C(Nc1ccc2snnc2c1)N1CCOCC1,CID656252,,,,0.0,,,,,,0.0,,0.0,0.0,,,,
COc1ccc(C)cc1-n1nnnc1SCC(=O)C(C#N)=C1Nc2ccccc2N1,CID5697333,,,,,,,,,,,,,0.0,,,,
C/C(=N\NC(=O)c1ccc(Br)o1)c1ccncc1,CID872059,,,,,,,,,,,,,,,0.0,,
CCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc21,CID1077518,,,,,,,,,,,0.0,,,,,,
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1,CID1298117,,,,,,,,,,0.0,,,,,0.0,,
Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)c1,CID1310235,,,,,,,,,,,,,,0.0,,,
O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O,CID1075912,,,,,,,,,,,,,,0.0,0.0,,
O=C(NCC1c2ccccc2CCN1C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1,CID2861719,,,,,,,,,0.0,,0.0,0.0,,,,,
O=C(NC1CCCCC1)N(Cc1nc(=O)c2ccccc2[nH]1)C1CCCCC1,CID646609,,,0.0,,,0.0,,0.0,,,,,,,,,0.0
Cn1c(=O)c2c(-c3ccncc3)c3c(nc2n(C)c1=O)-c1ccccc1C3=O,CID2998419,,0.0,,,,,,0.0,,,,,,,,,
CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,CID2998412,0.0,,0.0,,,,,,,0.0,,0.0,0.0,,,,
Cc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1,CID646602,,,0.0,,,0.0,,,0.0,,,,0.0,,,,
c1ccc(-n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1,CID2998416,,,,,,,,,,,,0.0,0.0,,,,
Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21,CID2998415,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,0.0,,,0.0,
CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12,CID3227435,,,,,,0.0,,,,,,,,,,,
CON(C)c1nc(OCCNC(=O)OCc2ccc(Cl)cc2Cl)nc(N(C)C)n1,CID647550,0.0,,,,,,,,,,,,0.0,,,,
O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCCC1,CID647556,,,,,,,,,,,,,,,0.0,,
O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1ccccn1,CID647555,,,,0.0,,,0.0,0.0,0.0,,,,,,,,0.0
COc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1,CID1153152,,,,,,,,,,,,,,0.0,0.0,,
CN(c1cc(=O)n2ccccc2n1)C1CCCCC1,CID2359114,,0.0,,0.0,,0.0,,0.0,,,,,,,0.0,,
O=C(Cc1ccc(Cl)cc1)NC1CC1,CID896307,,,,,,,,,,,,,,0.0,,,
COc1ccc(C2C3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12,CID665284,,,,,,,,0.0,,,,,,,,,
CCOc1ccc2[nH]c(=O)c(CN(C(=O)N3CCOCC3)C3CC3)cc2c1,CID644604,,,0.0,,,,,0.0,0.0,,,,0.0,,,0.0,
CCCc1nnc(SCC(=O)N2CCCC2)n1CC1CCCO1,CID644603,,,,,,,0.0,0.0,,,,,,,,0.0,
COc1ccc(-c2nnc(SCc3c(C)noc3C)o2)cc1,CID2462124,,,,,,,,,,,,,,0.0,,,
Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1,CID1479464,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1,CID2512344,,,,,,,,,,,,,,0.0,,,
Cc1nnc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn12,CID5308225,0.0,,,,,,,,,,,,,,,,
CCOC(=O)C1CCN(C(=O)CSc2n[nH]c(=O)[nH]c2=O)CC1,CID2414537,,,,,,,,,,,,,0.0,,,0.0,0.0
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1,CID2999698,,,,,,,,,0.0,,,,,,,,
Cc1occc1C(=O)Nc1nnc(-c2cccs2)s1,CID1224004,,,,,,,,,,,,,,,0.0,,
CCCCOc1nc2nc(-c3ccco3)n(Cc3ccco3)c(N)c-2c1C#N,CID657453,0.0,0.0,0.0,0.0,,,,0.0,,,,,,,,,0.0
Nc1nnc(CC2=CCCCC2)s1,CID659493,,,0.0,0.0,,,,,,,,,,,,,0.0
CC(=O)c1ccc(OCC(O)CN(C)Cc2cccs2)cc1,CID2999697,,,,0.0,0.0,0.0,,,,,,,0.0,,,,
CN(CC(O)COc1ccc(OCC(O)CN(C)C2CCCCC2)cc1)C1CCCCC1,CID659496,,,,,,,,,,,,,,,,,0.0
CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1,CID659498,,,,0.0,,0.0,0.0,,,,,0.0,,,,,
COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1)OC,CID3157546,,,,,,0.0,,,,,,,,,,,
CCCCC1=CN/C(=C2\C=CC(C)=CC2=O)C=C1,CID6097138,,,,0.0,,0.0,,0.0,,,,,,,,,
O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1c[nH]c2ccccc12,CID4642448,,,,,,,,,,,,,,0.0,,,
COc1cc(=O)[nH]c(=O)n1CC(=O)c1ccccc1,CID657452,,0.0,,,,,0.0,,,,,,,,,,
Cc1cc(C)nc(NC(=O)NS(=O)(=O)N2CCCCCC2)n1,CID745019,,,,,,,,,,0.0,,0.0,0.0,,0.0,,
O=C(CSc1nncs1)NCCCc1ccccc1,CID2532482,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O,CID2997538,,,,,0.0,,0.0,,0.0,,,,,,,,
Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN21,CID2997534,0.0,,0.0,,,,,0.0,,,,,,,,,
O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1,CID2997536,,,,,,0.0,0.0,,,0.0,,,,,,,
O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccccc2)C1=O,CID2997537,,,,,,0.0,,,0.0,,,,,,,,
COC(=O)c1ccc2c(=O)nc(CN3c4ccccc4CC3C)[nH]c2c1,CID2997533,,,,,1.0,0.0,,0.0,,0.0,,,,,,,
Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,CID2161358,0.0,,,,,0.0,,,,,,,0.0,,,,
O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2,CID2695552,,,,,,,0.0,,,,,,0.0,,,,
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cnc4ccccc4c3)n2)o1,CID655643,,,,,,,,,,0.0,,,,,,,
Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21,CID971476,,,,0.0,,,,,,,,0.0,,,,,
COc1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)Nc2ccccc2)cc1,CID6357416,,,,,,,,,,,0.0,,,,,,
O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccccc2)cc1)Nc1cccc2ccccc12,CID2204385,,,,,,0.0,,,,,,,,,,,
CCC(Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)NCc1ccco1,CID3242925,,,,,,,,0.0,,,,,,,,,
COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1,CID3242926,,,0.0,,,,,,,,,,,,,,
NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1,CID2965128,,,,0.0,0.0,,,,,,,,0.0,,,,0.0
O=C1CCCC(O)=C1C(C#Cc1ccccc1)C1=C(O)CCCC1=O,CID706244,,,0.0,,,,,0.0,,,,,,,,,
O=C(CCC1COc2ccccc2O1)NCc1ccco1,CID2965121,,,0.0,,,,0.0,,,,,,0.0,,,,
Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1,CID2610835,0.0,,0.0,,,,,,,0.0,,,0.0,0.0,,,
COc1ccc(/C=N/NC(=O)C2C(=O)NCC2c2ccccc2)cc1O,CID2867080,,,,,,,,,,,,0.0,,,,,
COc1ccc2nc(C)cc(SCC(=O)Nc3c(C)cc(C)cc3C)c2c1,CID1143752,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1C,CID3875114,,,,,,,,,0.0,,,,,,,,
Cc1ccsc1/C=N/Nc1cn[nH]c(=O)c1Cl,CID2791392,,,,,,,,,,,,,,0.0,,,
CC1=Nc2ccc3ccccc3c2C1(C)C,CID170530,,,,,,,,,,,,,,,0.0,,
N#CCCN1CCN(Cn2c3ccccc3c3ccccc32)CC1,CID650553,,0.0,0.0,0.0,,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1,CID2998885,,,,,,,,,,,,,,,,,0.0
Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,CID2998884,0.0,,,,0.0,0.0,,0.0,,,,,0.0,,,,0.0
Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCCN(Cc3ccccc3F)C1)CO2,CID5307758,,,,,,,,0.0,,,,,,,,,
O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3,CID1370828,,,,,0.0,,,,,,,,0.0,,,,
O=C(NCc1ccco1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,CID3206357,,,,,,,,,,0.0,,0.0,,,,,
S=C(/N=N/c1ccccc1)NNc1ccccc1,CID657262,,0.0,,0.0,,,,,,,,,,,,,
COCc1n[nH]c(=S)n1-c1cccc2ccccc12,CID660749,,0.0,,0.0,,,,0.0,,0.0,0.0,,,0.0,,,
Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1,CID5309702,,,,,,,,0.0,,,,,0.0,,,,
COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1,CID1345738,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc21,CID5309706,0.0,,,,,,,0.0,,,,,,,,,
Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)c2ccccc2n1,CID2954577,,,,,,0.0,,,,,,,,,,,
COc1cccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC,CID1148054,0.0,,0.0,,0.0,0.0,0.0,,,,,,0.0,0.0,,,
N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1,CID2392339,,,,,0.0,,0.0,,,,,,,0.0,,,
O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1)c1ccccc1,CID2970623,,,,,0.0,,,,,,0.0,,,,,,
Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1,CID3905799,,,,,,,,,,,,,,0.0,,,
Cc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,CID16190115,,,,,,,,,,,,,,,0.0,,
Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1,CID2939543,,,,0.0,,,,,,,,,,,,,
FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1,CID756551,,,,,0.0,,,,,,,,,,,,0.0
COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,CID3190174,,,,,,,,,,,,0.0,,,,,
CC1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,CID2872342,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C1C=C(c2ccccc2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1,CID2883331,,,,,,0.0,,,,,,,,,,,
Cc1ccc(SC(=C(Cl)Cl)/C(=C2\Nc3ccc(C)cc3N2)[N+](=O)[O-])cc1,CID16195296,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1,CID2096474,0.0,,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,
COC(=O)c1cc(=O)nc2scc(C)n12,CID3335216,,,,0.0,,,,,,,,,,,,,
Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O,CID1221771,,,0.0,,0.0,,,,0.0,,0.0,,,,,,
Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21,CID892034,0.0,,,,0.0,,,0.0,0.0,,,0.0,0.0,,,,
Cc1cc(C)n(CC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1,CID1887027,,,0.0,,,,,0.0,,,0.0,,,,0.0,,
O=c1[nH]c2ccccc2n2c(-c3ccncc3)nnc12,CID838854,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC(=S)Nc1cccc2ccccc12)c1ccco1,CID738208,,,,,,0.0,,,,,,,,,,,
CCOc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1,CID660823,,,0.0,,0.0,,0.0,,0.0,,,,0.0,0.0,0.0,,
O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2,CID775524,,,,,,,,,,,,,,0.0,,,
O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1,CID3242176,,,,,,,,,,,,,,,0.0,,
COc1ccc(CN2CC(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)CC2=O)cc1,CID3242173,,,0.0,,,,,,,,,,,,,,0.0
COc1cc2nc(=S)n3[nH]c(CCn4c(C)nc5ccccc54)nc3c2cc1OC,CID3241562,,0.0,,,0.0,,,,,,,,,,,,
CC1CN2C(=NN/C2=C2/C=CC=CC2=O)S1,CID5386389,,,,,,,,0.0,,,0.0,,,,,,
CCN1CCCC1CNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,CID3237106,,,,,,,,,,,,,0.0,,,,
COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)C(C)C)cc1,CID3237109,,,,0.0,0.0,,,0.0,,,,,,,,,
O=C(NNc1cccc(Cl)c1)c1cccnc1Cl,CID1211493,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,CID16195551,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,CID2295216,,,,,,0.0,,,,,,,,,,,
O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1,CID1014994,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2,CID3237269,,,,,0.0,,,,0.0,,0.0,,,,,,
CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)CC1,CID3241405,,,0.0,,,,,0.0,,,,,,,,,
O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,CID3241404,,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1,CID866374,,,,,,,,,,,0.0,,,0.0,,,
O=C1CCCc2c1nn(-c1ccccc1)[n+]2[O-],CID791064,,,0.0,,,,,0.0,,,,,,,0.0,,
Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCCC3,CID1583795,,,,,,,,,,,,,,0.0,,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21,CID3240158,,0.0,,,,0.0,,,,,,,,,,,
CCOC(=O)c1[nH]c(C)c(C(=O)NCCC2=CCCCC2)c1C,CID3240159,,,0.0,0.0,,0.0,,,,,,0.0,,,,,
O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1,CID3240153,,,,,,0.0,,,,,,,0.0,,,,
OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21,CID3240150,,,,,,,,0.0,0.0,,,,,,,,
O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21,CID3243855,,,,0.0,,,,,,,,,0.0,,,,
COc1ccc(C2NC(=O)c3sc4nc(C)c(C(C)=O)c(-c5ccc(Cl)cc5)c4c3N2)cc1,CID11841561,,,,,,0.0,,,,,,,,,,,
CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(=O)n(C)n2)CC1,CID2475171,,,,,,,,,,,,,,0.0,,,
O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2307990,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1,CID1288057,,,,,,0.0,,,,,,,,,,,
O=C(CC1CCCCC1)NC1CCCC1,CID2285482,,,,,,,0.0,,0.0,0.0,0.0,0.0,,,,0.0,
CC(=O)SC(CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,CID2891638,,,,,,0.0,,,,,,,,,,,
O=S(=O)(N1CCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,CID2237500,,,0.0,,0.0,,,,,,,,0.0,,,,
Cc1nc(NC2CCCC2)sc1C(=O)N(C)C,CID2621127,,,,,,,,,,0.0,,,,,0.0,,
O=c1n(-c2ccccc2)c(=O)n2n1CCCC2,CID714410,,,,,,,,0.0,,,,,,,,,0.0
CC1(C)NC(=O)N(CC(O)COc2ccccc2C(=O)N2CCCCC2)C1=O,CID3133086,,,,,,0.0,,,,,,,,,,,
O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2ccccc2c1Cl,CID1278413,,,,,,0.0,,,,,,0.0,,,0.0,,
COc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,CID1258568,,,0.0,,0.0,,,,,,,0.0,0.0,0.0,,0.0,
CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCCN3,CID620094,,0.0,,,,,,,,,,,,,,,
COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,CID1245379,,,0.0,,,,,,,,,,,,0.0,,
O=C(N1CCOCC1)C(F)(F)C(=O)N1CCOCC1,CID717946,,,,,,,,,,,,,0.0,,,,
Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2,CID621946,,,0.0,0.0,,,,0.0,,,,,0.0,,,,0.0
Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1,CID659910,,0.0,,,,,,,,,,,,,,,
Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)s1,CID2973567,,,,,,,,,,,,,,,,,0.0
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1,CID1244681,,0.0,0.0,,,,,,,,,,,,,,0.0
O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1,CID889555,,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,0.0,0.0
CCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1,CID796581,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccc(NC(=O)Cc3cccs3)cc2s1,CID2086574,,0.0,0.0,0.0,0.0,,,,,0.0,,,,0.0,,,
Cc1ccc2nc(SCc3ccccc3)c(C=O)c(=O)n2c1,CID803539,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1,CID1586757,,,,,,0.0,,,,,,,,,,,
Cc1[nH]nc2nc3c(c(OC(=O)c4ccccc4)c12)c(=O)n(C)c(=O)n3C,CID1265597,,0.0,,,,,,,,,,,,,,,
O=C(Nc1ccccc1)C1=CC(c2ccccc2)CC(OCc2ccc(CO)cc2)O1,CID16197021,,,,,,,,,,,,,,,0.0,,
Cc1ccnn1CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,CID16190899,,,,,,,,,,,,,,,0.0,,
O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1,CID2964177,,,,,0.0,,,,,,,,,,,,0.0
COc1ccc(C(=O)Sc2nncc3ccccc23)cc1,CID6408843,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1,CID2499398,,,,,,,,,,,,,,0.0,,,
CC12CCC(C(=O)NCC3CCCO3)(OC1=O)C2(C)C,CID2946276,0.0,,,,,,0.0,,,0.0,,,,,,,
O=C(O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1,CID661340,0.0,,,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,0.0,,
COc1ccc(C/C(=N/O)c2ccc(OC)cc2)cc1,CID231097,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C,CID661349,,,,,,0.0,,,0.0,,,,,,,,
O=C(/C=C/c1cccc(F)c1)N(c1ccccn1)C1CCCCC1,CID5673587,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1,CID2586158,,0.0,,,0.0,,,0.0,,,0.0,,,,0.0,0.0,
COc1ccccc1OCCC(=O)OCCN1C(=O)c2ccccc2C1=O,CID2404400,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCCCCC1,CID2083052,,,,,,,,,0.0,,0.0,,,,,,
O=C(O)CNC1=NC2(CCCCC2)Cc2ccccc21,CID729455,,,,,,,,,,,,,,0.0,,,
O=C(NCCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1,CID2856014,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,CID2373305,,,,,,,0.0,,,,0.0,,,,0.0,0.0,
Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1,CID1250310,0.0,0.0,,,,,,,0.0,,,0.0,,,,,
O=C(c1ccccc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,CID1446380,,,,,,,,,0.0,,,,,,,,
CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)s1,CID653712,,0.0,,0.0,0.0,,,,,,0.0,0.0,,,,0.0,
Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)ccc1-n1cnnn1,CID649255,0.0,,,,,,,,,,,,,,,0.0,
COc1ccc(-c2cc3ccccc3n2CC(O)Cn2nc(C)cc2C)cc1,CID649252,,0.0,,,0.0,0.0,,,,0.0,,,,,,,
CC1(C)CC(=O)C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)=C(O)C1,CID649251,,,,,,,,0.0,,,,,,,,,
N#CCCN(C1CCCCC1)S(=O)(=O)CCOc1ccccc1,CID649258,,,,,,,0.0,0.0,0.0,,0.0,,,,,,0.0
CN(c1ccccc1)C(c1ccc(F)cc1)c1nnnn1C1CCCC1,CID649259,,,,0.0,,,,,,,,,,,,,
O=C(Cn1c(=O)oc2ccccc21)c1ccccc1,CID720559,,,,,,,0.0,0.0,0.0,0.0,0.0,,,,,,
O=C1c2ccccc2C(=O)N1CCc1nn[nH]n1,CID1289593,,0.0,,,,,,,,,,,,,,,
CC1(C)C(=O)OC(c2ccccc2)C2(CCCC2)C1=O,CID2940482,,,,,,,,,,,,,,0.0,,,
COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1,CID1226902,,,,,,,,,,,,,,0.0,,,
CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,CID6401101,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cc2oc(C)cc2n1CC(=O)OC1CCCCC1,CID652843,0.0,0.0,,,,,,0.0,,,,,0.0,,,,
OC1(c2ccccc2)c2ccccc2-c2ncccc21,CID2767764,,,,,,0.0,,,,,,,,,,,
CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1,CID652845,,0.0,0.0,0.0,0.0,,,,,,,0.0,,,,,
O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1=NCCS1,CID2111145,,,,,,,,,,,,,,,0.0,,
CCCCCCCC1(C)NC(=O)N(c2ccccc2)N1,CID2852643,,,,,,0.0,,,,,,,,,,,
CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1,CID1511382,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)N2CCOCC2)n(-c2ccccc2)n1,CID5307617,,0.0,,,,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0
Cc1sc2ncnc(NCC(c3ccco3)N3CCCC3)c2c1C,CID4880718,,,,,,0.0,,,,0.0,,,,,,,
COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21,CID3151460,,,,,,,,,0.0,,,0.0,,,,,
O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,CID4191632,,,,,,0.0,,,,,,,,,,,
CCCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2,CID1872862,,,,,,0.0,,,,,,,,,,,
CN(CCc1ccccn1)C(=O)Nc1ccc(F)cc1,CID736116,,,0.0,,,0.0,,,,,,,,,,,0.0
CC1CC(C)CN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)C1,CID5742484,,,,,,,0.0,0.0,0.0,,,,,,,,
C/N=C1\CC(SC)=C1c1ccc(C)cc1,CID821509,,,,,,,,,,0.0,,,,,,,
COC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C,CID2919103,,,,,,,,,,,,,,,0.0,,
N#Cc1nc(-c2ccco2)oc1NCc1ccco1,CID664051,,,0.0,0.0,,,,0.0,0.0,,,,,,,,
O=C(CSc1cnc2ccccc2n1)NC1CCCC1,CID2359872,,,,,,,,,,,,,,,0.0,,
Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1,CID2338453,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
O=C(c1cccc2ccccc12)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,CID4446740,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2c3c(cc(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)c2=O)C(=O)CCC3)cc1,CID1293926,,,,,,,,0.0,,,,,,,,,
Cc1noc(C)c1CSc1nnc(-c2ccco2)o1,CID2405292,,,,0.0,,,,0.0,,,,,0.0,,,,
Cc1c(NC(=O)OCc2ccccc2)c(=O)n(-c2ccccc2)n1C,CID748842,0.0,,,,,,0.0,,,,,0.0,0.0,,,,
COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1,CID2196577,,,,,0.0,,,,,,,,,,,,0.0
CCN(CC)S(=O)(=O)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C,CID4426203,,,,,,,,,0.0,,,,,,,,
O=S(=O)(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID651865,,,,,0.0,0.0,0.0,,,,,,,,,,
O=C(CSc1ncn[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,CID4426206,,,,,,,,,,,,,,0.0,,,
C/C(=N\OC(=O)C1CC12CCC2)c1ccc(Br)cc1,CID2835082,,,,,,,,,,,,,,,0.0,,
COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)cc1,CID868244,,,,,0.0,,0.0,,0.0,,0.0,,,0.0,,,
CC1(C)Cc2c(c(N3CCCCC3)[nH]c(=S)c2C#N)CS1,CID665326,0.0,0.0,,,0.0,,0.0,,,,,,,0.0,,,
c1ccc2c(N3CCCCCC3)nc(-c3ccncc3)nc2c1,CID877991,,,,,,,,,,,,0.0,,,,,
O=C1CN(C(=O)COC(=O)C2CC(=O)N(Cc3ccco3)C2)c2ccccc2N1,CID2998233,,,,,,,,,,,,,0.0,,,,
O=C1CC(=O)CC(c2ccco2)C1,CID699513,,,,,,,0.0,,,,,,,,,,
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1,CID1905326,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1,CID3239390,,,,,,,0.0,,,,,,,,,,
CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1,CID3239392,,,,0.0,,,,0.0,,,,,,,,,
CC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCCO1,CID648722,,,0.0,,,,0.0,,,,,,,,,,
O=C1Nc2ccccc2N=C(c2ccccc2)C1N1CCOCC1,CID648725,,,0.0,,,,,,,,,0.0,,,,,
O=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2,CID648727,,0.0,,0.0,,,,,,,,,0.0,,,,
CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1,CID648726,,,,,,,0.0,,,,0.0,,,,,0.0,0.0
Cc1cc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)no1,CID2962149,0.0,,,0.0,0.0,,,,0.0,,,,,,,,
O=C(c1ccccc1)c1sc(N2CCCCCC2)nc1-c1ccccc1,CID4437359,,,,,,0.0,,,,,,,,,,,
C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,CID2998238,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,,0.0,
CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)oc2ccc(O)cc12,CID1267486,,,0.0,,,,0.0,,0.0,,,,,,,,0.0
O=C(Cc1ccccc1)CC1(O)C(=O)Nc2ccccc21,CID2957318,,,,,,,,,,,,,,,,0.0,0.0
CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1,CID590865,,,,,,0.0,0.0,,,,,,0.0,,,,
O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2,CID2957317,,,,,,0.0,,,,,,,,,,,
CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,CID1174866,,,,,,,,,,,,,,0.0,,,
CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1,CID3244633,,,,,,,0.0,,,,,,,,,,
O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3ccc(S(=O)(=O)N4CCCC4)c1c23,CID652077,,,,,0.0,,,,,,,,,,,,0.0
O=C(NCCN1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1,CID3244635,,0.0,,,,,,,,,0.0,0.0,,,,,
O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1,CID652079,0.0,,0.0,0.0,,,,,,,,0.0,,,,,
Cc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1,CID739027,,,,,,,,,,,,,,0.0,0.0,,
Cc1noc(C)c1Cc1ccc(O)cc1,CID2764216,,,,,,,,,,,,0.0,,,,,
COc1cc(-n2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)cc(OC)c1OC,CID3243950,0.0,,,0.0,0.0,,,,,,,,,,,,
OC1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1,CID2845380,0.0,,,,,0.0,,0.0,,,0.0,,0.0,,,,
O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,CID2219819,,,0.0,0.0,,,,0.0,,,,,,,0.0,,
COc1ccc2c(CC(=O)OCC(=O)N3CCc4ccccc43)coc2c1,CID2128178,,,0.0,0.0,,,0.0,,,,,,,,,0.0,
O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1,CID2300631,,,,,,0.0,,,,,,0.0,,,,,
O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1,CID5881233,,,,,,,,,,,,,,,0.0,,
COc1cc(CC(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OC,CID2394818,,,,0.0,,,,,,,,,,,,,
CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O,CID3242534,,0.0,,,,,,0.0,,,0.0,,,,,,
Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,CID3236439,0.0,,,,,,,,,0.0,,,,,,0.0,
Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1,CID1307071,0.0,,0.0,,,,,,,,,,,,,,
O=C(COc1ccc(Cl)cc1Cl)Nc1noc2ccccc12,CID3239044,,,,0.0,,,,,,,,,0.0,,,0.0,
CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1,CID3239047,,,,,0.0,0.0,,,,,,,,,,,0.0
O=C1C=CC=C/C1=C1\C=C(c2ccccc2)NO1,CID5343445,,,,,,,,,,,,,,0.0,,,
CN1CCN(CCCn2cnc3c(=O)oc4ccccc4c32)CC1,CID740271,,0.0,,0.0,,,,0.0,,,,,,,,,
O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID645851,,,,,0.0,,,,0.0,,,,,,,,
Cc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1,CID645852,,,,0.0,,0.0,,0.0,,,,,,,0.0,,
CC(NCc1ccc2c(c1)OCO2)=C1C(=O)c2ccccc2C1=O,CID748068,,,,,,,,0.0,0.0,,,0.0,0.0,,,0.0,0.0
CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1,CID748065,,,0.0,,0.0,,,,,0.0,0.0,,,,,,
N#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1,CID571251,,,,,,0.0,,0.0,,,,,0.0,,,,
Oc1c(CN2CCOCC2)cc(COCc2ccccc2)c2cccnc12,CID3242810,,,,,,,,,,,,,,,,,0.0
Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21,CID5308376,0.0,,0.0,,,,,,,,0.0,,,,,,
O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccc2c(c1)OCO2,CID5308373,0.0,0.0,0.0,,,,,0.0,,,,,0.0,,0.0,,
CN1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1,CID5308372,0.0,0.0,,0.0,,,,,,0.0,,,0.0,,,,
Cc1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)nn1C,CID2954430,,0.0,,0.0,,,,,,,,0.0,,,,,
Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1,CID2534314,0.0,,0.0,,0.0,,,,,0.0,,,0.0,,,,
Cc1cc(C)c2nc(N3CCCC(C(=O)NCCN4CCOCC4)C3)sc2c1,CID3235757,,,,,,,,0.0,,,0.0,,,,,,
Cc1cc(C)n2nnnc2c1C#N,CID3235750,,0.0,,0.0,,,,,,,,,,,,,
CC(=O)c1ccc(N2CCN(C(=O)Cn3c(=S)[nH]c4ncccc4c3=O)CC2)cc1,CID4595207,,,,,,,,,,,,,,0.0,,,
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,CID2118026,,,,,,,,,,,,,,,0.0,,
Cc1cccc(CCN(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,CID3191140,,,,,,0.0,,,,,,,,,,,
O=S1(=O)CCN(Cc2ccc(F)cc2)CC1,CID2767991,,,,,,,,,,,,,,,0.0,,
O=C(COC(=O)c1cccs1)NCCC1=CCCCC1,CID2379586,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1CSc1nc2ccccc2s1,CID2392415,0.0,0.0,0.0,,0.0,,0.0,,,0.0,,,,0.0,,,0.0
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1,CID3243673,0.0,,,,0.0,,,,,,,,,,,,0.0
Cn1c(OCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,CID657854,0.0,,0.0,,,,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1Cc1ccco1,CID1366631,,,,,0.0,0.0,,0.0,0.0,,0.0,,,,,,
COc1cc(C(=O)Nc2nc3ccccc3s2)ccc1OCc1c(C)noc1C,CID2108827,,,,,,0.0,,,,,,0.0,,,,,
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12,CID4460650,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1,CID808034,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1,CID2915560,,,,,,0.0,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1,CID11842334,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(C(=O)C(C(=O)c2ccccc2)C(C)C)n1,CID11842330,,,,,,,,,,,,,,0.0,,,
O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccccc1,CID1549633,,,,,,0.0,,,,,,,,,,,
Cc1ccc(OC(=O)c2cc(=O)c3ccccc3o2)cc1,CID892710,,,,,,,,,,,,,,0.0,0.0,,
O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2Cl)n1,CID3689692,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/c1ccccc1Br)c1ccc(CSc2cccc3cccnc23)cc1,CID2351014,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(OC)c(-c2nc3c(C)[nH][nH]c(=O)c-3n2)c1,CID661638,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,
CN1CCCCc2c1nc1c(c2N)CCCC1,CID657763,,,,0.0,,,0.0,,,0.0,,0.0,,,,0.0,
CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C,CID745919,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1,CID3243107,0.0,0.0,,,0.0,,,,,,,,0.0,,,,
COC(=O)c1sccc1NC(=O)C1CC2CCC1C2,CID2932508,0.0,,,,,,,,,,,,,,,,
CN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2oc1=O,CID753177,,,0.0,,,,,,0.0,,,,,,0.0,,
CC1(C)C/C(=N\O)c2cc3c(nc2C1)CCCC3,CID759155,,,,,,,,0.0,,,,,,,,0.0,
S=c1[nH]nc(-c2ccncc2)n1CC1CCCO1,CID3236076,,,0.0,0.0,,0.0,0.0,,,0.0,,,,,,,
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccco3)c21,CID3236073,,,,,,,0.0,,0.0,,,,,,,0.0,
O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1,CID2219483,0.0,0.0,,0.0,,,0.0,,0.0,,,,0.0,,,,
CC1=NN(C(=O)c2cccc(Cn3nc(C)c([N+](=O)[O-])c3C)c2)C(O)(C(F)(F)F)C1,CID4766211,,,,,,,,,,,,0.0,,,,,
CC1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1,CID1221632,,,,,,,,,,,,,,0.0,0.0,,
Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,CID1236521,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccccn3)S2)cc1,CID2178327,,,,,,,,,,,,,,0.0,0.0,,
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,CID1254815,,,,,,,,,,,,0.0,,,0.0,,
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,CID3146345,,,,,,,,,,,,0.0,,,,,
CN(CCOC(=O)c1ccco1)Cc1ccccc1,CID805821,,,,,,0.0,,,,0.0,,,,,,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1,CID741918,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1,CID3237978,,,,,,,,,,,,,,,0.0,,
Cn1c(SCC(N)=O)nnc1C1CCN(C(=O)NCc2ccccc2)CC1,CID656012,,0.0,0.0,0.0,,,,,,,0.0,,,0.0,,0.0,
CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1,CID1831382,0.0,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,,,,0.0
Cc1ccc(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)cc1,CID11948754,,,,,,,,,,,,,,0.0,,,
CN(CCOCCOc1ccc2ccccc2c1)Cc1ccccc1,CID2182487,,,,,,,,,,,0.0,,,0.0,,,
O=C1CCC(C(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,CID3881425,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc2ccccc2c1,CID593266,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(CCNC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,CID3216405,,,,,,,,,,,,0.0,,,,,
Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1,CID2981518,,,,,,,,,,,,,,,0.0,,
O=C(OCN1C(=O)c2ccccc2C1=O)c1cccs1,CID895701,,,,,,,,0.0,,,,0.0,0.0,0.0,,0.0,
N=C1SCC(=O)N1Cc1ccccc1,CID1374508,,,,,,,,,,,,,,,0.0,,
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1,CID2127219,,,0.0,,,,,0.0,,,,,,,,0.0,
CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,CID1259535,,0.0,0.0,,,,0.0,0.0,,,,,0.0,,,,0.0
CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1,CID1201933,,,,,,,0.0,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1,CID1201934,,,,,,,0.0,,0.0,,,,,,0.0,,
c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1,CID888560,,,,,0.0,0.0,,,,,,,,,,,0.0
CN1CCN(CC(=O)NN/C=C2\C=Nc3ccccc32)CC1,CID6611477,,,,,,,,,,,,,,0.0,,,
Nc1nc2nccc(-c3cccnc3)n2n1,CID5243939,,,,,,,,,,,,,,0.0,,,
N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,CID2273186,0.0,,0.0,,,0.0,,,,,,0.0,,,0.0,,
O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,CID5063932,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-n2nc(-c3cccnc3)cc2C(=O)N2CCOCC2)c(C)c1,CID2408429,,,,,,,,0.0,,,0.0,0.0,,,,,
COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1,CID3240479,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,,,,,0.0,0.0
Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)CCc1ccco1,CID3240477,,0.0,,,,,,,,,,,,,,,
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1,CID3240476,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C,CID988097,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C)c(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccccc3)s2)c1,CID2275751,,,,,,,,,,,,,,0.0,,,
COc1ccc(NC(=S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,CID3093455,,,,,,,,,0.0,,,,,,,,
O=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1,CID805006,,0.0,0.0,0.0,,0.0,0.0,,,,,,0.0,,0.0,,
CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1Cl,CID1962220,,,,,,,,,,,,,,0.0,,,
COc1ccc(/C=N/NC2=NCCCCC2)cc1,CID2332370,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(C)n2cc(CSc3ncn[nH]3)nc2n1,CID1523546,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1,CID1189783,,,,,,0.0,,,,,,,,,,,
CCC1(C)OCC(Cn2c3ccccc3c3ccccc32)O1,CID3533724,,,,,,,,,,,0.0,,,,,,
Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O,CID1766046,,,,,,,,,,,,0.0,,,,,
O=c1oc2c3c4c(cc2c2c1CCC2)OCCN4CCC3,CID1370756,,,,,,,,,,,,,,,,0.0,
Cc1nc2ncnn2c(C)c1C/C=C/c1ccccc1,CID1477902,,,,,,,,,,,,,,,0.0,,
COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1,CID2299941,,,,,,,,,,,,,,,0.0,,
COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1,CID2347973,,,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,
O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccn1,CID937680,,0.0,0.0,,0.0,,,,,0.0,,,0.0,0.0,,,
N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1,CID2101868,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,0.0,,,,,
Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1,CID666309,,,0.0,,,,,,,,0.0,,,,,,
COc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1,CID3241818,0.0,,,,,,0.0,,0.0,,,,,,,,
O=c1nc(N2CCCCC2)nc2n1CCO2,CID934799,,0.0,,0.0,,,0.0,,0.0,,0.0,,,,,,
O=C(CCCC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccccn1,CID650348,,,0.0,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,0.0
O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1,CID650349,,,0.0,,,,,,,,,,,,,0.0,0.0
O=C1CNC(=O)c2c(nc3n2CCC3)N1,CID648401,,,0.0,,,,,0.0,,,,0.0,,,0.0,,
O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1,CID648404,,,0.0,,,,,,,,,,,,,,0.0
CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1,CID648407,,0.0,0.0,0.0,,,,,,,,,,,,0.0,0.0
Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1,CID2234100,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cn2ccccc2n1)c1ccc2c(c1)OCO2,CID4288685,,,,,,0.0,,,,,,,,,,,
COc1ccccc1CNS(=O)(=O)c1c(C)noc1C,CID3238779,,,,0.0,,,,0.0,,0.0,,,0.0,,,0.0,
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4n(c3=O)CCS4)cc2)c1C,CID3238770,,,0.0,,,,,,,,,,,,,0.0,
CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCOCC2)C1,CID3238772,,,,0.0,,,,,,0.0,,,,,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,CID3238776,0.0,,,0.0,0.0,,,,,,,,,,,,
CC(C)(C)c1csc(N2CCOCC2)n1,CID1490753,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCOCC4)cc32)c(OC)c1,CID3254603,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C,CID3954409,,,,,0.0,0.0,,,,,,,,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2,CID2932720,,,,,,,,,,,,0.0,,,,0.0,
O=C(NCCCCNC(=O)C1CCCC1)C1CCCC1,CID2168667,,,,,0.0,,,,,,0.0,0.0,,,,,
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CC2)cc1,CID4881965,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nc2c(s1)CCCC2)C1CCCN1C(=O)c1cccs1,CID653698,0.0,,,,0.0,,0.0,,0.0,,0.0,,,,,,
O=C(Nc1nccs1)c1ccc(CSc2nnnn2-c2ccccc2)cc1,CID980323,,,,,,,0.0,,,,,0.0,,,,0.0,0.0
CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,CID653694,,,,,0.0,,,,,,,,,,,,
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1,CID653697,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,CID653696,0.0,,0.0,,,,0.0,0.0,,,,,,,,,
O=C(N1CCOCC1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,CID653691,,,,,,,,0.0,0.0,,,,0.0,,,,
CC(=O)Nc1ncn(CC(COC(C)=O)OC(C)=O)c2ncnc1-2,CID653693,,,,0.0,,,,0.0,,,,,,,,,
c1ccc(Cn2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1,CID649353,,,0.0,,0.0,,0.0,,,,,,,,,0.0,
Cc1nn(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c(=O)c2ccccc12,CID649355,0.0,,0.0,0.0,0.0,0.0,,,,,,,0.0,,,,
COc1ccc(C2=CC(c3ccc(Cl)cc3)N3C=NNC3=N2)cc1OC,CID5742570,,,,,,,0.0,,,,,,,,,,
S=C(Nc1cccnc1)N1CCCCC1,CID715413,,,,,,,,,,,,,,,0.0,,
CCCC1CCC(=NNC(=S)NCCc2ccccc2)CC1,CID4171246,,,,,,,,,,,,,,0.0,0.0,,
CC1(C)CC(=O)C(=CNc2cccnc2)C(=O)C1,CID867713,,,,,,,0.0,,,,,,,,,,
COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1OC,CID3216876,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC,CID945077,,,,,,,,,,,,,,0.0,,,
Cc1ccc(/C(C#N)=C\c2cn(C)c3ccccc23)cc1,CID2224088,,,,,,,,,,,,,,,,0.0,
C=CCN(Cc1nc(-c2cc(OC)ccc2OC)oc1C)C1CCS(=O)(=O)C1,CID16187581,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccc2ccccc12)N1CC=CCC1,CID796892,,,,,,,,,,0.0,,,,,,,
C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1,CID3129938,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1OCC,CID4836019,,,,,,,,,,,,0.0,,,,,
c1ccc(CC2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,CID820833,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)NNc2ccccc2)c(C)c1,CID3118791,,,,,,,,,,,,,,0.0,,,
CCC1CC(C)(C(=O)Nc2ccc(S(N)(=O)=O)cc2)OC1=O,CID2900521,,,0.0,0.0,,,,0.0,0.0,,,,0.0,,,,
c1ccc(-n2nc3c(ccc4cnnc43)[nH]2)cc1,CID657649,,0.0,,,,,,,,,,0.0,,0.0,,,
O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1,CID2925016,,,,,,0.0,,,,,0.0,,,,,,
Cn1c(SCc2nnc3n2CCCCC3)nc2ccccc21,CID686576,,,,,0.0,,,,,,,,,,,0.0,
CC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2,CID4279676,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccn1)NC1CCS(=O)(=O)C1,CID2831176,,,,,,,0.0,,,0.0,,0.0,0.0,,,,
CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,CID2302300,0.0,,,,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,
O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCC1,CID1304656,,,,,,,,,,,,,,0.0,0.0,,
O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1,CID707587,,,,,,,,,,,0.0,,,,,,
O=C(NCc1ccco1)c1ccc2snnc2c1,CID707584,,,,,,,,,,,,0.0,,,,,0.0
Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCC3CCCO3)ccc2n(C)c1=O,CID3243694,,,,,,,0.0,,,0.0,,,,,,,
N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,CID730823,,,,,,0.0,,,,,,,,,,,
COc1cccc(OC)c1C(=O)Nc1nc(COc2ccccc2)cs1,CID2335842,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1,CID2335840,,0.0,,,0.0,,,,,,0.0,,0.0,,,0.0,
S=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12,CID3558242,,,,,,0.0,,,,,,,,,,,
O=C(CCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)NCC1CCCO1,CID3241695,,,,,0.0,,,,,,,,,,,,0.0
CCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2sccc21,CID3241693,,0.0,,,,0.0,,,,,,,,,,,
c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1,CID3241690,0.0,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,CID3241699,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,0.0,0.0,,,,0.0
CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F,CID2921626,,,,,,0.0,,,,,,,,,,,
CCn1nc(C(=O)OC2CCOC2=O)c2ccccc2c1=O,CID2999168,,,,0.0,,,,0.0,,,,,0.0,,,,
COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC,CID2999167,,0.0,,,,,,,0.0,,,,,,,,
O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1,CID2999163,,,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,
CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2,CID2999162,,0.0,,,,,0.0,,,0.0,,,,0.0,,,
Cc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,CID2447380,,,,,,,,,,,,,,,0.0,,
Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1,CID3242528,,0.0,,,,,,,,,,,,,,,
COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,CID3239059,0.0,,0.0,,0.0,,,,,0.0,0.0,,,,,,
O=C(Nc1nsc(-c2ccccc2)n1)c1ccncc1,CID3239055,,,,0.0,,,0.0,,,0.0,,,0.0,,,,
COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)NCCc2c[nH]c3ccccc23)cc1OC,CID9500782,,,,,,0.0,,,,,,,,,,,
Cn1cccc1C1(C(F)(F)F)NCCNC1=O,CID3241073,,,,,,,0.0,,0.0,,,,,,,,0.0
O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,CID3241070,,,,,0.0,,,,0.0,,,0.0,,0.0,,,0.0
O=C(C1COc2ccccc2O1)N1CCc2ccccc2C1,CID2896630,,,,,,,,,,0.0,,,,,0.0,,
O=C1CNC(=O)/C1=C/c1ccc(O)cc1,CID741224,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2nnc(-c3ccccc3)c(-c3c[nH]c4ccccc34)n2)cc1,CID6401690,,,,,,,,,,,0.0,,,,,,
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1,CID1984268,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)cc1C,CID1008111,,,,,,,,,,,,,,,0.0,,
O=C(NC(=S)N1CCCCCC1)C1CC1,CID2420406,,,,,,,,,,,,,,,0.0,,
O=c1c2ccccc2c2ccccc2c(=O)n1CC1CCCO1,CID2882880,,,0.0,,,0.0,,,,0.0,,0.0,,,0.0,,
Cc1nc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1C,CID2943722,,0.0,,,,,,0.0,,,,,,,,,
O=C1C2=C(SCCS2)C(=O)N1c1ccccc1,CID32475,,,0.0,,,0.0,0.0,,,0.0,,,,,,,
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccccc1,CID2532242,,,,,,0.0,,,,,,,,,,,
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1,CID2698808,,,,,,,,,,,,,,,0.0,,
Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1,CID1244259,0.0,,,,,,,,0.0,,,0.0,,,,,
Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1,CID3967407,,,,,,,,,,,,0.0,,,,,
O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1,CID1344047,,,,,,0.0,,,,,,,,,,,
CC(=O)n1c(=O)c2cccc3cccc(c(=O)n1C(C)=O)c32,CID2313925,,,0.0,,,,,,,,,,0.0,,,,
O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2,CID1432937,,,,,,,,,,0.0,0.0,,,,,,
O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,CID2973864,0.0,,0.0,,0.0,,,,,0.0,0.0,,0.0,,,,
O=C(NC1CCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,CID2221770,,,,,,,,,,,0.0,,,,0.0,,
COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1,CID4561015,,,,,,,,,,,,0.0,,,,,
CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1,CID3238320,,,0.0,,,,,0.0,,,,,0.0,,,,
O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1cccc2cccnc12,CID2771416,,,,,,0.0,,,,,,,,,,,
CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,CID4042759,,,,,,,,,,,,,,0.0,,,
Cc1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1,CID6388989,,,,,,,,,,,,,,0.0,,,
O=S(=O)(Cc1ccccc1)NCc1cccnc1,CID743635,,0.0,,,,,,,,0.0,,,,,,,
c1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1,CID660426,,0.0,,0.0,0.0,,,,,,,,,,,,
O=C(c1cccc2ccccc12)N1CCC(N2CCN(c3ccccc3)CC2)CC1,CID660421,0.0,,0.0,,,,,,,,,,,,,,
CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1,CID660429,0.0,,,,0.0,0.0,,,0.0,,,,,,,,
Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1,CID662869,0.0,0.0,0.0,,0.0,,0.0,,,,,,0.0,,,0.0,
c1ccc2c(c1)NC1=NCN(Cc3ccc4c(c3)OCO4)CN12,CID5296619,,,0.0,,,0.0,,,,,,0.0,,,,0.0,
Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2cccc3ccccc23)n(C)c1=O,CID662860,,,,,,,,,,,0.0,,,,,,
CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1,CID662867,,,,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,,,0.0,
O=c1ccn(Cc2cccs2)c(O)c1Cc1ccc(Cl)cc1,CID1475075,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)cc1,CID2930407,0.0,0.0,,0.0,,,,,,,,0.0,,,,,
C=CCN1C(=O)/C(=C/Nc2ccc(Cc3ccncc3)cc2)C(=O)NC1=S,CID5541621,,,,,,,,,,,,,,,0.0,,
CC(C)Cc1ccc(C(C)NC2=NCCC2)cc1,CID4266997,,,,,,0.0,,,,,0.0,,,,,,
CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC,CID2396181,,,,,,,,,,,,,,,0.0,,
O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,CID2082730,,,,,,,,,,,,,,,0.0,,
CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1,CID659567,,,,,,,,,,,,,,,,0.0,0.0
Cc1cc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1,CID2078665,0.0,,0.0,,,,,,,,,,0.0,,,0.0,
O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1,CID656111,,0.0,,0.0,,0.0,,,,,0.0,0.0,0.0,,,0.0,0.0
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1,CID2078661,,,,,,,,,,0.0,,,,,,,
CSc1nnc(-c2ccncc2)n1CCCN1CCCC1=O,CID656110,,,,0.0,0.0,0.0,,,,,,,0.0,,,,
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1,CID3158429,,,,,,0.0,,,,,,,,,0.0,,
CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1,CID1485914,,,,,,0.0,,,,,,,,,,,
CN(CCCNS(=O)(=O)c1cccc2cccnc12)Cc1ccccc1,CID9551348,,,,,,0.0,,,,,,,,,,,
Cn1c2c(c3ccccc31)CCSC2=O,CID713963,,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,,
Cc1ccc(-c2cnc(NC(=O)CCC(=O)N(C)Cc3ccccc3)n2C)cc1,CID1096812,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC1CCCCC1)C1CCCN(c2nnnn2-c2ccccc2)C1,CID656118,,,0.0,,,,,,,,,,,,,,
CC(C)OCCCNC(=O)C1CC(=O)N(C2CCCCCCC2)C1,CID3236730,,,,0.0,0.0,,0.0,,0.0,,,,,,,,
Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1,CID6517406,,,,,,,,,,,,,,,0.0,,
CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,CID3242375,,,,,0.0,,,,0.0,,,,,0.0,,,
CC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,CID12005884,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC,CID666498,0.0,0.0,1.0,,0.0,0.0,,,,0.0,,,0.0,,,,
Cc1nn2c(NCCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCC3,CID666492,,,,,,0.0,,0.0,,,,,,,,,0.0
COC1=CC=C/C(=C2\N=C(Oc3cc(C)cc(C)c3)c3ccccc3N2)C1=O,CID5901808,,,,,,,,,,,,,,0.0,,,
CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc21,CID3245013,,,,,,0.0,,,,0.0,,,,,,0.0,
COCc1cc(C)nc(N2CCc3ccccc32)c1C#N,CID958619,,,,,,,,,,,,,,,0.0,0.0,
CCn1c(C)nc2cc(C(=O)Nc3ccccc3)ccc21,CID785003,,,,,,0.0,,,,,,,,,,,
O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,CID3244945,,,,,,0.0,,0.0,,,,,,,,,
COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,CID3244946,,,,,,,,,,,,,0.0,,,,
O=C(CCN1C(=O)c2cccnc2C1=O)NC1CCCCCC1,CID3244941,,,,0.0,,,,0.0,,,,,,,,,
COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC1CCCO1,CID3244943,,,,,,0.0,,0.0,,,,,,,,,0.0
CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1,CID2361764,,,,,0.0,,0.0,,,,,,,,,,
CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3OC)cc21,CID5195118,,,,,,0.0,,,,,0.0,,,,,,
CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,CID2087800,,,,,,,,,,,,,,0.0,,,
O=c1cc(O)[nH]c2c1sc1nc(-c3ccccc3)cc(C(F)(F)F)c12,CID1282685,,,,,,,,,,,,,,0.0,,,
Cc1noc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)c1C,CID2322442,,0.0,0.0,,,0.0,,,,,,,,,,,0.0
COc1cccc(/C=N/NC(=O)CCc2ccccc2)c1,CID676270,,,,,,,,,,,,0.0,,,,,
O=C(NCc1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,CID3217655,,,,,,,,,0.0,0.0,,0.0,,,,,
Cc1nn(-c2cccc3cccnc23)c(=O)c2ccccc12,CID1481947,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(CON/C=C2\C(=O)NC(=O)N=C2C)cc1,CID6508051,,,,,,,,,,,,0.0,,,,,
Cc1ccccc1-n1c(SCC(=O)C(C#N)=C2Nc3ccccc3N2)nnc1-c1ccncc1,CID5683136,,,0.0,,,,,,,,,,,,,,
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1ccccc1,CID2754042,,,,,,0.0,,,,,,,,,,,
Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,CID646359,,,,,0.0,0.0,,,,,,0.0,,,,,
Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1,CID659568,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,,,
Cn1nc(CC(=O)Nc2cccnc2N2CCOCC2)c2ccccc2c1=O,CID646350,,,,,,,,,0.0,0.0,,,,,,,
O=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID646351,,,,,0.0,,,,0.0,,,,,,0.0,,
CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccco1,CID646355,,,0.0,,,,0.0,,0.0,,,,,,,,
O=C(CCC1CCCCC1)Nc1ncn[nH]1,CID803937,,,,0.0,,,,,,,,0.0,,,0.0,,
Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1,CID12006164,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1,CID12006166,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccnc3)CC2)cc1,CID3432341,0.0,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N3CCOCC3)c12,CID2339171,,,,,,,,,,,,,,,0.0,,
O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O,CID840690,,,,,,0.0,,,,,,,,,,,
O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2,CID2243175,,,,,,,,,,,0.0,0.0,0.0,0.0,,,
CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,CID3240538,,,,0.0,,,,,,,,,,,,,
COc1cc2nc(C3CCC3)n(NC(=O)C(OC(C)=O)c3ccccc3)c(=O)c2cc1OC,CID647088,,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,,,
O=C(Nc1cnc2ccccc2c1)N1CCOCC1,CID647085,,,0.0,,,0.0,,0.0,0.0,,,0.0,0.0,,,0.0,
Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1,CID3240534,0.0,,,,,,,,,0.0,,0.0,,0.0,,,
COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1,CID2208737,,0.0,,,,,,,,,0.0,0.0,0.0,,,,
CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,CID3912551,,,,,,,,,,,,,,,0.0,,
COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1,CID1785228,0.0,,,,,,,,,,,0.0,,,,,0.0
Cc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1cccnc1)C(C#N)=C(N)O2,CID666802,0.0,0.0,,,,,,,0.0,,,,,,,0.0,0.0
C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1,CID3480392,,,,,,,,,,,,,,0.0,,,
O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1,CID856231,,,,,,,,,,0.0,,,,,0.0,,
O=C1C=CC=C/C1=C1/NN=C(SCC(=O)N2CCc3ccccc3C2)O1,CID5770738,,,,,,,,0.0,,,,,,,,,
O=C(CN1C(=O)CSc2ccccc21)N1CCc2ccccc21,CID971706,,0.0,,,,,,0.0,,,,,,,,,
Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccs1,CID1313460,,,,0.0,,,,,0.0,,0.0,,,0.0,,,
O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,CID2238490,,,,,,,,,,,0.0,,,,,,
COc1ccc(NC(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1,CID2441718,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)n(-c2ccc(C(=O)NC3=NCCS3)cc2)n1,CID2082728,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,,
O=C(NCc1ccco1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,CID2947565,0.0,,,,,,,,0.0,0.0,,0.0,,,,,
COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)C(C)C)cc23)cc1,CID9547771,,,,,,,,,,,,,,0.0,,,
C=CCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,CID5308126,,0.0,,0.0,,,,0.0,,0.0,,,,,,,
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCC1CCCO1,CID5308120,,,,,,,0.0,,,,,,,,,,
N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2,CID1321203,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,0.0,,,,0.0
O=c1oc(-c2cccnc2)nc2ccccc12,CID722912,,,0.0,,,,,0.0,,,,,,,0.0,,
O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1,CID1075628,,,,,,0.0,,,,,,0.0,,,,,
CSc1nnc(-c2cnccn2)n1CCCN1CCCC1=O,CID645648,,0.0,,,0.0,,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)CC1,CID5308782,,,,,,0.0,,0.0,,,,,,,,,
O=C(C(Cc1ccccc1)n1cccc1)N1CCCCCC1,CID5308781,0.0,,,,,,,,,,,,,,,,
COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1,CID5308787,,,,,,,,0.0,,,,,0.0,,,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCO3)C1,CID5308784,,,,,,,0.0,0.0,,,,0.0,,,,,
O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1,CID5308785,0.0,0.0,,,,,0.0,0.0,,,,,,,,,
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1,CID658457,,0.0,,,,,,,,,,,,,,,
CCCN1CCN(c2nc3c(N)ncn(CC(O)CO)c-3n2)CC1,CID658452,,,,,,,,,,,,,,0.0,,,
CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1,CID658451,,0.0,,0.0,0.0,,0.0,0.0,,,,,,,,,0.0
Cc1cnc(C)c(N2CCC(C(=O)NCc3ccco3)CC2)n1,CID650681,,0.0,,0.0,,,,,,0.0,,,,,,,
Cc1cc2nnc(SCCCCN3C(=O)c4ccccc4C3=O)n2c2ccccc12,CID1685442,,,,,,0.0,,,,,,0.0,,,,,
O=C(CC(Cc1ccccc1)C(=O)O)NCCc1ccc2c(c1)OCO2,CID650687,,,,,,,,,,,,,0.0,,0.0,0.0,
Cc1ccc(Oc2ccc(OCC(=O)OC3CCS(=O)(=O)C3)cc2)cc1,CID3129056,,,,,,,,,0.0,0.0,,,,,,,
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,CID5309253,0.0,0.0,,,,,,0.0,,,,,,,,0.0,
Cc1nc2ccccc2c2oc(C(=O)N3CCc4ccccc43)cc12,CID5309250,0.0,,,,,,,,,,,,,,,,
Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1,CID903405,,,,,,,,,,,,,,,0.0,,
COC(=O)c1sccc1NC(=O)CCC1CCCCC1,CID903407,,,,,,,,,,0.0,,,,0.0,,,
Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12,CID2089454,,,,,,,,0.0,,,,,0.0,,,,
Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,CID2105106,,,0.0,0.0,,,,,,,,0.0,0.0,,,0.0,0.0
Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)no1,CID2105102,,,,,,0.0,,,0.0,,0.0,,,,0.0,,
CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21,CID2314542,,0.0,,,,0.0,0.0,,,,0.0,,,,,,
Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID653333,,0.0,0.0,,,0.0,,,,,,,0.0,,,0.0,0.0
Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,CID653337,,,,0.0,0.0,,,,,,,0.0,,,,0.0,
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,CID653334,,,,,,,,,,0.0,0.0,,0.0,0.0,,,0.0
O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)c1ccco1,CID565827,,,,,,,,,,,,,,0.0,,,
COCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,CID3285937,,,,,,,,,,,,,,,0.0,,
Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3N3CCOCC3)o2)cc1,CID1009404,0.0,,0.0,,0.0,,,,,,,,,,,0.0,0.0
CCCn1c(NC(=O)c2ccco2)nc2ccccc21,CID867616,0.0,,0.0,,,,0.0,,,,,,,,0.0,0.0,
COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccncc1,CID3156342,,,,,0.0,,,0.0,,,,,,,,,
CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1,CID974227,,0.0,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,,,
CCc1nnc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)s1,CID3214173,,,,,,,,,,,,0.0,,,,,
Cc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)n1,CID3242058,,0.0,,,0.0,,,0.0,,0.0,,,,,,,0.0
CSc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2,CID2849332,,,0.0,,,0.0,,,,,,,,,,0.0,
O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1,CID2965628,0.0,,,,,,,,,,,,,,,,
Cc1cc(C)n(C(=O)CCN2C(=O)c3ccccc3C2=O)n1,CID749960,,,0.0,,,,,,,,,,,0.0,0.0,,
COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O,CID2396612,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1,CID1046941,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,CID3202486,,,,,,0.0,,,,,,,,,,,
O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccccc1)C(=O)Cc1cccs1,CID3202484,,,,,,,,,,,,,,0.0,,,
O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)N1,CID2998117,,,0.0,,,,,,,,,,,,,0.0,
NS(=O)(=O)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1,CID2998115,,,,0.0,,,,0.0,,0.0,,,,,,,
Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)no1,CID2966361,,0.0,0.0,,,0.0,,,0.0,,,,0.0,,,,
Cc1noc(C)c1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2999243,,0.0,,0.0,,,,0.0,,0.0,,,,,,0.0,
Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1,CID2999246,,,,,0.0,,,,,,0.0,,,,,,0.0
CCOC(=O)C1CCCN(C(=O)COC(=O)C2=COCCO2)C1,CID2999247,,,,,,,,0.0,,,,0.0,,,,,0.0
O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccnc2)CC1,CID5307272,,,,,,0.0,,,,,,,0.0,,,,
Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1N1CCN(C)CC1)CO2,CID5307274,,,,,,,,0.0,,,,,,,,,
O=c1cc(N2CCOCC2)[nH]c(=O)n1C1CCCCC1,CID3242688,,,,,,0.0,,0.0,0.0,,,,,,,,
O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1,CID1453619,,,,,,,,,,0.0,,,,,,,
O=C(NCc1cccs1)Nc1cccs1,CID3242680,,,,,0.0,,0.0,,,,0.0,,0.0,,,,
COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]c2c1,CID1596211,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2,CID773424,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,CID3237554,,,,,,,,,,,,,,,,0.0,
O=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2,CID3237556,,,0.0,0.0,,,,,,0.0,,,,,,,0.0
Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1,CID2970793,0.0,,,0.0,0.0,,,0.0,,0.0,0.0,,,,,0.0,
CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1,CID2961632,0.0,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)o1,CID2972302,,0.0,,0.0,,,,0.0,,,,,,,,,
Cc1nccn1CCC1CCCCN1C(=O)CCc1nnc(-c2ccsc2)o1,CID16192489,,,,,,,,,,,,,,,0.0,,
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccn1,CID2594934,,0.0,,,,,0.0,,,,,,0.0,,,,
Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1,CID2879379,,,,,,0.0,,,,,,,,,,,
CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1,CID1285279,,,,,,,,,,,,0.0,,,,,
O=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2,CID3139332,,,,,,0.0,,,,,,,,,,,
O=C(c1ccccc1)c1ccc2nc(-c3cccnc3)[nH]c2c1,CID5339089,,,,,,0.0,,,,,,,,,,,
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,CID251561,,,,,,,,0.0,,,,,0.0,,,,
COc1cccc(/C=N/NC(=O)CCn2nnc3ccccc32)c1,CID946223,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12,CID776924,,,,,,0.0,,,0.0,,0.0,,,0.0,,,
O=C1CC(NCCN2CCOCC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,CID661474,,,,,,,,,,,,,,,,0.0,
CSc1nsc(SC)c1NC(=O)Nc1ccccn1,CID684679,,,,0.0,0.0,,,,,,,,,,,,
Cc1csc2c(=O)n3c(nc12)CCCCC3,CID658824,,,,,,,0.0,,,,,,,,,,
O=C(NC1c2ccccc2-c2ccccc21)c1ccco1,CID712598,,,0.0,,,0.0,0.0,,0.0,0.0,,,,,,0.0,0.0
O=C(NCC1CCCCC1)c1ccco1,CID1245006,,,,,,,0.0,0.0,0.0,,,0.0,,,,0.0,
O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,CID3244211,,,,0.0,0.0,,,0.0,,,,,,,,,0.0
COc1ccc(NC(=O)CSC2=NC(=O)CC(C)=N2)cc1,CID3244210,,,,,0.0,,,,,,,,,,,,
Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,CID3244212,,,,,0.0,,,,,0.0,,,,,,,
c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2,CID3244215,,,,,,,,,,,,,0.0,,,,
Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,CID3244219,0.0,0.0,,,,,,0.0,,,0.0,,,,,,
O=C1C=C/C(=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)C=C1O,CID16189703,,,,,,,,,,,,,,,0.0,,
CC1(C)NC(=O)N(CC(O)CN2C(=O)CCC2=O)C1=O,CID652154,,,,,,,0.0,,,,,,,,,,
O=C(Nc1ccc(F)cc1F)C1=CC2=NC3CCCCC3C(C(F)(F)F)N2N1,CID5741817,,,,,,,,,,,,,,,,,0.0
S=C(c1cccs1)N1CCCC1,CID672352,,,0.0,,,,,,,,,,,,,0.0,
Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O,CID1306372,,,,,0.0,,,0.0,,,0.0,,,,,0.0,0.0
CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,CID3895178,,,,,,,,,,,0.0,,,0.0,,,
Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,CID2135664,,,0.0,,,,,,,,0.0,,,,0.0,0.0,
Cc1c(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,CID1534282,,,,,,0.0,,,,,,,,,,,
CCC(C)(NC(=O)c1ccc(=O)[nH]c1)C(=O)NC1CCCC1,CID4076919,0.0,,0.0,,,,,,0.0,,,,,,,0.0,
CCN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O,CID2929910,,,,,,,,,,,,,,0.0,,,
COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1,CID858983,,,,,,,,,,,0.0,,,,0.0,,
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,CID2133620,,,,0.0,,,0.0,0.0,0.0,,,,,,,0.0,
NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1,CID1522621,,,0.0,,,,,,,,,,,,,,0.0
CC1(C)CC(=O)c2sc(NC(=O)Cc3cccs3)nc2C1,CID889800,,,,,,,,,0.0,,0.0,,,,0.0,,
COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1,CID4616029,,,,,0.0,,,,,,,,0.0,,,,0.0
CC1Cc2ccccc2N1C(=O)CCn1c(=O)oc2ccccc21,CID3163796,,,,,,,,,,0.0,,,,,,,
O=C(CCn1c(=O)oc2ccccc21)NCc1ccc2c(c1)OCO2,CID3163795,,,0.0,,,,0.0,,,,,,,,,,
Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCCc2ccccc21,CID2087990,,,,,,,,,,0.0,,0.0,,,,,
Cc1cc(C)c(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c(C)c1,CID1295958,,,,,,0.0,,,,,,,,,,,
O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1,CID990849,0.0,,,0.0,,,,,,,0.0,,,,,,
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3,CID990847,,0.0,0.0,0.0,,,0.0,,,0.0,,,,,,0.0,
Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1,CID1635085,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCCNC2=O)cc1,CID664977,,,,0.0,,,0.0,0.0,0.0,,,,,,,,
CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1OCC,CID4840625,,,,,,,,,0.0,,,,,,,,
Cc1ccc(C(=O)NC(C)(COc2nonc2C)COc2nonc2C)cc1,CID1314466,,0.0,,0.0,,,,,,,,0.0,,,,,
CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)cc1,CID2099550,,,,,,,,,,0.0,,0.0,,,,,
O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1,CID2079871,,,,,0.0,,,,0.0,,,,,,,,
O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1,CID5219757,0.0,0.0,,,,,0.0,,,,,,0.0,,,,
O=C(Nc1ccccc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1,CID2884899,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc2n1,CID2092056,,,0.0,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)sc2c1CCCC2,CID1330292,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1,CID4969539,,,,,,,,,,,0.0,,,,,,
CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1,CID1442685,,,,,,0.0,,,,,,,,,,,
CSc1nsc(SC)c1NC(=O)N1CCCC1,CID691684,,,,,0.0,,,,,,,,,0.0,0.0,,
Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O,CID2082174,,0.0,,,,,,,,,,,,,,0.0,0.0
CCOc1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)cc1,CID892370,0.0,,,,,,0.0,,,,,,0.0,,,,
O=C(NCc1ccccn1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,CID3245934,,,,,,,,,0.0,,,,,,,,
Cn1c2ccccc2c2nnc(SC3CCOC3=O)nc21,CID6400964,,,0.0,,,0.0,0.0,,,,,,,,,,
Cc1cc(C)cc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1,CID4023277,,,,,,,,,,,,,,,0.0,,
COc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1,CID1263354,,0.0,0.0,,,,0.0,,0.0,0.0,,0.0,,0.0,,0.0,
COc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)cc1[N+](=O)[O-],CID4019447,,,,,,,,,,,,,,,0.0,,
Nc1nn(-c2cccc(F)n2)cc1-c1ccc(Cl)cc1,CID1478416,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,CID2323616,,,,0.0,,,,,,,,0.0,,,,,0.0
O=C(NCc1ccccn1)c1nnc(Cc2ccc(Cl)cc2)o1,CID5308447,0.0,,,,,,,,,,,,,,,0.0,
CC(C)(C)c1nc(SCC(=O)NCc2cccs2)c2ccccc2n1,CID1442450,,,,,,,,,,,,,,,0.0,,
Cc1cccc(-n2cc(-c3ccccc3)c3c(=O)nc[nH]c32)c1,CID2049542,,,,,,,,,,,,,,,0.0,,
O=c1nc(NCc2ccccc2)[nH]c2c1CCCC2,CID667089,,,,0.0,,,0.0,,,,,,,,,0.0,0.0
CN1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2cccs2)CC1,CID992968,,,,,,,,,,,,,,,0.0,,
COc1cccc(C(=O)/C=C2\Nc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3NC2=O)c1,CID12004491,,,,,,,,,,,,,,0.0,,,
O=C(Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21)N1CCCC1,CID654355,0.0,,,,,,,,,,,,,,,,0.0
O=C(Nc1nc(-c2ccco2)cs1)c1ccccc1,CID654359,0.0,0.0,,,0.0,,0.0,,,,0.0,,,,,,
CC1(C)CC(=O)C(=CNCc2cccnc2)C(=O)C1,CID774178,,0.0,,,,0.0,,0.0,,,,,,,,,
COc1cccc2c(=O)n(CC(=O)NC3CCCCC3)ccc12,CID2149366,,,,,0.0,,0.0,,0.0,,0.0,0.0,,,,,0.0
c1cnc(Oc2ccc(-c3nnco3)cc2)cn1,CID2545881,,,0.0,,,,,0.0,,,,,,,0.0,,
COc1cccc2c(=O)n(CC(=O)NC3CCCC3)ccc12,CID2149365,,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0
O=C(Nc1ccncc1)c1cccs1,CID676266,,,,,0.0,,,,,,,0.0,,,,,
Cc1ccccc1C(=O)NCCNC1=NS(=O)(=O)c2ccccc21,CID3438838,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
Cc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,CID664502,,0.0,,0.0,,,,,,,,0.0,,,,0.0,
N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1,CID1487460,,,,,,,,,,,,,,,0.0,,
O=C1Nc2ccccc2/C1=C1/SC(=S)N(c2ccc(F)cc2)C1=O,CID5346883,,,,,,0.0,,,,,,,,,,,
Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1,CID1261935,,,,,,,0.0,,0.0,,0.0,,,,,0.0,
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1,CID1261934,0.0,0.0,,,0.0,,,,0.0,,0.0,,0.0,,,,0.0
Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)c(C)oc3c2)cc1,CID3722211,,,,,,,,,,,,,,,0.0,,
C=C1Cn2c(nnc2-c2ccc(Cl)cc2)S1,CID714914,,0.0,0.0,0.0,0.0,,,,,,,,,,0.0,,0.0
Cc1cc(-c2ccccc2)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,CID2911476,,,,,,0.0,,,,,,,,,0.0,,
O=C(O)CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)O)C4=O)cc2C1=O,CID3988696,,,,,,,,,,,,,,0.0,,,
Cc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C,CID778140,0.0,0.0,,,0.0,,0.0,,,,,,,,,0.0,0.0
CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C2CCCN32)CC1,CID2766181,,,,,,,,,,,,0.0,,,,,
COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1,CID653037,0.0,,,,,,,,,,,,,,,0.0,
Cc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)no1,CID653030,,0.0,,,,,,0.0,0.0,,0.0,,,0.0,,,
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CID3229,,,0.0,,,,,,,,,,,,,,
c1ccc(CNC2=NCCC2)nc1,CID2100977,,,,,,,,,,,,0.0,,,,,
Cc1c(/N=C/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,CID544828,0.0,,,,,,,,,,,,,,,,
Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1,CID2180801,,,,,,,,,,,,,,0.0,,,
CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C,CID2418391,,,,,,,,,,,,,,0.0,,,
O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,CID2998680,,0.0,,0.0,,,,,,0.0,0.0,0.0,,,,0.0,0.0
CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(=O)c3cc(C)cc(C)c3[nH]2)n1,CID2998687,,,,,,,,,0.0,,0.0,,0.0,,,,0.0
O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc2c(c1)OC(F)(F)O2,CID2998684,,,0.0,,,,,,,,,,0.0,,,,
COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c3nnnn3c2c1,CID3214870,,,,,,,,,,,0.0,,,,,,
Cc1ccc(C2SCC(=O)N2Cc2cn3ccsc3n2)o1,CID2998689,,,,0.0,0.0,0.0,0.0,,,,,,,,,,
Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2,CID2998688,0.0,0.0,,,0.0,,,,,,0.0,,,,,,
N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,CID829946,,,0.0,,,,,,,,,,0.0,,,,
O=C(CCSc1nccn1Cc1ccccc1)N1CCOCC1,CID2853369,0.0,0.0,,,,,,0.0,,,,,,,0.0,,
Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2,CID712803,,,,,,,,,,,,0.0,,,,,
O=C(NCc1cccnc1)c1ccc(COc2cccc3ccccc23)o1,CID2166258,,,,,,0.0,,,,,0.0,0.0,,,,,
O=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccccc1,CID1115919,,,,,,,,,,,,,,0.0,,,
CSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1,CID2359389,,,,,,,,,,,,,,0.0,,,
O=C(CSc1ccc(Cl)cc1)Nc1ncccn1,CID2462778,,,,,,,,,,,,,,,0.0,,
CCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1173404,,,,,,,,,,0.0,0.0,,,,,,
O=C(CCSc1ccccc1)Nc1ncccn1,CID2231493,,0.0,,0.0,,,,,,,0.0,,,,,,0.0
CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,CID3236953,0.0,,,,,,,,,,,,,,,,
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)cc1,CID3236952,,,,,0.0,,,,,,,,,,,,0.0
O=C(NCc1cccnc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,CID3236951,,,,,,,,0.0,,,,,,,,,0.0
Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1,CID3236956,,,,,,,,,0.0,,,,,,,,0.0
COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1,CID3241244,,,,,0.0,0.0,,0.0,,,,,,,,,
Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,CID2309467,,,,,,,,,,,,0.0,,,,,
CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,CID3241240,,,,,0.0,,,0.0,0.0,,,,0.0,,,,
O=C1C2CCCN2C(c2ccncc2)N1c1ccc(Cl)c(Cl)c1,CID3241243,0.0,,,,,,,,,,,,0.0,,,,
OCC1N=C(c2ccccn2)OC1c1ccccc1,CID3241242,,,0.0,,,0.0,,,,,,,0.0,,,,
Cc1nn(-c2ccccc2)c2sc(C(=O)n3cccn3)cc12,CID678297,,0.0,,0.0,,0.0,,0.0,,,0.0,,,,,0.0,
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,CID2212081,,,,,,,,,,0.0,,,,,,,
O=C(NN/C=C1/C=CC=N1)c1ccc2c(c1)OCO2,CID5410869,,,,,,,,,,,,,,0.0,,,
O=C(CCSc1ccccc1)NCCN1CCOCC1,CID2226422,,0.0,,,0.0,,0.0,,0.0,,,,,,,,
Cc1cc(=O)nc(-n2[nH]c3c(c2=O)CCCC3)[nH]1,CID387161,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,CID680776,,,,,,0.0,,,,,,,,,,,
O=c1oc2ccccc2n1CCCCCn1c(=O)oc2ccccc21,CID659603,0.0,,,,,0.0,,0.0,,,,,,,,,0.0
CSc1nc2ccccc2n1C(=O)NC1CCCCC1,CID659604,,,,,,,,,,,0.0,,0.0,,0.0,0.0,
Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12,CID651459,0.0,,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,
O=C(Nc1ccccn1)NC12CC3CC(CC(C3)C1)C2,CID651455,,,,0.0,,,0.0,,,,,,,,,0.0,
O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1,CID651454,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,,,
O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccc2c(c1)OCO2,CID5310274,,,,,,,0.0,,,,,,,,,,
Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCC1,CID935604,,,,,,,,,,,,,,,0.0,,
Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1,CID2513609,,0.0,0.0,0.0,,,,,,0.0,0.0,,0.0,,0.0,,
CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCCc2ccccc2)C3C1=O,CID5308085,,,,,,,,0.0,,,,,,,,,
Cc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2s1,CID976745,0.0,0.0,,0.0,,,,,,,,,,,,0.0,0.0
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1)O2,CID5308082,0.0,0.0,,,,,,0.0,,,,,,,,0.0,
Cc1nc2c(cc1C(=O)/C=C/c1ccccc1)CCCC2,CID5720078,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)nc(-n2[nH]c(C)cc2=O)[nH]1,CID4371854,,,,,,0.0,,,,,0.0,,,,,,
COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1,CID1083882,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1,CID2532639,,,,,,,,,,,,,,,0.0,,
COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,CID2997765,,0.0,,,0.0,,,,,,,0.0,,,,0.0,
CC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1,CID2997761,,0.0,,,,0.0,,,,,0.0,,,,,,
O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCC1,CID2997763,,,,,0.0,,0.0,,,,,,,,,,
Cn1ccnc1SCC(=O)NC1CCCCC1,CID2997769,,,,,,,,,,0.0,,,0.0,,0.0,,
O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1cccs1,CID2712126,,,,,,,,,,,,,,0.0,,,
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccco3)n2)o1,CID3175043,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccncc1)Nc1ccc(F)cc1F,CID2211956,,,,,,,,,,,,,,,,,0.0
COc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,CID3221005,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1,CID2214830,,,,,,,,,0.0,,0.0,,,0.0,,,
CCCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCO)SC1=S,CID1821497,,,,,,,,,,,,,,0.0,0.0,,
Cc1c(C(=O)NN2CCOCC2)oc2c1ccc1ccccc12,CID2492562,,,,,,,,,,,,,,0.0,,,
COc1c2c(=O)n(-c3ccccc3C)[nH]cc-2ccc1=O,CID658550,,,,,0.0,,0.0,,,0.0,,0.0,,,,,
O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,CID2370229,,,,,,0.0,,,,,0.0,,0.0,,,0.0,
O=C1CN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2N1,CID2416704,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21,CID650725,0.0,,,,,,,,,,0.0,,,,,,
O=C(Nc1ccncc1)Nc1ccccn1,CID650726,,0.0,,,,,0.0,0.0,,,0.0,,0.0,,,,0.0
O=C(CSCc1ccccn1)Nc1ccccc1,CID650720,,0.0,,0.0,0.0,,0.0,,,,,,0.0,,,,0.0
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc2c(c1)OCO2,CID648823,,,,,0.0,,,,0.0,,,0.0,,,,,
Cc1cc(C(=O)NCc2ccco2)cs1,CID1245657,,,,,0.0,,0.0,,,0.0,,,,,,,
O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,CID4309872,,,,,,0.0,,,,,,,,,,,
Cc1cc(NC(=O)CSc2nnnn2Cc2ccccc2)no1,CID648828,,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1,CID2095889,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCC1,CID2353564,,,,,,,,,,,,,,0.0,,,
O=C(Cc1cccc2ccccc12)NNC(=O)Nc1cccc(Cl)c1,CID1028288,,,,,,0.0,,,,,,,,,,,
O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1,CID2566528,,,,,0.0,,,,,0.0,,,0.0,,,,
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1,CID1164916,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,CID3238316,,0.0,,,0.0,,,,,,0.0,,,0.0,,0.0,
CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1,CID3238314,0.0,,,,,,,,,,,,,,,,
O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccco1,CID3238313,,,,0.0,0.0,,,0.0,,,,,,,,,0.0
COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F,CID2112925,,,,0.0,,,,,,,,,,,,,0.0
c1ccc2c(c1)nc(N1CCN(C3CCCCC3)CC1)c1nnnn12,CID3238311,,,,0.0,0.0,,,,,,,,,,0.0,,
O=C(CSc1ncn[nH]1)NC1CC2CCC1C2,CID2978005,,,0.0,,,,,,,,,0.0,,,,,
O=C(c1ccccc1)N1CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,CID2855076,0.0,,,0.0,,0.0,0.0,,,0.0,,0.0,,,,,
CCOc1ccc(CC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC,CID5307138,0.0,,,0.0,,,,,,,,,0.0,,,,
O=c1c2ccccc2nc2n1CCCS2,CID695208,,,,,,,,,,,,,0.0,,0.0,,
O=C(Cc1cccs1)Nc1ccccn1,CID836204,,0.0,,0.0,0.0,,,,,,,,0.0,,,,0.0
O=C1C=C/C(=C\Nc2ccc3ncccc3c2)C(O)=C1,CID5389237,,,,,,0.0,,,,,,,,,,,
O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1,CID3709724,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(CCO)CC1,CID1380682,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1ccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1C,CID3917723,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,CID756366,,0.0,,0.0,,,,0.0,,,,0.0,,,,,
Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1,CID756360,,,0.0,,,,,,,,0.0,,0.0,0.0,,,0.0
c1ccc(-c2nc3ccccc3s2)nc1,CID12856,,,,,,,,,,,,,0.0,,0.0,,
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1,CID4043682,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Br)o1,CID2872174,0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,,
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1,CID3236569,,0.0,,,0.0,,,,,,,,0.0,,,0.0,0.0
COc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC,CID3236562,,0.0,,,,,,,,,,,,,,,
Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3236563,,,,,,,,,,0.0,,,,,,,
COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccc(C)cc13)oc1ccccc12,CID2965581,,,,,,,,,,,,0.0,,,,,
Clc1ccc(-c2onc3c2CCCC3)cc1,CID2768106,,,,,,,,,,,0.0,,,,,,
CC1=C(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)OCCO1,CID16190965,,,,,,,,,,,,,,,0.0,,
O=C(NCc1ccco1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,CID11958442,,,,,,0.0,,,,,,,,,,,
Nc1ncnc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12,CID1234278,,,,,,,,,,,,1.0,,,,,
COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1,CID12006175,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,CID3237697,,,,,,0.0,,0.0,,,,,,,,0.0,
CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2,CID3237694,,0.0,0.0,,,,,,,,,,,,,,0.0
COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)NC1c1cc(C)ccc1C,CID2981624,0.0,,,,,,,,,0.0,,,0.0,,,0.0,
CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccsc4)C3C1CC2,CID658088,,,0.0,,,,,,,,,,,,,,
Cc1cccc(C)c1NC(=O)COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccc2)c1,CID1814952,,,,,,,,,,,,0.0,,,,,
CCOCCn1cnc2sc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)c(C)c2c1=O,CID3245444,,0.0,0.0,,0.0,,,,,,,,,,,0.0,
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCC2,CID3245441,,,,,,0.0,,,,,,,,,,,0.0
O=c1cc(-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,CID661929,,0.0,0.0,0.0,,,,,,,,0.0,,,0.0,,
c1ccc(-n2nnnc2NCCc2c[nH]c3ccccc23)cc1,CID2547245,,,,,,,,,,,,,,,0.0,,
O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccccc2)CC1,CID3240465,0.0,,,,,,,0.0,0.0,0.0,,,,,,,
O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1,CID1329086,,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,0.0,
COc1ccccc1/C=N/N1C(=O)C2C3C=CC(CC3)C2C1=O,CID4655469,,,,,,,,,,,,,,,0.0,,
Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1,CID2102805,0.0,,,,,,0.0,,0.0,,,,,,,0.0,
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,CID2095290,0.0,,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,0.0
CC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1S(=O)(=O)c1ccc(C)cc1,CID3240342,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1,CID2132437,,,,,,0.0,,,,,,,,,,,
c1nc2sc3c(c2c2nnnn12)CCC3,CID3146872,,,,0.0,,,,,,,,,,,,,
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1,CID3211229,,,,,,,,,,,0.0,,,,,,
c1ccc(-c2nnc3n2NC(c2ccc4c(c2)OCO4)S3)cc1,CID2958396,,0.0,0.0,,,,,,,,,,,,,,
COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1,CID796176,,,,,,,,,0.0,,,,,,,,
CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1,CID1119052,,,,,,,,,,,,,,0.0,,,
COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1,CID3170512,,,,,,,,,,,0.0,,,,,,
COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccncc3)c2=N)cc1,CID664830,,,,,,,,,,,,,,,,0.0,
Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,CID1287365,,,,,,,,,,,,,,0.0,,,
CC1(C)C2CCC1(C)C(OC(=O)CCn1ccnc1)C2,CID664834,,,,,,,,,,0.0,,,,,,,
CC1(C)Cc2nc(-c3ccccc3)n3cnnc3c2CO1,CID665120,,0.0,,,,0.0,,,,,,,0.0,,0.0,,
CC(O)c1c(OCc2ccccc2)ncnc1OCc1ccccc1,CID2865233,0.0,,0.0,,,,,,,,,,0.0,,,,0.0
O=C(CC1CCCCC1)NCc1ccccn1,CID806688,,0.0,,,,,0.0,0.0,,,,0.0,,,,,
Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1,CID751871,,,,,,,,,,,,,,0.0,,,
COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1,CID1490128,,,,,,,,,0.0,,,,,,,,
Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1,CID1331044,,,,,,,,,,,,,,0.0,,,
COc1ccccc1/C=C/C=N/n1c(-c2ccncc2)n[nH]c1=S,CID1603830,,,,,,,,,,,,,,0.0,,,
O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O,CID752384,,,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,
O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCc2ccccc2C1,CID5163063,,,,,,,,,,,,,0.0,,,,
CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1,CID2550604,,,,,,,,,,,0.0,0.0,,,,,
CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3,CID1389857,,,,,,,,,,,,0.0,,,,,
O=C(Cc1cccs1)NCc1ccco1,CID842249,,,,0.0,0.0,,0.0,0.0,,,,,,,,,
COc1cccc2cc(-c3nnc(SCC(=O)NCCc4ccccc4)n3C)oc12,CID1092832,,,,,,,,,,,0.0,,,,,,
O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3,CID694866,,,,,,,,,,0.0,,0.0,,,,,
COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC,CID12005062,,,,,,,,,,,,,,0.0,,,
COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3cccs3)n2)c1,CID1143452,,,,,,,,,,,0.0,,,0.0,,,
Cc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,CID2115888,0.0,0.0,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,0.0,,,
Cn1c(=O)c2cn(-c3cccc4ccccc34)cc2n(C)c1=O,CID661179,,0.0,,,,,,,,,,,0.0,,,,0.0
Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1,CID5401039,,,,,,,,,,,,,,0.0,,,
CCc1cccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)Nc3ccc(F)cc3)n2)c1,CID1257248,,,,,,0.0,,,,,,,,,,,
CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C(=O)c2cccs2)CC1,CID16190362,,,,,,,,,,,,,,,0.0,,
CC(C)(C)C1=C2C(=NC(N)=C(C#N)C2c2cccs2)ON1,CID5771269,,,,,,,,0.0,,,,,,,,,
c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3,CID5071411,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccco1)C1CCN(c2nnc(-n3cccc3)s2)CC1,CID5309442,0.0,,,,,,,0.0,,0.0,,,,,,,
COCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1C,CID2553149,0.0,,,,0.0,,,,0.0,,,,,,,,
Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1,CID4671147,,,,,,0.0,,,,,,,,,,,
CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCOCC2)C1,CID5309440,,0.0,,,,,,,,,,,,,,0.0,
COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC,CID3508338,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1,CID663159,0.0,0.0,,,,,,,,,,,0.0,,,,
CC1=C2C(=NC3=C(C(=O)CCC3)C2c2ccccn2)N(c2ccccn2)N1,CID5823875,,,,,,,,,,,,0.0,,,,,
CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1,CID3895506,,,,,,,,,,,,,,,0.0,,
O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1,CID654426,0.0,,,,,,,,,,,,0.0,,,0.0,
Cc1nn(C)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1,CID654499,0.0,0.0,,,0.0,,,,,,,,,,,,
O=C(NCCC(=O)N1CCNC1=O)OCc1ccccc1,CID654497,,,,0.0,,,,0.0,0.0,,,,,,0.0,,
COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccoc2C)c1,CID654495,0.0,,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0
CC12CN3CC(C)(CN(C1)C31C(=O)N(Cc3ccccc3)c3ccccc31)C2=O,CID654492,,,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,,,
O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccco1,CID654490,,0.0,,,,,,,0.0,,,,,0.0,,0.0,
CC(SC1=NNC(=C2C=CC(=O)C=C2)O1)C(=O)Nc1cccc2ccccc12,CID5770136,,,,0.0,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1,CID1108134,,,,,,0.0,,,,,,,,,,,
N#Cc1cnn2c1nc(N1CCOCC1)c1ccccc12,CID1474968,,,,,,0.0,,,,,,,,,,,
COc1ccccc1C1(CC(=O)N2CCOCC2)CCOC(C(C)C)C1,CID661587,,,0.0,,,,0.0,,,,,,,,,,
CC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O,CID750712,,,0.0,0.0,,,,,0.0,0.0,0.0,,0.0,,,0.0,
CCCn1c(=O)c2ccccc2n2c(SCN3C(=O)c4ccccc4C3=O)nnc12,CID2493153,,,,,,,0.0,,,,,,,,,,0.0
N#CCN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,CID1088154,,,,,,,,,,0.0,,,,,,,
Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C,CID930864,,0.0,,,,,,,,,,,0.0,,,,
Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1,CID2203173,,,,,,0.0,,,0.0,,0.0,,,,,,
O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,CID1176979,,,,,,,,,,,0.0,,,,,,
O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,CID649582,,,,0.0,,,0.0,,,,0.0,,,,,,
Cc1nn2c(=O)cc(COC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2s1,CID4840322,,,,,,,,,,,0.0,,,,,,
c1cnc(-c2noc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)n2)cn1,CID16188919,,,,,,,,,,,,,,0.0,,,
Cc1occc1C(=O)N1CCN(S(C)(=O)=O)CC1,CID1245954,,,,,,,,,,,,,,,,,0.0
O=C(NCN1CCN(c2ccccc2F)CC1)c1ccccc1,CID966810,,,0.0,0.0,,,,,,,,,,,,,
O=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1,CID3238015,,,,,,,,,,0.0,,,,,,,
CCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3,CID666817,,,0.0,,,,,0.0,0.0,,0.0,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1,CID3238012,0.0,,,0.0,0.0,0.0,0.0,,,,,,,,,,
CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,CID2567904,,,0.0,,,,0.0,,,,,0.0,0.0,,,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCOc5ccccc54)C3=O)CC2)cc1,CID2997831,,,,,0.0,,,,,,,,,,,,0.0
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCc4ccccc43)ccc21,CID2997833,,,0.0,,0.0,,,,0.0,,,,,,,,0.0
CCOc1ccc(OCCN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,CID2997835,,,,,0.0,,,,0.0,,0.0,0.0,,,,,0.0
O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2,CID2997834,0.0,,,,,,,,,,,,,,,,0.0
COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1,CID2997837,,,,,,,,,,,,,0.0,,,,
CN(C)C(CNC(=O)CCCc1c[nH]c2ccccc12)c1ccco1,CID2997836,0.0,,,,,0.0,,,0.0,,0.0,,,,,0.0,0.0
COc1ccc(S(=O)(=O)n2c(CCN3CCOCC3)nc3ccccc32)cc1,CID646739,,0.0,,0.0,0.0,,0.0,,,,,,,,0.0,0.0,
COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2,CID646737,,,,0.0,0.0,,,,,,,,,,,,
O=C(NC(Cc1ccccc1)C(=O)NCc1ccccn1)c1ccco1,CID2956096,,,,,,,,0.0,,,,,,,,,
O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,CID3241235,,,,,0.0,,,,0.0,0.0,0.0,,0.0,,,,
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1COc2ccccc2O1,CID2957948,,,,,,,,0.0,,,,,0.0,,,,
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCC2CCCO2)cc1,CID2934240,,,,,0.0,,0.0,,0.0,,,,,,,,
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1,CID1006693,,,,,,,,,,,,,,,0.0,,
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccco1,CID2300821,,,,,,,,,,,,,,0.0,,,
O=C1c2oc3ccccc3c(=O)c2C(c2cccs2)N1CCCN1CCOCC1,CID664604,,,,,,,,0.0,,,0.0,,0.0,,,0.0,
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C,CID3130817,,,,,,,,,0.0,0.0,0.0,0.0,,,,,
C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1cnccn1,CID3417399,,,,,,,,,,,,,,,0.0,,
CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21,CID1252137,,,,,0.0,,,0.0,,0.0,,,,,,,0.0
O=C1CC(c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1,CID2916627,,,0.0,,,,,,,0.0,,,,,,,0.0
COc1ccc(CCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1,CID2897038,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)N1CCCc1nc(-c2cccnc2)no1,CID974841,,,,,,,,,,,,0.0,,,0.0,,
Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)o1,CID3242039,,,,,0.0,,,,,,,,,0.0,,,
NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(NN=C2C=CC(=O)C=C2)c1=O,CID5494763,,,,,,,,,,0.0,0.0,,,,,,
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1085585,0.0,,,,0.0,,,,,,,,,,,,
COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2,CID3553484,,,,,,,,,,0.0,,,,,,,
Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3,CID664608,0.0,0.0,,,,,0.0,,0.0,,,,,,,,
O=C(Nc1cccc2ccccc12)c1onc2c1CCCC2,CID850381,,,,,,,,,,,,0.0,,0.0,,,
O=C(CSC1=NN/C(=C2\C=CC=CC2=O)O1)Oc1ccc(OCc2ccccc2)cc1,CID6097134,,,,,,0.0,,,,,,,,,,,
CC1=CS/C(=C(\N=O)c2csc(C)n2)N1,CID5742500,,,,,,,0.0,,,,0.0,,,,,,
CCCCN(C(=O)CN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,CID2999696,,,0.0,,,,,,,,,,,,,,
COc1ccccc1NC(=O)/C(C#N)=C/C=C/c1ccco1,CID843191,,,,,,,,,,,,0.0,,,,,
CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O,CID2999691,,,,,,0.0,,,0.0,,0.0,,0.0,,,,
O=C(Nc1nc(-c2ccccn2)cs1)C1CC1,CID2359065,,0.0,,,,,0.0,0.0,,0.0,,,,,,,0.0
CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1,CID972660,,0.0,,,,,,0.0,,0.0,,,,0.0,0.0,,
Cc1nn(C)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1,CID644773,0.0,0.0,,0.0,0.0,,,,,,,,,,,0.0,
COCCN(C(=O)CCC(=O)Nc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1,CID644770,,,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,
O=C(O)C1CSC(c2ccccc2)N1C(=O)c1ccco1,CID644771,,0.0,,,,,,,0.0,,,,,,,,
CC1(C)CC2(CCO1)NCCN1C(=O)CSC12,CID644776,,,,0.0,0.0,,,,,,,,,,,,
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc2c(c1)OCO2,CID1350585,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl,CID1974879,,,0.0,,0.0,,0.0,,,,,,,0.0,0.0,,0.0
Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,CID741178,,,,,,,,,,,,,,0.0,,,
O=C1C=Cc2c/c(=C3\NC4=C(CCc5ccccc54)S3)c(=O)oc2=C1,CID5412569,,,,,,,,,,,,,,0.0,,,
COc1ccc(C)cc1-n1nnnc1SCC1CCCCO1,CID2997968,0.0,,,,,,,,,,,,,,,0.0,
CC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1,CID3237101,,0.0,,,,,,,,,,,,,,,
CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12,CID3241565,,,,0.0,,,,,,0.0,,,,,,,
COC(=O)c1cc2c(cc1NC(=O)CSCCc1ccccn1)OCO2,CID3241569,,,,,,,,,,,0.0,,,,0.0,,
CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21,CID2557934,,,,,,,,,,,,0.0,,0.0,,,
O=C(COc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,CID685759,,,,,,0.0,,,,,,,,,,,
COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1OC,CID3102340,,,,,,0.0,,,,,,0.0,,,,,
CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,CID601673,,,,,,,0.0,0.0,,,,,0.0,,,0.0,
COc1ccc(CC2(CO)CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)cc1,CID16192054,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1,CID5042163,,,,,,,,,,,,,,,0.0,,
O=C(NC1CCCCC1)N1CCCC(c2nc(-c3cccs3)no2)C1,CID3226278,,,,,,0.0,,,,,,,,,,,
CCCC(=O)N1CCCC(c2nc(-c3cccs3)no2)C1,CID3226277,,,,,,,,,,0.0,,,,,,,
CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(C)CC3)c2c1,CID986600,0.0,,,,,,,,0.0,,,0.0,,,,,0.0
Cc1ccc(-n2nnnc2-c2cnc3ccc(Cl)cc3c2-c2ccccc2)cc1,CID2812440,,,,,,,,,,,,,,0.0,,,
COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC,CID2132141,,,,,,0.0,,,,,,,,0.0,,,
Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1,CID1245692,0.0,,0.0,,0.0,,0.0,,,,,,,,,,0.0
COC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2Oc2ccccc2Br)C=C1,CID5389955,,,,,,,0.0,,,,,,,,,,
COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O,CID5389956,,,,,,,,0.0,,,,,,,,,
CC1CC(c2ccccc2)N2NC(N3C(=O)c4ccccc4C3=O)=NC2=N1,CID5389957,,,,,,,0.0,,,,0.0,,,,,,
CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1N,CID563874,,0.0,0.0,,0.0,,,,,0.0,,,,0.0,0.0,,
O=C(Oc1ccc(-c2ccccc2)cc1)N1CCCCC1,CID2236013,0.0,,0.0,,,,,,,,,,,,,,
CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O,CID2128942,,,0.0,,,,0.0,,,,,,,,,,
CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C,CID2128947,,,0.0,,0.0,,,0.0,,0.0,0.0,,0.0,0.0,,,
Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,CID2211856,0.0,,,,,,,,,,,,,,0.0,0.0,
Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2n1,CID3242816,,,,,0.0,,,0.0,,0.0,0.0,,,,,0.0,
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1cccnc1,CID3242813,0.0,0.0,,,0.0,,,,,0.0,,,,,,0.0,0.0
Cc1nc2ccccc2c2oc(C(=O)NCCN3CCCCC3C)cc12,CID5308544,,,,,,,,,,0.0,,,,,,,
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1,CID5308545,,,,,,,,,,,0.0,,,,,,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2,CID5308547,,,,,,,,,,0.0,,,,,0.0,0.0,
O=C(Cn1cc2c(n1)CCCCC2)NC1CCN(Cc2ccccc2)CC1,CID5308540,0.0,,,0.0,,,,,,,,,0.0,,0.0,,
CCN1CCCC1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,CID5308541,,,,,,,,,,,,,,,,0.0,
O=C(Cn1cc2c(n1)CCCC2)NCc1cccs1,CID5308543,,0.0,,0.0,,,,,,,,,0.0,,,,0.0
Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1,CID1292272,0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,0.0,
Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,CID1345642,,,,,,0.0,,,,,,0.0,,,,,
O=C(NN/C=C1/C=CC=N1)c1cccc([N+](=O)[O-])c1,CID5719122,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,CID3000223,,,0.0,,0.0,,,,0.0,,,,,,,,
Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2CC2CCCO2)cc1,CID3000224,,0.0,,,0.0,0.0,,,,,,0.0,,,,,
CC(C)CCN1CCN(C2CSCCSC2)CC1CCO,CID16191372,,,,,,,,,,,,,,,0.0,,
COc1ccccc1Nc1nc(C2(C)CCC(=O)O2)cs1,CID646701,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,
Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,CID895537,,,,,,,,,,,,0.0,,,,,
c1ccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)nc1,CID653409,,0.0,,,,0.0,,,,,,,,,,,
CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1,CID2898647,,,,,,,,,,0.0,0.0,,,,,,
N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1,CID659428,,0.0,,,,,,0.0,,,,0.0,,,,,
Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,CID973789,,0.0,,,,,,,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0
O=C(Oc1cccc(Oc2ccccc2)c1)N1CCOCC1,CID973780,0.0,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)c1ccccc1,CID973782,0.0,0.0,0.0,,,,,0.0,0.0,,,,0.0,,,,
Cc1nn(S(=O)(=O)N2CCCCC2)c(C)c1Br,CID973785,,,,,,,,,0.0,,,0.0,,0.0,,0.0,0.0
O=S(=O)(N1CCOCC1)n1nnc2ccccc21,CID973787,,,0.0,,,,,,,,,,,,,,
Cn1nnnc1SCc1cccc2ccccc12,CID2630172,,,,,,,,,,,,,,,0.0,,
Cn1nnnc1SCc1cc(=O)n2ccsc2n1,CID2630170,,0.0,,,,,,,,0.0,,,,0.0,,,
Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3=NCCS3)C2)cc1,CID653946,,,,,0.0,,,,,,,,0.0,0.0,,,
O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccncc1,CID1040380,,,,,,,,,,,,,,,0.0,,
CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1Sc1ccc(C)cc1,CID4256440,,,,,,,,,,,,,,,0.0,,
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,CID1047653,,,,,,,,,,,,,,,0.0,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1cccnc1,CID2831236,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1,CID3371316,,,,,,,,,,,,,,,0.0,,
Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c1,CID16191997,,,,,,,,,,,,,,0.0,,,
Cc1cc(CN2CCN(CCC#N)CC2)c(O)c(C2(C)CCCCC2)c1,CID2059984,0.0,,0.0,,,,,0.0,,,,,,,,,
COCc1cc(C)nc(SCC(=O)Oc2ccc(Cl)cc2)c1C#N,CID1508115,,,,,,,,,,,,,,,0.0,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21,CID5308093,0.0,,,,,,,,,,,,,,,0.0,
O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccnc1Cl,CID2096899,,,,,,,,,,,,,,0.0,,,
OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21,CID2836177,0.0,0.0,,,,,0.0,,,,0.0,,0.0,,0.0,,
O=C(c1ccc2snnc2c1)N1CCOCC1,CID738376,,,,,,,,,,0.0,,,,,,,
O=C1C=CC=C/C1=C1\NN=C(SC2CC(=O)N(c3ccccc3)C2=O)O1,CID5740381,,,,0.0,,,,,,,0.0,,,,,,
COc1ccc(C(=O)Cn2c3ccccc3n3nc(CCC(=O)O)c(=O)nc23)cc1OC,CID1294497,,,,,,,,,,,,0.0,,,,,
O=C(NCCN1CCCCC1)c1cc2ccccc2[nH]1,CID2219273,,,,0.0,,0.0,0.0,0.0,,,,,,,,0.0,0.0
Cc1ccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1S(=O)(=O)N1CCOCC1,CID3421332,,,,,,,,,,,,0.0,,,0.0,,
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,CID5348307,,,,,,0.0,,,,,,,,,,,
COc1ccc(C(=O)/N=c2\nc3ccccn3s2)cc1,CID2322773,,0.0,,,,,0.0,,,,,,,,,,
CC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1,CID664513,,0.0,,,0.0,,,,0.0,,,,,,,,
CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,CID16189317,,,,,,,,,,,,,,,0.0,,
COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12,CID2980436,,,,,,,,,,0.0,,,,,,,
COc1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)c([N+](=O)[O-])c1,CID2886914,,,,,,0.0,,,,,,,,,,,
O=c1nc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12,CID1440602,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12,CID4179579,0.0,,,,,,0.0,,,,0.0,,,,,,
Cc1c(C#N)c2ncnc(N)c2n1-c1ccccc1,CID660950,,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,
Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12,CID660951,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0
Cc1cc(C)n(Cc2ccc(C(=O)NCCC3=CCCCC3)o2)n1,CID660953,0.0,0.0,,,,,,,,,,,,,,,
COCc1[nH]nc2c1C(c1ccnc3ccccc13)C(C#N)=C(N)O2,CID660958,,,,,,,0.0,,,0.0,,,,,,,
Cc1oc(/N=C/c2cccc3ccccc23)c(C#N)c1C,CID2250107,0.0,,,,,0.0,0.0,,,,,,,,,,
O=C1/C(=C\c2ccccc2)CCc2c1[nH]c1ccccc21,CID11958790,,,,,,,,,,,,,,0.0,,,
O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccco1,CID2900724,,,,,,,,,,0.0,,,,,,0.0,
CCc1nn2c(=O)cc(N3CCN(c4cc(C)nc5ccccc45)CC3)nc2s1,CID1282353,,0.0,,,0.0,,,,0.0,0.0,0.0,,,,,,0.0
COc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)c(OC)c1,CID1282354,,,,,,,,,,,0.0,0.0,,,,,
Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,CID798232,0.0,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,
COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCN(c2ccc(F)cc2)CC1,CID2908945,,,,,,,,,,,,,,,,0.0,
c1ccc(CCc2ccccc2-c2nc(-c3ccccn3)no2)cc1,CID1254062,0.0,,0.0,0.0,,,,0.0,,,,,,,,,
Cc1ccc(S(=O)(=O)Oc2ccccc2C(=S)N2CCOCC2)cc1,CID2267223,,,,,,0.0,,,,,,,,,,,
CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2,CID713038,,,,,0.0,,,,,,,,,,,,
CN1CCN(C(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)CC1,CID2945804,,0.0,0.0,,,,,0.0,,,,,0.0,,,,0.0
Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1,CID711867,,,0.0,,,,,,,,,,,,,,
CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(Br)c1,CID2231579,,,,,,,,,,,,,,,0.0,,
O=C(CCS(=O)(=O)Cc1ccccc1)NCc1ccco1,CID2231578,,,,,,,,,0.0,0.0,0.0,,,,,0.0,
Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1,CID2127084,0.0,,,,0.0,0.0,,,,,0.0,0.0,,,,,
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc3c(c2)OCO3)n1,CID2370782,,0.0,0.0,0.0,,,,,,,,,,,,,0.0
NC1=NC(=O)CC(C(=O)NCCc2ccccc2)S1,CID655307,,,,,,,0.0,,,,,,,,,,
O=C(NC(=S)Nc1nc2c(ccc3ccccc32)s1)c1cccs1,CID4414626,,,,,,,,,,,,,,0.0,,,
COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC,CID5911553,,,,,,,,,0.0,,,,,,,,
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc1c23,CID1244590,,,,,,,0.0,,,,,,0.0,,,0.0,
Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C,CID15944890,,,,,,,,,,,,,,0.0,,,
CCc1nnc(NC(=O)CCN2C(=O)CCC2=O)s1,CID1120943,,0.0,,,,,,0.0,,,,0.0,,,,0.0,0.0
O=c1cc(NCc2ccco2)[nH]c(=O)n1-c1ccc(Br)cc1,CID3238819,,,,,,,,,0.0,,,0.0,,0.0,,0.0,
CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1nccs1,CID2621052,0.0,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,0.0,,
Cc1ccc(N2Cc3ccccc3OC(C)C2=O)cc1,CID3322411,,,,,,,,,,0.0,,,,,,0.0,
O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCO,CID2294158,,,,,,0.0,,,,,,,,,,,
COc1ccc(C2(C(=O)N3CCCC3)CCOCC2)cc1OC,CID802312,,,,,,,0.0,0.0,,,0.0,,,,,,0.0
Cc1ccc(CNC(=O)C(=O)NCc2ccncc2)cc1,CID2273713,,,,,,0.0,,,,,,,,,,,
CC(=O)N1c2ccc3ccccc3c2C(C)CC12CCCCC2,CID2869357,,,,,,0.0,,,0.0,,,,,,,,
c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1,CID4987031,,,,,,,,,,,,0.0,,,,,
O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cccnc1Cl,CID2453399,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccco1,CID1293846,,,0.0,,,,0.0,0.0,0.0,,,,,,,,0.0
COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,CID4587581,,,,,,,,,,,,,,0.0,,,
N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2,CID710311,,0.0,,,,,0.0,,,,,,,,,,0.0
CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)Nc2nccs2)c1C,CID5061566,,,,,0.0,,,0.0,,,,,,,,0.0,
COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,CID3239217,,,,,,,,,0.0,,,0.0,,,,,
COc1ccc2c(c1OC)C(=O)N1c3ccccc3COC21,CID3239210,,,0.0,,,,,0.0,,,,,,,,,
O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,CID2594755,0.0,,,0.0,,,,,,,,,,,,0.0,
CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12,CID660107,,,,,,,,0.0,,,,,,,,,0.0
CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1,CID752229,0.0,0.0,,,,,,0.0,,0.0,,,,,,,
O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)N1CCc1ccccc1,CID1569654,,,,,,,,,,,,0.0,,,,0.0,0.0
Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,CID665266,,,0.0,,0.0,,,,,,,,,,,0.0,
Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,CID646840,,0.0,,,0.0,,,0.0,,,0.0,,,,,,
CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1,CID646846,0.0,,,0.0,,,0.0,,,,,,,0.0,,,0.0
O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,CID2597298,,1.0,0.0,,,,,0.0,0.0,,0.0,,,,,0.0,
COc1ccc(C2(C(=O)N3CCOCC3)CCOCC2)cc1OC,CID646844,,,0.0,,,,,,,,,,0.0,,,,
Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1,CID5441735,,,,,,,,,,,,,,,0.0,,
c1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1,CID756696,,,0.0,,,,0.0,,,,,,,,0.0,,
Cc1scc(C(=O)N/N=C/c2ccsc2)c1C,CID842567,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)N/N=C/c2cccn2C)no1,CID842564,,,,,,,,,,,,,,0.0,,,
COc1ccc(CCNc2nc(-c3sc(N)nc3C)cs2)cc1OC,CID1108286,,0.0,,,0.0,,,,0.0,,,,0.0,,,,
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1,CID2947871,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C(C#N)=C/c2c(-c3ccc(Cl)cc3)nc3c(C)cccn23)cc1,CID5934765,,,,,,0.0,,,,,,0.0,,,,,
COc1ccc(CCC(=O)NCCc2cn3c(C)csc3n2)cc1,CID5310025,,,,,,,,0.0,,0.0,,,,,,,
O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2,CID646015,0.0,,,,,,,,,0.0,0.0,,,,,0.0,
Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(=O)n(C)c(=O)n1C,CID5310023,,,,,,,0.0,,,,,,,,0.0,,
CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1,CID1246537,0.0,,,0.0,0.0,,0.0,,,,0.0,,,0.0,0.0,,
CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,CID1249883,,,,,0.0,,,,,,0.0,,0.0,,,,
N#CC1=C(N)Oc2c(ccc3cccnc23)C1c1cccnc1,CID646013,,0.0,0.0,,,,0.0,,,,,,,,,0.0,
O=c1cc(-c2cccc3ccccc23)[nH][nH]1,CID610864,,0.0,,0.0,,,0.0,0.0,,,,,,0.0,,,
COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1O,CID5731191,,,,,,,,,,,,0.0,,,,,
O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCN1CCCC1,CID5308638,0.0,,,,,,,,,,,,,,,0.0,
S=C(c1c[nH]c2ccccc12)N1CCCC1,CID750123,,,,,,,,,,,,,,,0.0,,
CCCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,CID4839391,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,CID2469647,,,,,,,,,,,,,,,0.0,,
O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21,CID2999472,0.0,,0.0,,,,,,,0.0,,0.0,,,,,
CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21,CID3238584,0.0,,,,,,0.0,0.0,,,,,0.0,,,,
O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1,CID3238583,,,,0.0,,0.0,,,,,,0.0,,,,0.0,0.0
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,CID2999475,,,0.0,,0.0,0.0,,,,,,,,,,0.0,0.0
COc1cc(C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,CID5310680,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1,CID5310684,0.0,,,,,,,,,,,,,,,,
Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1=O,CID5310685,,,,,,,0.0,,,,,,,,,,
Cn1c2c(c(=O)n(C)c1=O)C1c3c(ccc4ccccc34)OCC1CO2,CID6610399,,,,,,,,,,,,,,,0.0,,
Cn1cc(C(=O)NC2CCCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,CID3235659,,,,,0.0,,,0.0,,0.0,0.0,,0.0,,,,0.0
CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1,CID4578281,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCCC32)c(C)c1,CID4543759,,,,,,0.0,,,,,,,,,,,
O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID3235655,,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,0.0
COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC,CID3235657,,,0.0,,,,,,0.0,,,,0.0,,0.0,,
O=C(CSCC(=O)NCc1ccco1)NCc1ccco1,CID653402,0.0,,,,0.0,,,,,0.0,,,0.0,,,0.0,
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1,CID1082707,,,,,,,,,,,,0.0,,,0.0,,
O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1,CID2338527,,,,,,,,,,,,,0.0,,,,
O=C(NCc1ccco1)NC1CCCCC1,CID732439,,,,,,,,,,0.0,,0.0,,,0.0,,
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)n3cccn3)c2c1,CID934365,,,,,,,,,,,,,,,0.0,,
CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,CID1639804,0.0,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,0.0,0.0
CN(C)c1nc2n(c(=O)n1)CCO2,CID602681,,,,0.0,,,,0.0,,,,,,,,0.0,
Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1,CID2105230,,,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2cccnc2)C1=O,CID5389602,,,,,,,,0.0,,,,,,,,,
C/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O,CID5389608,,,,,,,0.0,,,,0.0,,,,,,
O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccn1,CID5307101,,,,,,,,0.0,,0.0,0.0,,,,,,
COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC,CID2572850,,,,,,0.0,,0.0,0.0,0.0,,,0.0,,,,
Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1,CID1616653,,,,,,0.0,,,,,,,,0.0,0.0,,
O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1,CID646019,,,,0.0,0.0,,,,,,,,,,,0.0,0.0
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,CID663475,0.0,,,,0.0,,,,,0.0,0.0,,0.0,,,0.0,
Cc1ccc2c(c1)=C(c1ccncc1)NN=C(c1ccc(C(C)C)cc1)N=2,CID3181494,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCO2,CID2446404,,,,,,,,,0.0,0.0,,,,,,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCCN1C(=O)c2ccccc2C1=O,CID2998190,,,,,,,,,,,0.0,,0.0,,,,
CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,CID5307105,,0.0,,,,0.0,,0.0,,,,,0.0,,,,
COc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,CID5307106,0.0,,,,,,,,,,,,,,,,
O=c1c2ccccc2nc2n1CCN2Cc1ccc(Cl)cc1,CID761910,,0.0,,,,,0.0,,,,,,0.0,,0.0,0.0,0.0
COc1ccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCOCC5)c(=O)c4=O)cc3)CC2)cc1,CID5309969,,,,,,,,,,,,0.0,,,,,
O=C(CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O)NCCc1ccccc1,CID3238538,,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,,,,,
O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,CID5309962,,,0.0,,,,,,,,,,0.0,,0.0,0.0,
CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1,CID650986,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,CID650981,,,0.0,,,,,,,,,,,,,0.0,
O=C(c1cc2ccccc2oc1=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1,CID650989,,0.0,,,,0.0,0.0,0.0,,,,,,,,,
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCO3,CID647365,,,,,,,0.0,,,0.0,,,,,,,
COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1,CID3238534,0.0,,,,0.0,,,,,,,,,,,,
O=C(NC1=NCCS1)c1ccncc1,CID2110722,,,,0.0,,,,,,,,,0.0,,,,
CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3)nc2C1,CID977380,,,,,,,,,,,,,,0.0,,,
O=C1N=C(N2CCOCC2)CS1,CID767187,,,,,,,,,,,,,,0.0,,,
COc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC,CID2405580,0.0,,,,0.0,,,,,,,,,,,,
COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)oc1C,CID2111237,,,,,,0.0,,0.0,,,0.0,0.0,,,,0.0,
CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)NC3CC2(C)Oc2ccccc23)c1,CID9551204,,,,,,0.0,,,,0.0,,,,0.0,,,
Cc1nc(NCCNC(=O)c2ccco2)c2c(C)c(C)sc2n1,CID656352,,0.0,,,,,,0.0,0.0,,,,,,,0.0,
COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1ncn[nH]1,CID654566,0.0,0.0,,,,,0.0,,0.0,0.0,,,,,,0.0,
CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1,CID656355,,0.0,,0.0,,,,0.0,,,,,,,,0.0,
O=C(NC1CCCCC1)C1CCN(c2nccs2)CC1,CID656358,0.0,,0.0,,0.0,0.0,0.0,0.0,,,,,0.0,,0.0,0.0,0.0
O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccco1,CID3245652,0.0,,,,0.0,,,,,,,,,,,,
Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,CID3245650,,0.0,,,,,,0.0,,,,,,,,,
CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N(C)C,CID16193602,,,,,,,,,,,,,,0.0,,,
NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1,CID1014789,,,,,,,,,,,,0.0,,,,,
O=C(NCCC1=CCCCC1)C(=O)c1c[nH]c2ccccc12,CID7117308,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,CID3244129,,,,,,,,,,0.0,,,,,,,0.0
O=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1,CID784116,,,,,,,,,0.0,,,0.0,,,,,
Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,CID987854,0.0,,,,,,0.0,,0.0,,0.0,,0.0,,,,
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1,CID2262054,,,,,,0.0,,,,,,,,,,,
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/O,CID781091,,,,,,,,,,,,0.0,,,,,
O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1,CID3241340,,,,0.0,,,,0.0,,,,,,,,,
COc1ccc(C(CC(=O)NCCCN2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,CID3241341,,,0.0,,0.0,,,,,,,,,,,,
O=C(CSC1CCCCC1)Nc1nccs1,CID2434094,,,,,0.0,,,,,,,,,0.0,,,
Cc1cc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc12,CID4880236,,,,,,,,,,,,,,,0.0,,
Cc1nnc(N(C(=O)c2cnccn2)c2ccccc2)s1,CID649664,,0.0,,0.0,0.0,,,,,,,,0.0,0.0,,0.0,0.0
CC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12,CID2568195,,,0.0,,,,,,,,,,0.0,,,,
O=C(c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1)N1CCCCC1,CID659809,,0.0,,,,,,,,,,,,,,,0.0
COc1ccccc1CNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,CID3237178,0.0,,,,,,0.0,0.0,,,0.0,,,,,0.0,
COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1,CID5307968,,,,,,,0.0,,,,,,,,,0.0,0.0
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)CC3CCCC3)CC2)C(=O)C1,CID1752319,,,,,,,,,,0.0,,,,0.0,,,
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,CID5307966,0.0,,,,,,,,,,,,0.0,,,,
O=C(N/N=C/c1ccc(F)cc1)c1sccc1OCc1ccc(F)cc1,CID3728633,,,,,,,,,,,,,,0.0,,,
CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)cc1,CID4135632,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nc2ccccc2o1)N1CCCC1,CID2403325,,0.0,,0.0,,0.0,,,,,,,0.0,,,,0.0
CCOC(=O)c1c(C2CC2)csc1NC(C)=O,CID704424,,,,,0.0,,0.0,0.0,,,,0.0,,,,,
Cc1cc(C)nc(SCc2n[nH]c(=S)n2C)n1,CID2049975,0.0,,,0.0,,,0.0,,,,,0.0,,,,,
COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1OC,CID3240732,,,,,0.0,0.0,0.0,,,,,,,,,,
CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,CID3240731,,,,,,,,0.0,,,,,,0.0,,,
CCOC(=O)N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1,CID3240739,,,,,,,,,0.0,,,,,,,,
Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1,CID2094370,,,,,,,,,,,,,,,0.0,,
Cc1oc(-c2cc(Cl)ccc2Cl)cc1-c1nn2c(C)nnc2s1,CID2133919,0.0,,,,0.0,,,,,,0.0,,,,,,0.0
CC1(C)CC(=O)C=C(NCc2cccnc2)C1,CID2837108,,,,0.0,,,0.0,0.0,,0.0,,,,,,,
O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC2(CC1)OCCO2,CID3241134,,,,,,,,,,,,,,,,0.0,
Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1,CID1473674,,,,,,0.0,,,,,,,,,,,
c1ccc(CCn2nnnc2CN2CCc3ccccc32)cc1,CID647364,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccccc2)C1,CID2922146,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0,,
CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c2cccnc12,CID3242992,,,,,0.0,0.0,,,0.0,,,,,,,,
Cc1c(C(=O)NCc2cccs2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,CID3242994,,,,,0.0,,0.0,,0.0,,,,,,,,
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2,CID3242996,,,,,,0.0,,,,0.0,,,0.0,,,,
O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1,CID3242997,,0.0,0.0,,,,,,,,,,,,,,
Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1,CID707175,,,,0.0,,,0.0,,,,0.0,0.0,,,,,
COC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1,CID1259830,,,,,,,,,0.0,,,,,,,,
N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1,CID1259833,,,0.0,,,,,,,,,0.0,,0.0,,,
N#C/C(C1=NCCCCC1)=C1/NN=C2CCCCCN21,CID6097894,,,,,,,,0.0,,,,,,,,,
CC(=O)c1cccc2c1N/C(=C1/Nc3ccccc3C1=O)C2=O,CID7315552,,,,,,,,,0.0,,,,,,0.0,,
O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1,CID787271,,0.0,0.0,0.0,,0.0,,0.0,,,0.0,0.0,,,,,
O=C(O)CCc1nc(-c2cccs2)no1,CID2811301,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1,CID2403395,,,,,,0.0,,,0.0,0.0,,,,,,,
CC1(C)CC(=O)C(=CNCCCN2CCCC2=O)C(=O)C1,CID1740388,,0.0,,,,,,0.0,,0.0,,,,,,,
CCc1nnc(NCC(=O)N2CCc3ccccc32)s1,CID2997524,,,,0.0,,,,0.0,,,,,0.0,,,,
O=C(CN1C(=O)c2ccccc2C1=O)OCN1C(=O)c2ccccc2C1=O,CID660694,,,,0.0,,,,,,,0.0,,,,,,
O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1CCCCC1,CID4047136,0.0,,,,,,,0.0,,,,,,,,0.0,
O=c1ccc(OCCOc2ccccc2)nn1-c1ccccc1,CID2176087,,,,,,,,,,,,,,0.0,0.0,,
O=C(NC1=NCCS1)C1COc2ccccc2O1,CID2998738,,,,0.0,0.0,,,0.0,,,,,,,,,
O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc([N+](=O)[O-])cc1,CID1364703,,,,,,0.0,,,,,,,,,,,
Cc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3,CID619283,,,,0.0,,,,,,,,,,,,,
CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCOCC1,CID1504048,,,,,,,,,,,,,,,0.0,,
O=C(c1ccco1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,CID2963273,,,,,,,,,,,,,0.0,,,,
Cc1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1,CID3682087,,,,,,,,,,,,,,0.0,,,
O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccco1,CID1679470,,,,,,,,,,,,0.0,,,,,
CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,CID992707,,,,,0.0,,,,,,,,,,,,
Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CCc1ccccc1,CID3243218,0.0,0.0,0.0,,,,,,,,,,,,,,
O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Br)cc1,CID3243210,,,,,,,,,0.0,,,,,,,,0.0
CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1,CID3243211,,,,,,,,,,,,0.0,,,,,
COCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1,CID3231457,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1,CID3214390,,,,,,,,,,,0.0,0.0,,,,,
CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3,CID3236102,,,,,0.0,,,,,,,,0.0,,,,
C/C(CCc1ccccc1)=N\NC(=O)C(=O)NC(C)c1ccccc1,CID4670466,,,,,,,,,,,,,,,0.0,,
O=C(Nc1nnc(-c2ccc(Cl)s2)o1)C1CCCCC1,CID5109405,0.0,,,,,,0.0,,,,,,,,,,
c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1,CID2562124,0.0,0.0,0.0,,0.0,0.0,,,0.0,,,,,,,,
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1,CID1796669,,,,,,,,,,,,0.0,,,,,
O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1,CID656351,0.0,,,,,,0.0,,,0.0,,,,,0.0,0.0,
O=C1C=CC(=C2NN=C(SCC(=O)c3cccs3)N2Cc2ccco2)C=C1,CID5447163,,,,,,,,,,,,,0.0,,,,
O=C1CCCC2=C1C(c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2,CID2876756,0.0,,,,,,,,0.0,,0.0,0.0,0.0,,0.0,,
COc1cc(-c2nnc(CSc3nnc4nc(C)cc(C)n34)o2)cc(OC)c1OC,CID2082985,,0.0,,0.0,0.0,,,0.0,,,0.0,,,,,0.0,
CCOC(=O)Nc1ccc2c(CN3C(=O)NC4(CCCC4)C3=O)cc(=O)oc2c1,CID2106091,,,,0.0,,,,,,,,,,,,0.0,
CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1,CID1439003,,,,,,0.0,,,,,0.0,,,,,,
C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCCC2)c1,CID3529610,,,,,,,,,,,,0.0,,,,,
Cc1occc1-c1nnc(SCC(=O)NCC2CCCO2)n1C,CID653189,,,,0.0,,,0.0,0.0,0.0,,,,,,,0.0,0.0
O=C(NC1CC1)c1cc(-c2ccccn2)nc2ccccc12,CID757672,,,,,,0.0,,,,,,0.0,,,,,
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID1039919,,,,,0.0,,,,,,,0.0,,,,,0.0
O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1,CID3712089,0.0,,,,0.0,,,,,,,,,,,,
CCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21,CID743969,,0.0,,0.0,,,,,,,0.0,,0.0,,0.0,0.0,
O=c1cc(-c2ccco2)nc(-c2cccs2)o1,CID659703,,,,,,,,,,,0.0,0.0,,0.0,0.0,,
O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCc2ccccc21,CID2945108,,,,,,,,0.0,,,0.0,,,,,0.0,
Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C,CID751635,,,,,,,,,,,,,,,0.0,,
COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O,CID4561434,,,,,,0.0,,,,,,,,,,,
COc1cc(OC)nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1,CID1939573,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1,CID5822511,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cnccn1)c1cccs1,CID1245526,,0.0,,,,,,,,,,,,,,,
Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12,CID7109977,,,,,,,,,,,,,,0.0,,,
N#Cc1nc(-c2cccs2)oc1NCC1CCCO1,CID2941904,0.0,0.0,,0.0,0.0,,,,,,,,,,,,
Cn1c(=O)n(/N=C/c2ccccc2)c2ccccc21,CID827925,,,,,,,,,,,,,,,0.0,,
O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21,CID713179,,,,,0.0,,0.0,,0.0,,,,,0.0,,,
Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12,CID2098186,0.0,,,,,,,0.0,0.0,,,,,,,,
O=S(=O)(c1cccc2cccnc12)N1CCOCC1,CID750328,,,0.0,,,,,0.0,,,,0.0,,,,,
COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2,CID1246875,,,,,,,,,,,,,0.0,0.0,,,
Cc1cccc(Nc2nnc(SCc3cn4ccsc4n3)s2)c1,CID2998107,,,,,0.0,,,,,,,,,,,,
O=S(=O)(c1ccc2oc(SCc3cn4ccsc4n3)nc2c1)N1CCOCC1,CID2998100,,,0.0,,0.0,,,,0.0,,,,,,,,
Cc1cccc(N2CCC/C2=N\c2ccc(Br)cc2C#N)c1,CID577516,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(C)CS4)C1,CID990383,,,,,,0.0,,,,,,,,,,,
O=c1c2c3c(sc2nc2n1N=C(c1cccs1)CS2)CCCC3,CID990380,,,,,,,,,,,,,,,0.0,,
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)on2)c1C,CID2127366,,,,,,,,,,,,,0.0,0.0,,,
Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2nc(-c3ccccc3)n[nH]2)n1,CID16187825,,,,,,,,,,,,,,,0.0,,
Cc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br,CID2027792,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1,CID2525608,,,0.0,,0.0,0.0,,,,,,,,,,,
N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2,CID802295,,,,,,,,,,0.0,0.0,,,,,,
O=C1CCC(C(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,CID3239152,,,,,,,,,,0.0,,0.0,,,,,0.0
O=C(Nc1ccc(Cl)cc1)c1ccsn1,CID3239153,,0.0,0.0,,,,,,,0.0,,0.0,,,,,
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCCc2ccccc21,CID647610,0.0,,,,0.0,,,0.0,,,,,,0.0,,0.0,
CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C,CID2999003,,,0.0,,0.0,,,0.0,0.0,0.0,,,0.0,,,,
O=C(Nc1ccccc1N1CCCCC1)c1ccc2nccnc2c1,CID647612,0.0,0.0,,0.0,,,,,,,0.0,0.0,0.0,,,,
O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1,CID2999008,,,,,0.0,,,,0.0,0.0,,,,,,,
O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1,CID3239154,,0.0,,,0.0,,0.0,,,0.0,0.0,,,,0.0,0.0,0.0
Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1,CID2594659,,0.0,0.0,,,0.0,,,,,,,,,,,
O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,CID5308361,0.0,,,,,,,,,,,,,,,,
O=C(c1ccccc1)c1cccn1CC(=O)N1CCc2ccccc2C1,CID16193606,,,,,,,,,,,,,,0.0,,,
O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccccc1,CID5310184,,,,,,,,0.0,,,,,,,,,
COc1cc2c(cc1OC)C(c1cccs1)CC(=O)N2,CID651105,,0.0,,,0.0,,,,,,,,,,,,
COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1,CID651102,0.0,,0.0,,0.0,,,,0.0,0.0,,,0.0,0.0,,,
Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,CID3244124,,,,,,,,,,,,,,,,0.0,0.0
C=C(C)C1CCC(C)=C1CC(C)(C)/C=N/n1cnnc1,CID2858669,,,,,,,0.0,,,,,,,,,,
N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1,CID3244121,,,,,0.0,,,0.0,,,,,,,,0.0,0.0
CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,CID2236683,,,,,,0.0,,,,,,,,,0.0,,
Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,CID2090455,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,0.0,,0.0
O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12,CID2965107,,,,,0.0,,,0.0,0.0,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1,CID4593674,,,,,,,,,,,,,,,0.0,,
Cc1nnc(SC(=O)Cn2c3ccccc3c3ccccc32)s1,CID1905987,,,,,,0.0,,,,,,,,,,,
COc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1,CID2866505,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc2c(c1OC)C(=O)N1c3ccccc3SC21,CID659353,,,,0.0,,,1.0,,,,,,,,,,
C/C(NCc1cccnc1)=C(\C#N)C(=O)NCc1ccccc1,CID659351,,,0.0,,,,0.0,0.0,0.0,,,,,,,0.0,
CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,CID2965080,0.0,0.0,0.0,,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)s1,CID3437919,,,,,,,,,,,,0.0,,,,,
N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1,CID658085,0.0,,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,
N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,CID658080,,,,0.0,0.0,,,0.0,,,0.0,,,,,,
CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C,CID658082,,,,,,,,0.0,,,,,,,0.0,,
Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1,CID1000706,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)cc(N(CC(=O)NCC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)c1,CID648530,,0.0,0.0,,0.0,,,,,,0.0,,0.0,,,,
c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1,CID401019,0.0,0.0,,,,,0.0,,0.0,,,,0.0,,,,
COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1,CID11839273,,,,,,0.0,,,,,,,,,,,
CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccnc1,CID652653,,,,,,0.0,,,0.0,,,0.0,,,,,
O=C(c1cnn2ccccc12)N1CCCc2ccccc21,CID5307490,,0.0,,,,0.0,,0.0,,,,,,,,0.0,
COc1ccc(C2=NN(C(=O)CSc3nnc(C)c(=O)n3N)C(c3ccco3)C2)cc1,CID4830798,,,,,,,,,,,,,,,0.0,,
O=C1NC2=C(C(=O)CCC2)C(c2ccc3ncccc3c2)N1,CID2998165,,0.0,0.0,0.0,,,,,,,,,0.0,,,0.0,
O=C(COC(=O)c1cnccn1)c1ccc2ccccc2c1,CID887578,,,,,,,,,,,,,,,0.0,,
Cc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C,CID655787,0.0,0.0,0.0,,0.0,,,,,0.0,0.0,,,,0.0,,0.0
O=C(NC1CC2CCC(C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,CID3220684,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2,CID4008244,,,,,,,,,,,,,,,0.0,,
Cn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1,CID841995,,,,,,,,,,,,0.0,,,,,
O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCc1ccc(F)cc1,CID3239677,,0.0,0.0,,0.0,,,,0.0,,,,,,,0.0,
O=C1CC(=O)CC(c2ccccc2Cl)C1,CID875360,,,,,,,,,,,0.0,,,0.0,,,
COc1ccccc1C1(O)CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,CID3228839,,,,,,,,,,,,,,0.0,,,
O=C(CCS(=O)(=O)Cc1ccccc1)NC1CCCCC1,CID2226956,,,,0.0,,,,,0.0,,0.0,,,,,,
COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1,CID2226955,,0.0,,0.0,,,0.0,,0.0,,0.0,,0.0,,,,0.0
O=c1c2ccccc2oc2nc(-c3cccs3)n(CCc3ccccc3)c(=O)c12,CID1861640,,,,,,,,,,,,,,0.0,,,
O=C(Oc1ccc2ccccc2c1)c1ccccc1,CID66734,,,,,,,,,0.0,,0.0,,,,,,
Cn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O,CID2952201,,,0.0,,0.0,,,,,,0.0,0.0,,,,,
CC1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1,CID3272768,,,,,,,,,,,,,,,0.0,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1,CID5308913,0.0,,0.0,,,,,0.0,,,,,,,,0.0,
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1,CID5308911,0.0,0.0,,,,,,,,,,,0.0,,,,
Cc1cc(C(=O)NCCCN2CCOCC2)n(-c2ccccc2)n1,CID5308915,,,0.0,,,,,0.0,,,,,,0.0,,,0.0
CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1,CID1086292,,,,,,0.0,,,,,,,,,,,
COCCNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1,CID2548349,,,,,0.0,0.0,,,0.0,0.0,0.0,,,,,,
COc1ccc(CC(=O)n2c(CC#N)nc3ccccc32)cc1OC,CID603692,,0.0,,,0.0,0.0,,,0.0,,,,,0.0,,,
O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1,CID651937,,,,0.0,,,,,,0.0,,,,,,,
O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccco1,CID1084671,0.0,0.0,,,,,,,,,,,0.0,,,,
CCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,CID651935,0.0,0.0,,0.0,,,,0.0,,,,,,,,0.0,
CN1C(=O)C2C(c3ccc(N(C)C)cc3)NN(Cc3ccccc3)C2C1=O,CID2955786,,,,,,,,,,,,,,0.0,,,
CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1,CID663538,,,,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,
COc1cc(C2CC(=O)c3cnc(NC(=O)COc4ccccc4)nc3C2)cc(OC)c1OC,CID663533,,,,,0.0,,,0.0,0.0,,,0.0,,,,,
CS(=O)(=O)c1ccc(C(=O)NC2CCOC2=O)cc1,CID2999513,,,,,,,,,0.0,,,,,,,,
Clc1cccc(CN2CCN(Cc3nc(CCc4ccccc4)no3)CC2)c1,CID16191222,,,,,,,,,,,,,,,0.0,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccccc2s1,CID2924873,,,,,,,,,,,,0.0,,0.0,,,
O=S1(=O)N=CN(Cc2cccc(F)c2)c2ccccc21,CID2137833,,,,,,,0.0,,,,,,0.0,0.0,,,
CC(C)(CNS(=O)(=O)c1ccc(F)cc1)CNS(=O)(=O)c1ccc(F)cc1,CID1744628,,,,,0.0,,,,,,,,,,,,0.0
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCCC1,CID2363075,,,,0.0,,,,,,,,,,,,,
c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,CID2064549,,0.0,,,0.0,,,0.0,0.0,,0.0,,,,0.0,0.0,
Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)NC2CC2)cc1,CID16194280,,,,,,,,,,,,,,,0.0,,
CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1,CID2336084,,,,,,0.0,,,,,,,,,,,
O=C1C=C(NC2CC2)C2(CCCCC2)O1,CID685493,,,,,,,,,,0.0,,,,,,0.0,
Cc1noc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID732513,,,,,,,,0.0,,0.0,,0.0,,,,,
COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C,CID3669977,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(Br)o1,CID2196321,0.0,,,,,,,,0.0,,,,,,,0.0,0.0
O=C(NCc1ccco1)Nc1ccc2nsnc2c1,CID2055854,,,,0.0,,,,0.0,,0.0,,,0.0,,,0.0,
Cc1cc(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N,CID825248,,,,,,,,,,,,0.0,,0.0,0.0,,
Cc1csc(NC(=O)CSc2nc(C)cs2)n1,CID2221983,,,,,0.0,,,,0.0,,,,,,0.0,,
O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCCCCC1,CID3245195,0.0,,,,,,0.0,,,,,,0.0,,,,
O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCC1CCCO1,CID3245196,,,,,,,0.0,0.0,,,,,,,,,
CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1,CID3245192,,0.0,,,0.0,0.0,,,,,,,,,,,
COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-],CID8904577,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1,CID730135,,,0.0,0.0,,,,0.0,,,,0.0,,,,,
Cc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1,CID2999518,0.0,0.0,,,0.0,,,,,,,,,,,0.0,
Nc1[nH]nc2ncc3cc4ccccc4nc3c12,CID878844,,,,,,,,,,,,,,,0.0,,
COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1Cc1ccco1)oc1ccccc12,CID2963625,,,,,,,,,,,0.0,,,,,,
N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1,CID2963624,,,0.0,,0.0,,,,,0.0,0.0,,,0.0,,,0.0
Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,CID1627228,,,,,,,,,,,,,,0.0,,,
O=C(CN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,CID1877116,,,,,,,,,0.0,,,,,,,,
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1c2ccc(F)cc2CCC1C,CID3242415,,,,,,,,0.0,,,,,0.0,,,,
c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1,CID2486416,,,,,,,,,,,,,,0.0,,,
O=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1,CID1125853,0.0,,,,,,,,,,,0.0,,,,,
CN(C)c1nc(N)nc(Cn2ccnc2)n1,CID676139,,0.0,,,,,,,,,,,,,,,
O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1,CID2337752,,,,,,,,,,,,,,,0.0,,
CCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1,CID2838777,,,,,,,,,,,,0.0,,,,,
COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccccn2)cc1,CID983975,,0.0,,,0.0,,,,,0.0,0.0,,,,,0.0,
O=C(c1ccccc1)N1CCSc2sccc2C1=O,CID1479777,,,,,,,,,,,,,,,0.0,,
Cc1cc2ccccc2n1CCNC(=O)C1CCCC1,CID3240381,,,,0.0,0.0,,,,,,,,,,,,
Cc1sc(C(=O)NCc2cccnc2)c2nc(C)n(CC(=O)NCc3cccnc3)c(=O)c12,CID659114,,,,,,,,,,,0.0,,,,,0.0,
COc1cc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)ccc1OCc1ccccc1,CID9550998,,,,,,,,,,,,,,0.0,,,
O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1,CID2342919,,,,,0.0,,,,0.0,,,,0.0,,,,
COCCNC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N,CID655608,,0.0,,,,,,,,,,,0.0,,,,
O=C1/C(=C/NCc2ccncc2)Sc2ccccc21,CID5344532,,,0.0,,,,,,,,,,,,,,
Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],CID1000574,,,,,,,,,,,,,,,0.0,,
COc1ccc2nc(/N=N/c3ccc(N(C)C)cc3)sc2c1,CID77390,,,,,,0.0,,,,,,,,,,,
O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1,CID892984,,0.0,,0.0,,,,,0.0,,,,0.0,,,,
Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O,CID1518966,,,,,,,,,,,,,0.0,,,,0.0
O=S1(=O)CCN=C2SC3=C(CCCC3)N21,CID2319894,,,,,,,,,,,,,0.0,,0.0,,
O=C(CCSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2,CID2319892,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccccn1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,CID1366009,,,,,,,,,,,,,,0.0,,,
Cc1cc(C)nc(SC2CCCCC2O)n1,CID2943033,,,,0.0,,,,,,,,,0.0,,,,0.0
CCn1c(SC(=O)NC2CCCCC2)nnc1-c1cccs1,CID2121674,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0,0.0,,,
c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1,CID989942,0.0,,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,0.0
O=C(NC1CCCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,CID3235968,0.0,0.0,,,0.0,0.0,,,,,0.0,,0.0,,,,
O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc2c(c1)OCO2,CID3235967,,0.0,,,0.0,,,,0.0,,0.0,,0.0,,,0.0,
CC(=O)Cc1nsc(NC(=O)C2Cc3ccccc3C(=O)O2)n1,CID4013699,,,,,,,,,,,,,,,0.0,0.0,
Cc1ccc(OCCN2CCCCCC2)c(C)c1,CID888345,,,0.0,,,,0.0,0.0,,0.0,,,,,0.0,,
COc1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1,CID2313869,,,,,0.0,,,,,,0.0,,,,,,
CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)[nH]c(=S)c2c1C,CID2119988,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnccn3)CC2)c1,CID2418238,,,,,,0.0,,,,,0.0,,,,,,
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1,CID3176056,,,,,,,,,,,,,,0.0,,,
O=CN1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,CID2954557,,,0.0,,,,,,,,,,0.0,,,0.0,
O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc23)s1,CID314707,,,,,,,,,,,,,,0.0,,,
O=C(/C=C/c1ccccc1)NC(=S)NC1=C/C(=C2\Nc3ccccc3O2)C(=O)C=C1,CID5348737,,,,,,0.0,,,,,,,,,,,
COc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],CID3516898,,,,,,,,,,,,,,,0.0,,
Cc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)o1,CID2094658,,,,,,,,,,,,,,0.0,,,
O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1,CID770213,,,,,,,,,,,,,0.0,,0.0,,
Cc1noc(C)c1COc1cccc(C(=O)N2CCc3ccccc32)c1,CID2097304,,,,,,,,,,,,,,0.0,,,
CN1C(=O)c2cccc(NC(=O)Cc3ccccc3)c2C1=O,CID4609055,,,0.0,,,0.0,,,,,,,,,,,
CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,CID1284323,,,,,,,,,0.0,0.0,0.0,,,,,,
O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccco1,CID1284327,,,,,,,,,0.0,0.0,0.0,0.0,,,,,
O=C(NCCCn1ccnc1)Nc1cccc2ccccc12,CID2882511,,,,,,,,,,,,0.0,,,,,
CCCCS(=O)(=O)NC1=NCN(Cc2ccco2)CN1,CID557261,,,,,,,,0.0,,,,,,,,,
Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,CID711239,0.0,,,,0.0,,,,,0.0,0.0,,0.0,,0.0,,0.0
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C,CID2946550,,,,,,,,,,,,0.0,,0.0,,,
CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c2c1c(=O)n(C)c(=O)n2C,CID1308992,,,,,,,0.0,,,,,,0.0,,,,
CC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl,CID4603685,,,,,,,,,,,,,,0.0,,,
O=C(O)C1CSC(c2cccnc2)N1,CID327593,,,0.0,,,,,,,,,,,,,,
Cc1cccc(C)c1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,CID2396297,,,,,,,,,,,,,,0.0,,,
C=CCOc1ccc2ccccc2c1CNc1ncn[nH]1,CID2215472,,,,,,,0.0,,,,,0.0,,,,0.0,
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCCC1,CID4214141,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1,CID2372914,,,0.0,,,,,,0.0,,0.0,0.0,0.0,0.0,,,0.0
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1,CID1914270,,,,,,0.0,,,,,,,,,,,
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,CID2622789,,,,,,,,0.0,,,,,,,,,
Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O,CID712763,,,,,,,,,,,,,,0.0,,,
O=c1cc(CSc2ccccn2)c2ccccc2[nH]1,CID713898,,,,,0.0,,,,,,,0.0,0.0,,0.0,,
Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C(C)C)cc1,CID5307756,,,0.0,,,,,0.0,,,,,,,,0.0,0.0
COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,CID2175085,,,,,,,,,,,,,,,0.0,,
O=C(CCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccccc1,CID3235732,,,0.0,,0.0,,,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,CID2970789,,,0.0,,,,,0.0,,,,,0.0,,,,
O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1,CID2866336,,,,,,,,,,,,,0.0,,,,
Nc1ccc2c(c1)COc1ccccc1O2,CID715075,,,,,,,0.0,0.0,,,0.0,,,,,0.0,
O=C(Cc1ccccc1)N1CCN(Cc2ccccn2)CC1,CID695027,0.0,0.0,,,,,,0.0,,0.0,,,,,,,
O=C(NC1CCCCC1)N1CCCc2ccccc21,CID887884,,,,,0.0,0.0,0.0,,,,,,,,,0.0,
Cc1ccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc1,CID7206007,,,,,,,,,,,,,,,0.0,,
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/NCc2ccncc2)cc1,CID12004667,,,,,,,,,,,,,,,0.0,,
O=C(NCCOCc1ccc(Cl)cc1)c1ncn[nH]1,CID580598,,,,,,,,,,,,,,,0.0,,
CC(C)(C)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc2c(c1)OCO2,CID667218,,,,0.0,0.0,,0.0,,,,,,0.0,,,,
CCc1n[nH]c(=O)n1Cn1c(CC)n[nH]c1=O,CID1509864,,0.0,,,,,,,,,,,0.0,,,,
Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1,CID3244838,,,,,,0.0,,,,,,,,0.0,,,
Nc1nnc(C(=O)c2ccccc2N)s1,CID3236810,,,,,,,,0.0,,,,,,,,,
CCOC(=O)c1snc2c(=O)nc[nH]c12,CID649979,,,,0.0,,,,,,,,,,,,,
Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1,CID1258290,,,,,,0.0,,,,,,,,,,,
O=C(NCc1ccccn1)C1CCC(=O)N1C1CCCCC1,CID4106449,,,,,,,,,,,0.0,,,,,,
COc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCCCC1,CID2289303,,,,,,0.0,,,,0.0,,,,,,,
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1-c1ccccc1,CID2109248,,,0.0,,,,,,,,,,,,,0.0,0.0
CC(C)(C)c1cc(Cc2ccccc2)[nH]n1,CID691260,,,,0.0,,,0.0,,,,,0.0,,,,0.0,
Nc1nonc1-n1nnc(C(=O)c2ccccc2)c1-c1ccccc1,CID691261,,,,0.0,,,,,,,,,,,,,
O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl,CID2079210,,,,,,,,,,,,,,,0.0,,
Nc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,CID1301353,,,,,,0.0,,,0.0,0.0,,,,,,,
COc1ccc(CC(=O)N/N=C(\C)c2ccccn2)cc1,CID839927,,,,,,,,,,,,,,0.0,,,
O=C(CO/N=C/c1ccccc1)N1c2ccccc2Oc2ccccc21,CID4362772,,,,,,,,,0.0,,,,,,0.0,,
Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C,CID647794,,,,,0.0,,,,,,,0.0,,,0.0,0.0,
CCN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21,CID5732207,,,,,,0.0,,,,,,,,,,,
Cc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4C)c3ccccc23)cc1,CID1419318,,,,,,0.0,,,,,,,,,0.0,,
COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,CID2883357,,,,,,0.0,,,,,,,,,,,
Cc1ccc(CNC(=O)c2cccc(-n3cnnn3)c2)cc1,CID644843,0.0,0.0,,0.0,,0.0,0.0,,,,,0.0,,0.0,,,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,CID4655525,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1,CID596773,,,0.0,,,,,0.0,,,,,,,0.0,,
O=C(c1ccc(C#Cc2ccccc2)o1)N1CCN(c2ccccn2)CC1,CID648682,0.0,,,0.0,,,,0.0,,,,,,0.0,,,0.0
COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC,CID5308919,0.0,,,,,,,,,,0.0,,,,,,0.0
COCCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCc1cccs1,CID656142,,,,,,0.0,,,0.0,,,,,,,,
Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NC3CCCCC3)c3ccccc3)ccc2n(C)c1=O,CID11957295,,,,,,0.0,,,,,,,,,,,
CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N,CID3759704,,,,,,0.0,,,,,,,,,,,
CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1,CID1249482,,0.0,0.0,,0.0,,,,,,,,0.0,,0.0,,
O=C(O)CCc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O,CID1294501,,,,,,0.0,,,0.0,,,,,0.0,,,
c1nnc2c3c4c(sc3ncn12)CCCC4,CID336252,,0.0,,,,,,,,0.0,,,0.0,,,,
CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N,CID970542,,0.0,,0.0,,,0.0,,,0.0,,,0.0,,,0.0,
O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2cccnc2)O1,CID3238988,,,,,0.0,,,,,,,,,,,,
Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1,CID2999849,,,0.0,,,,0.0,,,,,,,,,,
O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)Cc1ccccc1,CID666932,,,,0.0,,,,0.0,0.0,,,,,,,0.0,
CCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C,CID1261124,0.0,0.0,0.0,,,,,0.0,,,,,,,,,
Cn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21,CID3238984,,0.0,,,,,,,,,,,,,,0.0,
CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cnc21,CID3238985,0.0,,,0.0,,,,0.0,,0.0,,,,,,,
COc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1,CID4276107,,,,,,,,,,,,,,0.0,,,
CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O,CID3242993,0.0,0.0,,,,,,,,,,,,,,,
COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1,CID646426,,0.0,,,0.0,,,0.0,,,0.0,,,,0.0,0.0,0.0
CC1(C)CC(=O)C(C2(O)C(=O)NC(=O)NC2=O)=C(O)C1,CID2998967,,,,,,,,,,,,,,,,0.0,
Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1,CID649158,0.0,,,,0.0,,,0.0,,,0.0,,0.0,,,0.0,0.0
COCCn1nnnc1CN1C2CCCC1CC(NC(C)=O)C2,CID649155,,0.0,,,,,,,,,,,,,,,
CCN1CCN(C(=O)C2=C(C(=O)O)CCCC2)CC1,CID649156,,,0.0,0.0,,,,,,,,,0.0,,,,
COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1CSc1ccccn1,CID1918290,,,,,,0.0,,,,,,,,,,,
CC1/C(=C\c2ccc(Cl)cc2)C(=O)C2CC1C2(C)C,CID11835246,,,,,,,,,,,,,,0.0,,,
CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN2CCCC2C1,CID653809,,,,,,,0.0,,,,,,,,0.0,,
CC(=O)N(Cc1cc2cc(C)c(C)cc2n2nnnc12)CC1COCCO1,CID653800,,0.0,,0.0,,,,,,,,,,,,,
O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ccccc3)CC2)CCCCC1,CID653801,0.0,,0.0,,,,,,,,0.0,,0.0,,,,0.0
O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1,CID653806,0.0,,,,0.0,,,,,,,,0.0,,,,
c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1,CID652753,,,,,,,,,,0.0,,,,,,,
O=C(C1CC1)n1cc(C(=S)N2CCOCC2)c2ccccc21,CID652752,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,,0.0,0.0
COc1ccc(CC(=O)NC2CCN(Cc3nnnn3C(C)(C)C)CC2)cc1OC,CID652756,,0.0,,,,,,,,0.0,0.0,,,,,,
N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2,CID1264038,0.0,,,0.0,0.0,,,,,,,0.0,,,,,
Cc1ccc(C2CC(C(F)(F)F)N3NC(C(=O)NCC4CCCO4)=CC3=N2)cc1,CID5764633,,,,,,,0.0,,,,,,,,,,
Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)n1,CID655406,,,,,,,,,,,,,,,,,0.0
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1,CID2431180,,,,,,0.0,,,0.0,0.0,,,,,,,
COc1ccc(N2CCN(C(=O)CSc3nnc(Cn4nnc5ccccc54)n3C)CC2)cc1,CID655403,0.0,,,,0.0,,,,,0.0,0.0,,,,,0.0,
OC(COc1ccc(C2C=CCC2)cc1)CN1CCCCC1,CID2915626,,,,,,,,,0.0,,,,,,,,
CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1,CID3239673,0.0,,,,,,,,,,,,,,,,
CC1(C)OC(=O)C(=C2CCCN2)C(=O)O1,CID708537,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(Cn1ncc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,CID3239674,0.0,,,,0.0,,,,,,,,,,,,0.0
O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1,CID2158826,,,,,,,,,,,,,,0.0,,,
Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCc5ccccc54)C3)sc2n1,CID3237897,,,,,,,,,,,,,0.0,,,,
Cc1csc2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cn12,CID5310442,,,0.0,,,,,,,,,,,,,,
CN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,CID5308230,0.0,0.0,0.0,,,,,,,,,,0.0,,,,
O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2,CID5308235,,,,0.0,,,,,,,0.0,,,,,,
COc1ccc(N2C(=O)/C(=C\c3ccsc3)SC2=S)cc1,CID2260886,,,,,,0.0,,,,,,,,,,,
CCN(CC(=O)NCc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1,CID2549596,,,,,,,,,,,,,,,0.0,,
COc1cc(C(=O)N2CCC(c3nc(-c4cccnc4)no3)CC2)cc(OC)c1OC,CID656140,0.0,,,0.0,,,,,0.0,,,0.0,0.0,,,,
O=C(CC1CCC1)NC(c1ccccc1)c1ccccc1,CID2229580,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1N1CCOCC1,CID1383754,,,,,,,,,,,,,,,0.0,,
Cc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3,CID5307519,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,,,
O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,CID5307516,,,,,,,,,0.0,,,,,,,0.0,
Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCC3)cc12,CID3487710,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(CCOc2ccc(Cl)cc2Cl)n1,CID654750,0.0,,,,,,,,,,,,,,,,
O=C(c1ccc2c3c(cccc13)CC2)N1CCOCC1,CID654754,,,,,,0.0,,,,,0.0,,0.0,,,,
Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,CID698181,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)NC1CC1,CID6625343,,,,,,,,,,0.0,,,,,,,
O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1cccc2ccccc12,CID2921256,,,,,,,,,0.0,,0.0,,,0.0,,,
O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1,CID1207205,,,,,,,,,,,,0.0,,,,,
CCc1ccc(C2=NN(CCC(=O)N3CCC4(CC3)OCCO4)C(=O)CC2)cc1,CID16188118,,,,,,,,,,,,,,0.0,,,
Cc1nc(C)n(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)n1,CID2955022,,,,,0.0,,,0.0,0.0,,0.0,0.0,,,,,
CN(Cc1nc(-c2cnccn2)no1)Cc1n[nH]c2c1CCCC2,CID16188113,,,,,,,,,,,,,,0.0,,,
Nc1nonc1C(=O)N1CCCC1,CID673949,,,,,,,,,,,,,,,0.0,,
NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,CID3243671,,,,,,,,,0.0,,,,0.0,,,,
COc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1,CID2576233,,,,,,,,,,,,,,0.0,,,
Cc1csc(SCC(=O)N2CCCC2)n1,CID2224079,,,0.0,,,,,,,0.0,,,,,,,
CC(C(=O)NC1CCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1F,CID3179856,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc2ccccc2o1,CID783433,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2c(oc3ncn4ncnc4c23)CO1,CID604092,0.0,0.0,0.0,,,,,,,,,,,,,,
Cc1ccccc1N1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,CID660848,,,0.0,,,,,,,,,,0.0,,,,
CC1(C)NC(=O)N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)C1=O,CID651870,0.0,,,,,,,,0.0,,,0.0,,,,0.0,0.0
COc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1,CID651877,0.0,,0.0,,0.0,0.0,,,,,,,0.0,,,,
Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,CID2998209,,,0.0,,,,,,0.0,,,,,,,,
O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2,CID2998208,,,,,0.0,,,0.0,,,0.0,,0.0,,,,
Cc1noc(C)c1COC(=O)C1COc2ccccc2O1,CID2998204,,,0.0,,,,0.0,,0.0,,,,0.0,,,0.0,
CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O,CID2998201,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,,
CC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1,CID2978810,,,,,,0.0,,,0.0,,,0.0,,,0.0,,
CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c2cc(C)ccc21,CID702896,0.0,,,,,,,,,0.0,,0.0,,,0.0,0.0,
Cc1cc(C)n(C(=O)CN2C(=O)CCC2=O)n1,CID657823,,,,,,,,0.0,0.0,,,,,,,,
Brc1ccc(-c2cnc3n2CCCC3)cc1,CID657827,0.0,,,,,,,,,,,0.0,,,0.0,,
O=C(NCCCC(=O)N1CCOCC1)c1cccnc1,CID657825,,,0.0,,,,,0.0,0.0,,,,0.0,,0.0,,
O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12,CID3243646,,0.0,,,0.0,,,,0.0,,,,,,,0.0,0.0
CCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1,CID3243642,0.0,0.0,,,,,,,0.0,,,,,,,,0.0
O=C1CC(N(O)C2CC(=O)N(Cc3ccccc3)C2=O)C(=O)N1Cc1ccccc1,CID662243,,,,,,,,,,,0.0,,,,,,0.0
Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1,CID1456505,,,,,,,,,0.0,0.0,0.0,,,0.0,,,
N#Cc1cnc2c(/N=N/c3ccccc3Cl)c(N)nn2c1-c1ccccc1,CID3587825,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(/N=C2\S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1,CID1231567,,,,,,0.0,,,,,,,,,,,
N#Cc1c2n(c3c(=O)nc[nH]c13)CCCC2,CID2056379,,,,0.0,,,,,,,,0.0,,,,,
CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc21,CID1458486,,,,,,,,,0.0,0.0,0.0,,,0.0,0.0,,
Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1,CID2091896,,,,,,,,0.0,,,,,,0.0,,,
O=C(c1ccc2snnc2c1)N1CCSCC1,CID707551,0.0,,,,,,,,,,0.0,,0.0,,,0.0,
COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1OC,CID4876042,,,,,,,,,,,,,,0.0,,,
O=C1CNC(=O)/C1=C\N1CCCCC1,CID741237,,,,,,,,,,,0.0,,,,,,
O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O,CID800487,,,,,,,,,,0.0,,,,,,,
CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2,CID1093323,,,,0.0,,,,,,,,,,,,0.0,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccco2)cc1,CID2873602,,,,,,,,0.0,,,,,,,,,
O=C1CN(CC(=O)N2CCCCC2)c2ccccc2O1,CID3241839,,,,,,,,0.0,,0.0,,,,,,,
Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1,CID1334251,,,,,,,,,,,,,,,0.0,,
CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,CID852026,,,,,,,,,0.0,,,0.0,,0.0,,,
CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1,CID6467767,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cnccn1,CID704824,,0.0,,,,0.0,,0.0,,,,,,,,,
O=C(NCc1ccco1)c1noc2c1CCCCC2,CID3241644,,0.0,,,,,,,,0.0,,0.0,,,,0.0,
CO/C(=N\C1CCCC1)C(O)c1c[nH]c2ccccc12,CID3241646,,,,,0.0,,,0.0,,,,0.0,0.0,,0.0,0.0,0.0
CCN(CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C)c1ccccc1,CID3241649,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(NCCN1CCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,CID3241648,,,0.0,,,0.0,,,0.0,,,,,,,,0.0
O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,CID3236193,,,,,,,,,,,,,,,,,0.0
COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O,CID3242152,,,,,,,,,,,,,0.0,,,,
CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1,CID1242440,0.0,,,,,,0.0,0.0,,,0.0,,0.0,,0.0,,
COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21,CID3000079,,,,,0.0,,,,,,0.0,,,,,0.0,
O=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,CID3135471,,,,,,,,,,,,,,0.0,,,
CCn1c(SCc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,CID3000078,,,,,0.0,,,,0.0,0.0,,,,,,,
Cc1cc(NC(=O)c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)no1,CID2961706,,,0.0,,,,,,,,,,,,,,0.0
Cc1cc(C)cc(/N=c2/c([N+](=O)[O-])nn(-c3cccc(Cl)c3)n2O)c1,CID2972410,,,,,,0.0,,,,,,,,,,,
CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2,CID2956101,0.0,,0.0,,,0.0,,0.0,0.0,,,,,,,,
c1ccc2c(N3CCCCC3)nc(N3CCOCC3)nc2c1,CID893935,,,,,,,,,,,,,,,0.0,,
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCC1,CID900453,,,,,,,,,,,,,,0.0,,,
Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12,CID2111650,,0.0,,0.0,,,0.0,,,,0.0,,,,,,
COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)NC2CCCCC2)c1C,CID1131571,,,,,,,,,,0.0,,,,,,,
O=C(CSc1nnc2ccccn12)NCc1cccs1,CID2374635,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,
COc1nc(OC)nc(N2CCCCCC2)n1,CID818684,,,,,,,,,0.0,,,0.0,,,,,
Clc1ccc(C(Sc2ncn[nH]2)c2ccccc2)cc1,CID3149339,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1,CID1094961,0.0,,,,,,0.0,,0.0,,,0.0,,,,,0.0
O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccncc1,CID2926773,,,,,,,,,0.0,,0.0,0.0,,,,,
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1,CID1021281,,,,,,,,,,,0.0,,,,,,
Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1,CID702070,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2,CID1232495,,,,,,,,,0.0,,0.0,,,,,,
COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,CID1472387,,,,,,,,,,,,0.0,,,,,
Cc1ccc(Sc2ncccc2C(=O)NC2CCCCCC2)cc1C,CID2544435,,,,,,,,,,,,,,,0.0,,
CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(OC)cc1,CID4623844,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccncc1)C1COc2ccccc2O1,CID2877810,,,,0.0,,,,0.0,,,,0.0,,,,,
O=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1,CID2974484,,,,,,,,,,,,0.0,,,,,
COc1ccc(OCCSc2ncn[nH]2)cc1,CID2458939,,,,,,,,,,0.0,,,,,,,
O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,CID858998,,,,,,,,,,,,,,,0.0,,
Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1,CID2517964,,,0.0,,,0.0,,,0.0,0.0,0.0,,,0.0,,,
O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1,CID2133534,,,,,,,,,,,,0.0,,,,,
CCn1c(C)nc2cc(-c3nnc(-c4c(-c5ccccc5)noc4C)o3)ccc21,CID2517968,,,0.0,,,,,,,,,0.0,,,,,0.0
Cc1cc(C)nc(N(C#N)CCOc2ccccc2)n1,CID750969,,0.0,0.0,,,,0.0,,,,,,,,0.0,,
CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,CID645535,,,,,,,,,,0.0,,,,,,,
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1,CID1584574,,,,,,,,,,,,,,,0.0,,
COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2,CID1253064,0.0,,,,,,,,0.0,,0.0,,,,,,0.0
CCN1C(=O)CC(NCc2ccc3c(c2)OCO3)C1=O,CID2984326,,,,,,,,,,,,0.0,,,,,
O=C(COc1cccc(-n2cnnn2)c1)NCCC1=CCCCC1,CID2620828,,0.0,,0.0,,,0.0,,,,,,,,,,
Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1,CID3193751,,,,,,,,,,,0.0,,,,,,
CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1,CID3193750,,,,,,,,,,,0.0,,,,,,
O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,CID2524769,,,,,,,,,,,,,,0.0,,,
COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2C1c1cccnc1,CID665939,,,,,,,,,,0.0,,,,,,,
Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1,CID665938,,,,0.0,,,,,,,,,,,,,
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1,CID665934,,,,,,,,,,,,,0.0,,,,
O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1,CID1243722,,,,,1.0,,,,,,,,,0.0,,,
O=C1N(Cc2cccc(Cl)c2)CC2CC(c3cccc4cccnc34)N3CCCC123,CID16190302,,,,,,,,,,,,,,,0.0,,
CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CCCC1=O,CID3783101,,,,,,,,,,,,,,0.0,,,
N=C1SCC(=O)N1c1ncc(Cc2cccc(Cl)c2)s1,CID3157015,,,,,,,,,,,,,,0.0,,,
Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,CID4918867,,,,,,,,,,,,,,,0.0,,
c1ccc2c(CSCc3nc4ccccc4[nH]3)cccc2c1,CID892669,,,,,,,,,,,,,,,0.0,,
CC1CN(C)C(C)CC1NCc1ccc2c(c1)OCO2,CID2950291,,,,,,,,,,0.0,0.0,,0.0,,,,
Cc1c(C)n(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc12,CID802435,,,,,,,,,,,,,,,0.0,,
Cc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12,CID2941535,,,,,,,,,,,,,,0.0,,,
Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,CID7207258,,,,,,,,,,,,,,0.0,0.0,,
c1ccc(-c2nn3c(-c4ccncc4)nnc3s2)nc1,CID666445,,,,,,,0.0,,,,,,,,,,
CCOc1cc(-c2noc(CCC(=O)N3CCOCC3)n2)ccc1OC,CID666446,,0.0,,,,,,,0.0,,0.0,,,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1,CID655174,,,0.0,,,,,0.0,,0.0,,0.0,,,,,0.0
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,CID655173,,,,,0.0,,,0.0,,0.0,,,,0.0,,,0.0
c1ccc2[nH]c(CCNC3CCCCC3)nc2c1,CID655170,,,,,,,,,,,,,,,,0.0,
CCOC(=O)C1(c2nc(N)cs2)COC(=O)C1,CID662871,,,0.0,0.0,,,0.0,,,,,,,,,,
COc1ccc(CN(C(=O)c2cccs2)c2nccs2)cc1OC,CID655178,,,,0.0,,,0.0,,0.0,0.0,,0.0,0.0,,,,
O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)NC1CCCCC1,CID1242853,,,,,,0.0,,,,,,,,,,,
COCCCNC(=O)c1oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1C,CID3239907,,,,,,,0.0,,,0.0,,,,,,,0.0
CCOC(=O)N1CCN(C(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)CC1,CID3239902,,,,,,0.0,,,,,0.0,0.0,,,,,
CCCCCNc1nc(NCCCO)c(C#N)c2c1CN(C)CC2,CID1828022,,,,,,,,,,,,,,,0.0,,
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1,CID3239909,,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0
O=C(NCc1cccnc1)C1COc2ccccc2O1,CID2897699,,,,,,0.0,,,,0.0,,,,0.0,,,
COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1,CID2554414,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(CN/C([O-])=C2\C(=S)N(c3ccc(C)cc3)c3cccc[n+]32)cc1,CID5879909,,,,,,,,,,,,,,,0.0,,
CCCCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21,CID648949,,,,,0.0,0.0,0.0,,,,,0.0,,,,,
CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1,CID648948,,,,,,,0.0,,,,,,,,,,
CC1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1,CID648940,0.0,,,,0.0,,,,,,0.0,,0.0,,,0.0,
O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1,CID3278071,,,,,,0.0,,,,,0.0,,,,,,
O=C(N1CCOCC1)C(F)(F)S(=O)(=O)Nc1ccccc1,CID663348,,,,,,,,,,,,,,,,,0.0
O=C(NC1CS(=O)(=O)CC1NCc1ccco1)c1ccccc1,CID654224,,,0.0,,,,,0.0,,,,,,,,,
CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1,CID1263081,,,,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,,0.0,
CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1scc2c1OCCO2,CID1263083,,,,,,,,,0.0,,0.0,,,,,0.0,
Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1,CID588000,0.0,,0.0,,0.0,,,,,,0.0,,,,,,
c1ccc2[nH]c(NCCN3CCOCC3)nc2c1,CID1938673,,0.0,0.0,0.0,,,0.0,,,,,0.0,,,,0.0,
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2,CID3093946,,,,,,,,,,,,0.0,,,,,
Cc1cc(C(=O)NCc2cccnc2)n(-c2ccccc2)n1,CID5309473,,,,,,,,,,0.0,,,,,,,
Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1,CID5309471,0.0,,,,,,,,,,,,,,,,
c1cn2c(NC3CCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1,CID5309477,,,0.0,,,,,,,,,,,,,,
COc1ccc(-c2nc(CSCC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)cc1OC,CID5309476,0.0,,,,,,,,,,,,,,,,
CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N,CID1247986,,0.0,0.0,0.0,0.0,,,,,,,,0.0,,,0.0,
Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCOCC3)sc2n1,CID5309478,,,,,,,,0.0,,,,,,,,0.0,
Cc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1,CID5292247,,,,,,,,,,,0.0,,,,,,
CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2,CID2943924,,,,,,,,,,,,,,,,0.0,0.0
O=C(Nc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1)c1ccccn1,CID650456,,0.0,,,,,,,,,0.0,,,,,0.0,
COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC,CID1182237,,,,,0.0,,,,,,,,0.0,,,,
COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,CID4918744,,,,,,,,,,,,,,,0.0,,
O=C(Cc1ccccc1)NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F,CID664616,,,,,,,,,,,,,,,,,0.0
Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1,CID6404676,,,,,,0.0,,,,,,,,,,,
CN1C(=S)N(c2ccccc2)C(C)(O)CC1(C)C,CID4243529,,,,,,0.0,,,,,,,,,,,
Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc3C2)cn1,CID2338219,,,0.0,,,,,,,,,,,,,,
Cc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1,CID984852,,,,0.0,0.0,,,,,,,,,,,,
CCOc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID1070537,,,,,,0.0,,,,,,0.0,,,,,
CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O,CID1070531,,,,,,,,,,,,0.0,,,,,
CCn1ncc(NC(=S)NCCc2ccccc2)c1C(N)=O,CID971185,,,,,,,,,,,,,,0.0,,,
CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)CO1,CID11838420,,,,,,0.0,,,,,,0.0,,,,,
Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,CID2433682,,,,,,,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,
O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCC1CCCO1,CID3243213,,,,,,,,,,,,,,,,0.0,
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1,CID661522,0.0,,,,,0.0,,,0.0,,,,,,,0.0,
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,CID3243215,,0.0,0.0,,,,,,,0.0,,,,,,,
S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,CID3906150,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1,CID3238867,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,,,0.0
Cc1cc(NC(=O)c2cnc3ccccn3c2=O)no1,CID3238866,,,,0.0,,,,,0.0,,,0.0,,,,,
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNc1ccccc1,CID5617442,,,,,,,,,,,,,,,0.0,,
c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1,CID2231560,0.0,0.0,,,,,,0.0,,,,,,,0.0,0.0,
O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S,CID1905127,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(-c2ccco2)o1)N1CCOCC1,CID656071,,,,,,,,,0.0,,,,0.0,,,,
O=C(NCCc1ccccc1)c1cc2ncc(Br)cn2n1,CID2238285,,,,,,,0.0,,,,0.0,0.0,,,0.0,0.0,0.0
Cn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccccc1,CID2238280,0.0,,,,0.0,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0
CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)OCCO3)OCO2,CID648127,0.0,,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,,,,
O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccnc1,CID648126,,0.0,,,,,,0.0,,0.0,,,0.0,,,,
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1,CID648122,0.0,0.0,,,0.0,,,,,,,,,,,,0.0
Cc1c(C(=O)NCc2ccco2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,CID3245359,,,,,,,,,,,0.0,,,,,,
Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cc(C(=O)O)c2c1,CID648129,0.0,,,,,,,,,,0.0,,,,,,
Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1C,CID3227246,,,,,,,,,0.0,,,,,,,,
CC1(C)CC(=O)c2cnc(NC(=O)c3ccco3)nc2C1,CID664962,,,,,,,,,0.0,,,,0.0,,,,
C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1,CID2999464,0.0,0.0,0.0,,0.0,,,,,,,,,,,,
CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21,CID2999466,,,,0.0,,,,0.0,,,,,,,,0.0,
COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C,CID2999467,,,,,,,,,,,,,0.0,,,0.0,
Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1,CID4265554,,,,,,0.0,,,,,,,,,,,
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C,CID2999462,,,,,,,0.0,0.0,,0.0,,,,,,,
COc1ccccc1NC(=O)Oc1ccc(NC(=O)c2ccco2)cc1,CID2999463,0.0,,,0.0,,,,,,,,,0.0,,,,
COc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C,CID2913780,,,,,,,,,0.0,,,,,,,,
Cc1ccccc1NN1C(=O)C=CC1=O,CID843308,,,,,,,,,,,,0.0,,,,,
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,CID1102945,,,,,,,,,,0.0,,,,,,,
N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3,CID645034,0.0,,0.0,,,,,,,,,,0.0,0.0,0.0,0.0,
CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,CID645035,,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)N1CCC(NC(=O)c2cccnc2SC)CC1,CID3241339,0.0,0.0,,0.0,,,,,,,,,,,,0.0,
O=C(c1cccs1)c1ccc(-c2cccs2)s1,CID659191,,,,,0.0,,,,,,,,0.0,0.0,0.0,,
Cc1nc(/N=C(\N)Nc2ccccc2)nc2ccccc12,CID659193,,,,,,,0.0,,,,0.0,,,,,0.0,
CSC1=C(C#N)C(C)CC(=O)N1,CID659195,,,,,0.0,,,,,,,,,,,,
Cc1ccc2c(c1)C(C)(C)C1(C)NC(=O)CCN21,CID659196,,,,0.0,,,,,,,,,,,,,
CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C,CID2965825,,,,,,0.0,,,,,,,,,0.0,,
Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1,CID2117317,0.0,,,0.0,0.0,,,,0.0,,,,,,0.0,,
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)cc1,CID5332505,,,,,,,,,,,,,,,0.0,,
O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F,CID3428272,,,,,,,,,,,,0.0,,,,,
Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)CC(c1ccccc1)=N2,CID645698,,,,,0.0,0.0,,,,,,,0.0,,,,
COc1ccc(-c2ccc(-c3nnc(Cc4ccc(OC)c(OC)c4)o3)cc2)cc1,CID645699,0.0,,,0.0,,,,,,,,,,0.0,,,
CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O,CID1337533,,,,,,0.0,,,,0.0,,,,,,,
O=C(OC1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2,CID659737,,,,0.0,,0.0,0.0,,,,,,,,,,
COc1ccccc1C(CC(=O)Nc1nccs1)c1ccco1,CID659730,0.0,,0.0,,0.0,,,,,,0.0,,,,,,
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCO2,CID1756838,,,,,,,,0.0,,0.0,,,,,,,
COc1ccc(CNc2cc(C)nc3ncnn23)c(OC)c1,CID651526,,0.0,0.0,,,,,,,,,0.0,,,,,
Cc1occc1C(=O)NCCCCc1ccccc1,CID2164788,,,,,,,,,0.0,,0.0,,,,,,
CCOC(=O)c1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2,CID1842066,,0.0,,,,,,,,,,0.0,0.0,0.0,,,
O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1,CID2352765,,,,,,,,,,,,,,0.0,0.0,,
COc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)ccc1OC(=O)N(C)C,CID2879926,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,CID3259517,,,,,,,,,,,,,,0.0,,,
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1,CID2086062,,,,,,,,,,,,,,0.0,,,
CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1,CID3807453,,,,,,,,,,,,,,0.0,,,
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1,CID2114899,,,,,,,,,,,,,,,0.0,,
CC1(C)NC(=O)N(CN2C(=O)NC(C)(C)C2=O)C1=O,CID226793,,,,,,,,,,,,,0.0,,,,
CC1=CC(N2CCCC2)=N/C(=C2/C=CC=CC2=O)N1,CID5389125,,,,,,,,0.0,,,,,,,,,
CCCC1=C/C(=C2/NC(N)=NC=C2c2ccc3c(c2)OCCCO3)C(=O)C=C1OC,CID5389129,,,,,,,,0.0,,,,,,,,0.0,
Cc1nc2c3ccccc3nc(SCC(=O)N3CC(C)CC(C)C3)n2n1,CID4088109,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)Nc1nccs1,CID3242526,,,,,0.0,,,,0.0,,,,,,,,
O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCCC2)cc1,CID3189935,,,,,,,,,,0.0,0.0,,,,,,
Cc1cc(=O)n2c3c(cccc13)CCC2,CID268350,,0.0,,,,,,0.0,,,,,,,,0.0,
CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1,CID661030,0.0,0.0,,0.0,,,,0.0,,,,0.0,0.0,,,,
O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Cl)cc1,CID1367782,,,,,,,,,,,,,,0.0,0.0,,
N#CC1=C(N)C(C#N)(C#N)C(c2c(F)cccc2F)C2CC3(CC=C12)OCCO3,CID661039,0.0,,,,,,0.0,,,,,,,,,0.0,
O=C1CN(C(=O)CN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1,CID2870287,0.0,,,,,,,,0.0,,,,,,,0.0,0.0
CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,CID1790061,0.0,,0.0,,0.0,,,,,,,,,,,,0.0
N/C(N=O)=C1\N=C(N2CCCCC2)N=C(N2CCCCC2)N1,CID6245349,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1,CID2972189,,,,,,,,,,,,,,,,0.0,
COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1,CID3132278,,,,,,,,,,0.0,,0.0,,,,,
CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1,CID2999878,,0.0,,,,,,,,,0.0,0.0,0.0,,,,
O=S1(=O)CCC(SCc2nc3sccn3c2Br)C1,CID2999876,,,,,0.0,,,,0.0,,,,,,,,
COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CC(C)OC(C)C2)C1=O,CID2999874,,,,,,,,,,0.0,0.0,,,,,,
Cn1cccc1C(=O)OCc1cc(Cl)cc2c1OCOC2,CID2999870,,,0.0,0.0,,,,,,0.0,,,0.0,,,,0.0
CC1=CC=CN2C(=O)C(=C/Nc3ccccc3)/C(=N/Cc3ccco3)N=C12,CID5771306,,,,0.0,,0.0,,,,,,,,,,,
CCOC(=O)c1c(C)oc2c1/C(=C/NC1CCS(=O)(=O)C1)C(=O)c1ccccc1-2,CID5771301,0.0,,,,,,,0.0,,,,,0.0,,,,
COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1,CID1368209,,,,,,,,,,,,0.0,,,,,
O=C(Cn1cnc2ccccc2c1=O)N1CCOCC1,CID2896536,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1,CID662563,0.0,,,,,0.0,,,,0.0,,,0.0,,,,
COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21,CID662561,,0.0,,,,,,,,,,,,,,,
COc1cccc(NC(=O)C2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,CID662569,,,,,0.0,,,,,,0.0,,,,,,0.0
COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1,CID662568,0.0,,,,,,,0.0,,,0.0,,,,,,
O=C(CCC1CCCC1)Nc1nnc(-c2ccc3c(c2)OCO3)s1,CID860541,,,,,,,,,,,,,,0.0,,,
CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCOCC1,CID3237586,,,,,,0.0,,,,,,,0.0,,,,
O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2,CID3237585,,,,,,,0.0,,,,,0.0,,,,,0.0
O=C(CSc1ccccc1)NCc1ccccn1,CID817456,,,,,,,,,,,,,,,0.0,,
COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1,CID3237582,0.0,,,,,,,,,,,,0.0,,,,
O=C(NCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,CID3237581,,,0.0,,,,,0.0,,,,,0.0,,,,
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,CID3237580,,,,,,,,0.0,,,,,0.0,,,,
CC(CCc1ccccc1)NC(=O)c1cccnc1,CID3246803,,,,,0.0,,,,,,0.0,,,,0.0,0.0,
CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C,CID1246094,0.0,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,,0.0,0.0
COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1Cl,CID3246801,,,,0.0,,,,,,,0.0,,,,,0.0,
Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1,CID2841126,0.0,,,,0.0,,,,,,0.0,0.0,,0.0,,,
c1c(C2CCCCC2)n[nH]c1CN1CCCCC1,CID786815,,,0.0,,,,,,,,,,0.0,,,,
Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C,CID2214115,,,,,,,,,,,,,,,,0.0,0.0
N=c1n(-c2ccccc2)c(O)cc(=O)n1-c1ccccc1,CID910704,,,,,,,,,,,,0.0,,,,,
O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1,CID3244402,,,,,,,,0.0,,,,,,,,,
COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3C4CC5CC(C4)CC3C5)o2)c1,CID16192459,,,,,,,,,,,,,,0.0,,,
CC(C)c1csc(CN2CCC(CO)(Cc3ccccc3)CC2)n1,CID16192454,,,,,,,,,,,,,,0.0,,,
CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3csnn3)C2)c1,CID16192453,,,,,,,,,,,,,,,0.0,,
O=C(CSCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1,CID2247683,,,,,,0.0,,,,,,,,,,,
Cc1cccc2sc(NC(=O)C3c4ccccc4Oc4ccccc43)nc12,CID2218619,,,,,,,,,,,,0.0,,,,,
Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1,CID743073,,,,,,,,,,,,,,0.0,0.0,,
CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1,CID6298579,,,,,,,,,,,,,,,0.0,,
Cc1cc(C(=O)NC2CCCc3ccccc32)no1,CID2970764,,,,,0.0,,,,,,,,,0.0,,,
Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN5CCOCC5)nn4c(=O)c23)cc1,CID1587961,,,,,,,,,,,,,,0.0,,,
COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1,CID2198602,,,,,,,,,,,,,,0.0,,,
CN1C(=O)C(=CNCC2CCNCC2)C(=O)N(C)C1=O,CID5367700,,,,,,,,,,,0.0,,,,,,
N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2,CID661816,0.0,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)sc(C)c1C,CID4238843,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC,CID1714173,,,,,,0.0,,,,,,,,,,,
O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1,CID2453280,,,,,,,,,,,,,,0.0,,,
COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN=C3c3ccccc3)c(=O)oc12,CID1258313,,,,,,,,,,,,,,,0.0,,
CCOc1ccccc1N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,CID2862636,,,,,,0.0,,,,,,,,,,,
C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,CID5284594,,,,,,,,,,,,,0.0,,,,
COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,CID2552270,,,,,,,,,,,,,,0.0,,,
Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1C,CID1739558,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCC(NC(=O)C2CCCO2)CC1)C1CCCO1,CID2931836,,,,,,,,,,,,,,,,,0.0
O=N/C(=C1\C=CC=CN1)C1CC1c1ccccc1,CID6077408,,,,,,,,,,,,,,,0.0,,
CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ccccc23)nc2ccccc21,CID2412545,,,,,,,,,,,,,,0.0,,,
O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,CID3211133,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC,CID2325840,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc12)COC(C)(C)C3,CID1309451,,,,0.0,0.0,,,,,,0.0,,,,,,
CC1(C)CC(N2CCC(=O)N(C3CC(C)(C)NC(C)(C)C3)C2)CC(C)(C)N1,CID1309454,,,,,,,,,0.0,,0.0,,,,,0.0,
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1,CID2525358,,,0.0,,,,,,,,0.0,,,,,0.0,0.0
Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,CID2671643,,,,,,,,,,,,,,0.0,,,
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1,CID2430520,,,,,,,,,,,,,,0.0,,,
O=C(NCc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2,CID3290429,,,0.0,,,0.0,,,,,,,,,,0.0,
O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCc2ccccc21,CID3243929,,,,,0.0,,,0.0,,,0.0,,,,,,0.0
Cc1ccc(C(=O)CCC2CCCC2=O)cc1,CID665014,,,,0.0,,,,0.0,0.0,,0.0,,,0.0,,,
O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc2c(c1)OCCO2,CID665015,0.0,,,,,,,,,,,,,,,0.0,0.0
O=C(O)C1CCCN1c1ncnc2ccccc12,CID2792419,,,,,,,,,,,,,0.0,,,,
N#CC1=C(Nc2ccccc2)SC=C(c2ccc(F)cc2)N=C1N1CCOCC1,CID1471584,,,,,,0.0,,,,,,,,,,,
Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3,CID1312855,,,,,,,,,,0.0,,,,,0.0,,
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1,CID2125032,,,0.0,,,,0.0,,,,,,,,0.0,,
CC1=CC(NCc2ccccc2)=N/C(=C2/C=CC=CC2=O)N1,CID5405913,,,,0.0,,0.0,,,,,0.0,,,,,,
O=C(OCC(=O)c1ccc[nH]1)c1ccccc1,CID2453689,,,,,,,,,,,,,,0.0,,,
CC1=CC(OCc2ccc(F)cc2)=N/C(=C2/C=CC=CC2=O)N1,CID5405918,,,,,,,,0.0,,,,,,,,,
O=S(=O)(NCC1CCCO1)c1ccc2ccccc2c1,CID2850704,,0.0,,0.0,,,0.0,,0.0,,,,,,,,
CCOc1ccc(NC(=S)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1,CID7360388,,,,,,,,,,,,,,,0.0,,
O=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1,CID2369828,,,0.0,,,,,,,,,,0.0,,,,
COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1,CID652560,,,,,,,,,,0.0,,,,,,0.0,0.0
Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1,CID2349367,,,0.0,,0.0,0.0,,,,0.0,,,,0.0,,,
S=c1[nH]nc(-c2ccco2)n1C1CCCCC1,CID660017,,,,,,,,,,,0.0,,,,,,0.0
O=C(CCn1c(=O)sc2ccccc21)NCc1ccco1,CID767765,,,0.0,,0.0,,,,,,,,,,,,
O=C(CCn1c(=O)sc2ccccc21)NCc1cccs1,CID767767,,,0.0,,0.0,,,,,0.0,,,,0.0,,,
Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCSCC2)cc1C,CID5736602,,,,,,,,,,,,,,,0.0,,
COC1=C/C(=C/NNC(=O)C2(O)c3ccccc3-c3ccccc32)C=CC1=O,CID6527035,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1C(=O)Nc1ccon1,CID1246767,,0.0,,,,,0.0,0.0,0.0,,0.0,,0.0,,0.0,,
O=C1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2)C1,CID4431423,,,,,,,,,,,,,,0.0,,,
Cc1ccn2cc(-c3cccc(NC(=O)c4ccccc4)c3)nc2c1,CID875011,,,,,,,,,,,,,,0.0,,,
COc1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1,CID583439,,,,,,,,,,,,,,0.0,,,
COc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1,CID2510911,,,,,,,,,,,,,,,0.0,,
CN1CCN(C(=O)c2ccc(C3SCC(=O)N3Cc3ccco3)cc2)CC1,CID655033,,,0.0,,,,,0.0,,,,,,,,,
COc1cc(S(=O)(=O)NCC2COCCO2)ccc1-n1cnnn1,CID655039,,0.0,,,,,,,,0.0,,,,,,,
O=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1,CID4171405,,,,,,,,,,,,,,,0.0,,
NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3,CID940059,,,,,,,,,,0.0,,,,,,,
CCCCCCC1CC(CCc2nc(=S)[nH][nH]2)C(=O)O1,CID3255798,,,,,,,,,,,,,,,0.0,,
Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1,CID5308661,,,,,,,,,,,0.0,,,,,,
Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,CID5308662,0.0,,,0.0,,,,,,0.0,,,,,,,
CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc2cccnc12,CID5308667,,,,,,0.0,,0.0,,,,,0.0,,,,
COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2,CID5308666,,,0.0,,,,,0.0,,,,,,,,,
O=C(NCc1ccccn1)C1CCC(=O)N1C1CCCC1,CID5151215,,,,0.0,,,,,,,,,,,,,0.0
CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCSCC1,CID651602,,,,0.0,0.0,,,,,0.0,,,,,0.0,,0.0
O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1,CID651603,,,,0.0,,,,,,,,,,,,,
O=C1CNC(c2cccs2)=c2c3c(sc2=N1)CCCC3,CID651607,,,,,0.0,0.0,0.0,,,,,,,,,,
CC1CCCC(C)N1C(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,CID651609,0.0,,,,,,,,,,,0.0,,,,,
Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1,CID2331204,,0.0,,0.0,,0.0,,,,,,,,,,,
O=C(CNCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,CID4365451,,,,,,,,,,,,,,0.0,,,
Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1,CID12004831,,,,,,,,,,,,,,0.0,,,
Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1,CID994631,,,,,,,,,,,,,,,0.0,,
O=C(CCCOc1ccccc1)N1CCc2ccccc2C1,CID2914978,,,,,,,,,0.0,0.0,,0.0,0.0,,,0.0,
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)[nH]c1=O,CID2612899,,,,,0.0,,,,,,,,,,,0.0,
Cc1cc2nc(/C(C#N)=C/c3ccncc3)[nH]c2cc1C,CID5741652,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(C(=O)OC)c2n(c1C)Cc1ccccc1C2,CID461168,,,,,,,0.0,,,0.0,,,,,0.0,0.0,
O=c1oc(Nc2ccccc2Cl)nc2ccccc12,CID2767223,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,CID2998097,0.0,,,,,,,,,,,,,,,,
C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,CID2998094,0.0,,,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,
Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2,CID2998095,,,0.0,,,,,,,,0.0,,,,,0.0,
CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,CID2998091,,,,,0.0,,,,,,,,,,,,
COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1cnn(C(C)C)c1,CID650559,0.0,0.0,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,0.0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1,CID1007679,,,,,,,,,,,,,,,0.0,,
COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC,CID646289,0.0,,,,0.0,0.0,0.0,,,,0.0,,,,,,
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1,CID2393456,0.0,0.0,0.0,,0.0,,,,,,,,,,,,
CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N,CID3243454,,,0.0,,0.0,,,,,,,,,,,,
CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3[nH]ncc3c2=O)cc1,CID3243453,,0.0,0.0,,0.0,,,,,,,,,,,0.0,
CC1(C)NOC(=O)c2ccccc2N1,CID1234036,,,,,,,,,,,,0.0,,,,,
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)NC3CCCCC3)CC2)cc1,CID5389497,,,0.0,,,,,,,,,,,,,,
O=C(O)c1oc2ccccc2c1CSCc1ccccc1,CID2478633,,,,,,,,,,,,,,0.0,,,
COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,CID2418345,,,,,0.0,,,,,0.0,0.0,,,,,0.0,
Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCCCn2ccnc2)cc1,CID2891793,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C,CID2998672,,,,,0.0,0.0,,,,0.0,0.0,,,,,0.0,
O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,CID2998670,,,,,,,,,,,,,0.0,,,,
Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1,CID2998676,,,,,,,0.0,,,0.0,,,,,,,
O=c1c2ccccc2nnn1CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,CID2998674,0.0,,,,,,,,,,,,,,,,
O=C1COc2ccc(C(=O)COC(=O)c3ccc4ccccc4n3)cc2N1,CID2998678,,,0.0,0.0,,,,,,,,,,,,,0.0
O=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1,CID655814,,0.0,,0.0,,0.0,0.0,0.0,,,0.0,,,,,0.0,
COc1ccccc1CNC(=O)CC1Sc2ccccc2NC1=O,CID2766179,,,,,,,,,,,,,,0.0,,,
Clc1ccccc1Cc1noc(CN2CCN(Cc3ccccn3)CC2)n1,CID16192510,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccccc1)OC1C2CCC1C(N1CCCCC1)CC2,CID647157,,,,,,0.0,,0.0,,,,,,,,,
Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1,CID647156,,0.0,,0.0,,,,,,,,,,,,,
COc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC,CID647155,,,0.0,,0.0,0.0,,0.0,,,,,,,,,
O=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1,CID647153,0.0,,,,,,0.0,,,0.0,,0.0,0.0,,0.0,,
CCOC(=O)c1c(N)nn(C(=O)c2ccccc2F)c1-c1ccc(OC)cc1,CID1511531,,,,,,,,,,,,,,0.0,,,
Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,CID647159,,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,0.0,0.0
O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1,CID647158,,,,0.0,,,,,,,,0.0,,,,,0.0
N#CC1=C(N)N(c2ccccc2Sc2ccccc2)C(=O)C1,CID2366455,,0.0,0.0,,0.0,,0.0,0.0,,,,,,,,,
O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O,CID1384230,,,,,,0.0,,,,,,,,0.0,,,
CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1,CID2366453,,,0.0,,0.0,,0.0,,0.0,,,,,,,,
O=C(O/N=C1\CCCc2occc21)c1ccccc1,CID569745,,,,,,0.0,,,,,,,,,,,
Cc1c(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)cccc1[N+](=O)[O-],CID4876492,,,,,,,,,,,,,,,0.0,,
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1086920,,0.0,,,,,,,,,,,0.0,,0.0,,0.0
CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccc2nonc12,CID3236347,,,,,,,,,,0.0,,,0.0,,,,
Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21,CID3242722,,,,,0.0,,,,0.0,0.0,,,,,,,
CC1=NOC(=O)/C1=C\c1ccc2c(c1)OCO2,CID12301241,,,,,,,,,,,,,,,0.0,,
O=C(CSc1ncn[nH]1)NCCC(c1ccccc1)c1ccccc1,CID2439063,,,,,,0.0,,,,,,,,,,,
COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,CID3237032,,,0.0,0.0,,,,,0.0,0.0,,,,,,0.0,0.0
O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,CID3237031,,,0.0,,,0.0,,0.0,,,,,,,,0.0,
CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3,CID3237030,,,0.0,,,,,,,0.0,,,,,,,
CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n12,CID3237038,0.0,,,,,,,,,,,,0.0,,,,
CCN1C(=O)N/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O,CID1796152,,,,,,,,,,,,,,,0.0,,
Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12,CID2712691,,,,,0.0,,0.0,,,,,,0.0,,,,0.0
O=C(CN1CCCCC1)N1CCN(C(=O)CN2CCCCC2)CC1,CID265942,,,,0.0,,,0.0,0.0,,,,,,,,,
Cc1[nH]n(-c2ccccc2)c2nc(=O)c(CNc3ccc(N4CCOCC4)cc3)cc1-2,CID654368,,,,,,0.0,,,,,0.0,,0.0,,,,0.0
CC1=C(C(=O)Nc2ccccc2C)C2(CCCC2)C(C(N)=O)C(=O)N1,CID2960620,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,0.0,
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,CID16189465,,,,,,,,,,,,,,0.0,,,
Cc1cc(-c2[nH]nc3c2C(c2cccc(O)c2)C(C#N)=C(N)O3)c(C)s1,CID2944843,,,,,,,,,,0.0,,,,,,,
CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=N1,CID9550417,,,,,,,,,,0.0,,,,,,,
Cc1ccc2c(c1)N(CC(=O)NCc1cccnc1)C(=O)CO2,CID866249,,,,,,,,,0.0,,,,,,,,
Cc1oc(-c2cccc(Br)c2)[n+]([O-])c1C,CID4087775,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1,CID2423054,,,,,,,,,,,,,,,0.0,,
O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCCCC1,CID1303358,,,,,,,,,,,,,,0.0,,,
COC(=O)C1=C(C)N=C2N=CNN2C1c1ccc(OCc2ccccc2)cc1,CID5767747,,,,0.0,,,0.0,0.0,,,,,,,,,
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCOCC1,CID3244399,,,,,,,,,,,,,,,,,0.0
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1,CID3244395,,0.0,,,,0.0,,,,,,,,,,0.0,
Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCOCC2)c2ccco2)cc1,CID3244397,,,,,,,,0.0,,,0.0,,,,,0.0,
CN1CC(=O)N=C1NC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,CID3244393,,,,,,,,0.0,,,0.0,,,,0.0,,
COc1ccc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC32)cc1,CID4884012,,,,,,,,,,,0.0,,,,,,
O=C(NNC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)C1CC1,CID3230758,,,,,,,,,,,,,,,0.0,,
Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C,CID652559,,0.0,,0.0,,,,,0.0,,,,,,,1.0,0.0
COc1ccccc1CNC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,CID1458226,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc(OC)c1OC,CID1318862,,,,,,,,,,,,,,0.0,,,
Cc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12,CID698347,,,,,,,,,,,,,,0.0,,,
Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12,CID5429720,,,0.0,,,,,,,,,,0.0,,,,
COc1cccc(CN2CCN(Cc3cccn3C)CC2)c1,CID4581744,,,,,,0.0,,,,,,,,,,,
O=C(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,CID2095836,,,,,,,,,,,,,,,0.0,,
O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1,CID2095831,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,,,
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,CID2095832,,,,,0.0,,0.0,,,,,,0.0,0.0,,,0.0
Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccs3)nc2n(C)c1=O,CID4379652,,,,,0.0,,,,0.0,,,,,,,0.0,
O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1,CID977032,,,,0.0,,,,0.0,,0.0,,,,,,,0.0
CCOC1OC(C(=O)NCc2ccccc2)=CC(c2csc3ccccc23)C1CCCO,CID16196991,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1C1CC1,CID4821996,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,CID974153,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,
Cc1ccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,CID890678,,,,,,,,,,,,,,0.0,,,
Cc1nn(-c2ccccc2)c2nc(-c3ccncc3)cc(C(=O)NCc3ccco3)c12,CID2123150,0.0,,,0.0,,0.0,0.0,,,0.0,,0.0,0.0,,0.0,,
CC1CCCCN1Cc1nc(=O)c2ccccc2[nH]1,CID3748322,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1,CID3749455,,,,,,,,,,,0.0,,,,,,
CC(C)(C)c1ccc(-c2nnc(SCCC#N)n2C2CCCC2)cc1,CID2621540,0.0,,,,0.0,,,,,,,,,,,0.0,
COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCc1ccco1)S2,CID2382395,,,0.0,,0.0,0.0,,,0.0,,0.0,,0.0,,,0.0,
Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)o1,CID3237579,,0.0,0.0,,,,,,,,,,,,,,0.0
Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1,CID3000139,,0.0,,,0.0,,,,,0.0,,,,,,,0.0
O=C(COC(=O)Cn1cnc2ccccc21)NCCC1=CCCCC1,CID3000133,,,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,
CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1,CID3000130,0.0,0.0,,,,,,0.0,,,0.0,,,,,,0.0
N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1,CID3767937,,,,,,,,,,0.0,,0.0,,,,,
Cc1nn(C)cc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2,CID4124487,,,,,,,,,,,,,,0.0,,,
Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1Cc1ccccc1,CID788158,,,,,,,,,,,,,0.0,,,,0.0
C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O,CID1281397,,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,0.0
Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccco1,CID1537221,,,,,0.0,0.0,,,,,,,,0.0,,,
CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC,CID3245876,0.0,0.0,,,,,,,,,,,0.0,,,,
CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccs1,CID3245877,0.0,,,,0.0,,,,,,,,0.0,,,,
CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O,CID3245871,0.0,,,,0.0,,,,,,,,,,,,
CC1(C)CC(NCc2ccc3c(c2)OCO3)CCO1,CID3149167,,,,,,,,,,0.0,,,,,,,
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21,CID2959350,,,,,,,,,,,,,,0.0,,,
CCC1=C/C(=C\NC2CCCCC2)C(=O)S1,CID5771274,,,,0.0,,0.0,,,,,,,,,,,
O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21,CID1904162,,,,,,,,,,,,,,0.0,0.0,,
Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1,CID975202,,,,,,,,,,,,,,,0.0,,
Cc1ccc2nc(N/N=C/c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1,CID2882204,,,,,,,,,,,,,,,0.0,,
O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1,CID749800,,,,,,,,,,0.0,,,,0.0,,,
Cc1cc2n(c1)CCn1c(C)ccc1-2,CID778626,,,,,,,,0.0,,,0.0,,0.0,0.0,,,
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1,CID989656,,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(SCC(=O)NN=C2CCN(C)CC2)cc1,CID3624171,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(C)oc2ccc(OC/C=C/c3ccccc3)cc12,CID1583828,,,,,,0.0,,,,,,,,,,,
COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCCC3,CID666655,,,,0.0,,0.0,,,,,,,0.0,,,,
Cc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1,CID1472910,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,CID2117883,,,,,0.0,,,,,,,,,,,,
O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1,CID3245257,0.0,,,,0.0,,0.0,0.0,,,,,,,,0.0,
O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)CC1,CID3245259,0.0,,,0.0,0.0,,,0.0,,,,,,,,,
O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2,CID2987492,,,,,,,,,,,,,,0.0,0.0,,
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CC1CCCC1,CID2464094,,,,,,,,,,,,0.0,,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1,CID3461857,,,,,,,,,,,,,,0.0,,,
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,CID2963306,,,,,,,,,,,,,0.0,,,,0.0
Cn1c(O)c(C(=O)Nc2ncccn2)c(=O)c2ccccc21,CID608628,,0.0,,,,,,0.0,0.0,,,,,,,,
CC(C)CNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O,CID3933450,,,,,,,,,,,,,,0.0,,,
COc1ccc2cc(OC)c(C(=O)N3CCOCC3)cc2c1,CID1115275,,,,,,,,,,,,,,0.0,,,
c1cn(CCCNc2ncnc3nc[nH]c23)cn1,CID4639586,,,0.0,1.0,,,,,,,,,,,,,
CC12CCC(C(=O)N3CCN(C(=O)C45CCC(C)(C(=O)O4)C5(C)C)CC3)(OC1=O)C2(C)C,CID2921454,,,,,,,,0.0,,,,,,,,,
Cc1[nH]n(-c2nc(=O)cc(-c3ccccc3F)[nH]2)c(=O)c1CCO,CID3740917,,,,,,,,,,,,,,0.0,,,
S=C(N/N=C/c1ccc2ncccc2c1)Nc1ccccc1,CID2356045,,,,,,,,,,,,,,0.0,,,
O=C(CCC(=O)NC1CCN(Cc2ccccc2)CC1)NCc1ccco1,CID647615,0.0,,,,,,0.0,0.0,0.0,,0.0,,,,,,0.0
Cc1cc(/C([O-])=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1,CID11834435,,,,,,0.0,,,,,,,,,,,
CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1,CID4263090,,,,,,,,,,,,,,,0.0,,
Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(F)cc1,CID3160914,,,,,,,,,,,,,,,0.0,,
Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N,CID663735,,0.0,,0.0,,,,,,,,,,,,0.0,
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1,CID663736,0.0,,,,,0.0,,0.0,,,,0.0,,,,,0.0
Cc1nc(C)c(C(=O)NNC(=O)c2ccc(Br)cc2)s1,CID2326678,,,,,,,,,,,,,,0.0,,,
O=C1C=CC(=C2NN=C(SCC(=O)c3ccccc3)N2Cc2ccco2)C=C1,CID5448126,,,,,,,,,,,,,,0.0,,,
O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1,CID3225182,,,,,,,,,,,0.0,,,,,,
S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)c(Cl)c1,CID713323,,,,,,,,,,,,,,,0.0,,
CC(=O)c1c(N)nc2n(c1=O)CCCCC2,CID661993,,0.0,,,,,,,,,,,,,,,
CC1(C)Cc2c(sc3nn[nH]c(=O)c23)CO1,CID661992,,,0.0,,,,,,,,,,0.0,,,0.0,
COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC,CID661995,0.0,,,0.0,,,,0.0,,0.0,,,,,0.0,,0.0
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCOCC1,CID5309807,,,0.0,,,,,,,,0.0,,,,,,
Cc1cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)no1,CID5309804,,,,0.0,,,,,,,,,,,0.0,,
O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,CID5309802,,,,0.0,,,,,,,,,,,,,0.0
Cc1nc2ccc(S(=O)(=O)NC(C(=O)NC3CCCC3)C(C)C)cc2s1,CID5309803,,,0.0,,,,,,,,0.0,0.0,,,,,
CC(=O)N1CCc2cc(C(=O)CN3CCN(C(=O)c4ccco4)CC3)ccc21,CID5309800,,,,,,,,0.0,,,,,,,,,
Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc32)C1,CID5309801,,,,,,,,,,,,,,,,0.0,
Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)N3CCCCCC3)c3ccccc3)ccc2n(C)c1=O,CID5309809,,,,0.0,,,,,,,,,0.0,,,,
O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1,CID752010,,,0.0,,,,,0.0,,,,,,,,,0.0
O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1,CID1282086,,,,,,,,,,0.0,,,,,,,
COc1cc(C)nc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)n1,CID1212198,,,,,,,,,,,,,,,,0.0,
Cn1cnnc1SCc1ccc(F)c2ccccc12,CID777683,,0.0,,,,,,,,,,0.0,,,,0.0,
O=C(O)c1cc(C(=O)C2CC2)c[nH]1,CID1482671,,,,,,,,,,,,,,,0.0,,
C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1,CID791685,,,,,,,,,,,,,,0.0,0.0,,
Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21,CID664244,,,,,,,0.0,,,,,,,,,,
CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1,CID664247,0.0,,0.0,,0.0,,,,,,,,,,,,
CCCc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1,CID664241,,,,,,,,,,,,,,,,,0.0
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccs2)no1,CID664243,,,0.0,,,,,,,,,,0.0,,,,
CC1(C)CC(=O)C(=CNc2ccccc2Sc2ccccc2)C(=O)C1,CID1341004,,,,,,,,,,,,0.0,,0.0,,,
O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1cccc2ccccc12,CID3220884,,,,,,0.0,,,,,,0.0,,,,,
Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1,CID1233123,,,,,,0.0,,,,,,,,,,,
CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C,CID2086975,0.0,,0.0,,0.0,,0.0,,,,,,,,,,0.0
CCOC(=O)CCc1c(C)nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O,CID649402,0.0,,,,,,0.0,0.0,0.0,,,,,,,,
Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,CID649400,0.0,,,,,,,,,,,,,,,,
O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc2c(c1)OCO2,CID3311615,,,,,,,,,,,,,0.0,,,,
Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,CID5390021,,,,,,,0.0,,,,,,,,,,
O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1,CID1491178,,,,,,,,,,,,,,0.0,,,
O=C1c2cccnc2C(O)N1Cc1ccco1,CID3239500,,0.0,,0.0,,,,0.0,,,,,0.0,,,,
CC(C(=O)NCCC1=CCCCC1)N1C(=O)c2ccccc2C1=O,CID3239503,,,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0
Cc1ccc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)cc1C,CID4448950,,,,,,,,,,,,,,,0.0,,
O=C1C=C(O)/C(=C/NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)C=C1[N+](=O)[O-],CID5723827,,,,,,,,,,,,,,0.0,,,
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1,CID2272356,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1,CID833286,,,,,,,,,,,,,,0.0,,,
CC/C(C)=C1\SC(N2CCN(C(C)=O)CC2)=NC1=O,CID659166,,0.0,,,,,,0.0,,0.0,,,,,,,
O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1,CID652281,,0.0,0.0,0.0,,,,,,,,,,,,,
Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCCc4ccccc43)nn12,CID1103644,,,,,,0.0,,,,,,,,,,,
c1ccc(-c2ccc(-c3ccccn3)nn2)nc1,CID659563,,,,,,,,,,,,,,,0.0,,0.0
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2856499,,,,,,,,,,,0.0,,,,,,
CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C\c4ccco4)c3=O)=NC12c1ccccc1,CID658616,,,0.0,,,,,,,,0.0,,,,,0.0,0.0
COC(=O)C1C2CCC(C(=O)OC)(CC2)C1C(=O)OC,CID658617,,,,,,,,0.0,,,,,,,,,
O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,CID2443446,,,,,,,,,,,,,,0.0,0.0,,
Cc1csc(=O)n1CC(=O)OCc1cccc2ccccc12,CID2560168,,,,,,,0.0,,,,,,,,,,0.0
O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1,CID2271650,,,,,,,,,,,,,,0.0,,,
Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12,CID735016,,,0.0,,,,,,,0.0,,0.0,,0.0,,,
O=C(Nc1nnc(C2CC2)s1)c1ccc(S(=O)(=O)c2ccccc2)cc1,CID2954001,,,,,,,,,0.0,,0.0,,,,,,
O=C(CCC(=O)c1cccs1)NC(c1ccccc1)c1ccccc1,CID2109997,,,,,,0.0,,,,,,,,,,,
Cc1c(NC(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C,CID2616112,0.0,,,,0.0,,,,,,,,0.0,,,,
O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,CID4839485,,,,,,,,,,,,,,0.0,,,
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)C1CC1)C(F)(F)F,CID2969428,0.0,,,,0.0,,,,,,,,,,,,0.0
COc1cc2c(cc1OC)C(C(=O)NCCN1CCOCC1)C1c3ccccc3CCN1C2=O,CID3238293,,,,,,,,0.0,,0.0,,,,,,,
O=C(NCc1ccncc1)c1ccc(Br)o1,CID871917,0.0,,,,,,,,0.0,,,,,,,0.0,
C=CCSc1nnc(NC(=O)CSc2nnc(C)s2)s1,CID2224568,,,,,0.0,,0.0,,,,,,,0.0,,,
COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,CID3197920,,,,,,,,,,,0.0,0.0,,,0.0,,
C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1,CID2276923,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1,CID2105342,,,,,,0.0,,,0.0,0.0,,,,,,,
CC(=O)c1c(N2CCCCC2)nc(=S)n(-c2ccccc2)c1C,CID873512,0.0,,0.0,,0.0,,,0.0,,0.0,,,0.0,,,,
CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCCc2ccccn2)cc1,CID2534167,,,,,,,,0.0,0.0,,,,,,,0.0,
O=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2,CID653530,,,0.0,,,0.0,,0.0,0.0,,,,0.0,,0.0,,0.0
Cc1cc(C)c(NC(=O)CCCN2CCN(C)CC2)c(C)c1,CID653533,,0.0,,,,,0.0,0.0,,,,,0.0,,,,
O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1,CID653536,,0.0,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,
N#CSc1ccc2oc(C3=NCCN3)cc2c1,CID6603748,,,,,,,,0.0,,,,,,,,,
COC(=O)C(C(=O)Nc1ccc(OC)cc1)C1CCCCCC1,CID2945254,,0.0,,,,,,,,,,,0.0,,,0.0,0.0
N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,CID948017,,0.0,0.0,1.0,,,,,,,,,,,,,0.0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)n1,CID5347823,,,,,,,,,,,,,,0.0,,,
CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,CID3238679,0.0,,,,0.0,,0.0,0.0,,,,,,,,,0.0
O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CC1,CID2102647,,,,,,,,,,,,,,0.0,,,
CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,CID2553943,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2,CID1186776,,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,
Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C,CID2895605,,,,,,,,,,,0.0,,,,,,
Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1,CID1345068,,,,,,0.0,,,,,,,,,0.0,,
CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,CID2115719,0.0,,,,,,,,,,,0.0,0.0,,,,
CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,CID2997888,,,,,,,,0.0,,,,,,,,0.0,
O=C1OC(N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21,CID5389515,,,,,,,,0.0,,,,,,,,,
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCc3ccc4c(c3)OCO4)C2=O)cc1OC,CID5389512,,,,,,,,,,,0.0,,,,,,
O=C(CSC1=NCCS1)N1CCCCCC1,CID2997880,,,0.0,,,0.0,0.0,,,,,,0.0,,,,
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12,CID2997882,,,,,0.0,,,,,,,0.0,0.0,,,,
O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)NC(=O)NC1CCCCC1,CID2997886,,,,,,,,0.0,,,,,0.0,,,0.0,0.0
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NC1CC1,CID2889494,,,,,,0.0,,,,,,,,,,,
CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21,CID646160,0.0,,,,,,0.0,,,,,,,,,,
CCOC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1,CID646163,0.0,,,,0.0,0.0,0.0,,,,0.0,,0.0,,,0.0,0.0
O=C(Nc1ccc2nccnc2c1)c1cnccn1,CID646169,,,,,,,,0.0,,,,0.0,0.0,,0.0,,
COC(=O)/C=C1/SC(N/N=C/c2ccc(N(C)C)cc2)=NC1=O,CID1604330,,,,,,,,,,,,,,,0.0,,
O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,CID1217267,,,,,,,,,,,0.0,,,,,,
O=C(NC(O)C(=O)c1cccs1)c1cccnc1,CID3242595,,,,0.0,,,,,,,,,,,0.0,,
O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,CID1300305,,,,,0.0,,,,0.0,,,,,,,,
O=C1C2C3C=CC(C2C(=O)N1C1CCCCC1)C1C(=O)N(C2CCCCC2)C(=O)C31,CID9551610,,,,,,0.0,,,,,,,,,,,
O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCC1,CID778353,,,,,,0.0,,,,,,,,0.0,,,
O=S(=O)(Nc1ccccn1)c1ccc(C2CCCCC2)cc1,CID778356,,,,,,,,,,0.0,,,0.0,0.0,,,
OC1C2CCCC1C1(O)CCCCC1C2,CID657538,,,,,,,,,,,,,,0.0,,,0.0
CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,CID3243392,,,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,
O=C(N/N=C/c1cccn1-c1ccccc1)c1ccncc1,CID597704,,,,,,,,,,,,,,,0.0,,
c1ccc2c(NC3=NCCCCS3)cccc2c1,CID820130,,,,,,,,,,,0.0,,,,,,
O=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1,CID659976,,,,,,0.0,0.0,,0.0,,,0.0,0.0,,,,
c1ccc2c(c1)CC1(CCCC1)n1nnnc1-2,CID659975,,,0.0,0.0,,0.0,,,,,,0.0,,,,,
O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1,CID869690,0.0,,,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,
COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1,CID2571427,,,,,0.0,,,,0.0,,,,0.0,0.0,0.0,,
CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,CID2970957,,,,0.0,,,,,,,,,,0.0,,,
O=C(NCCCn1ccnc1)c1csc2ccccc12,CID2970959,,0.0,,0.0,,,,,,,0.0,,0.0,,,0.0,
CCn1cc(C2=NC(c3ccccc3)CO2)c2ccccc21,CID3545528,0.0,,0.0,,,,,,,,,,0.0,,,,
O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,CID2480848,,,,,,,,,0.0,,,,,,,0.0,
O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1,CID2110833,0.0,,,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,,
CCOC(=O)CCc1c(C)nc(SCCCn2c(=O)[nH]c3ccccc32)c(C#N)c1C,CID2029829,,,,,,,,,0.0,,,,0.0,,,,
CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1,CID2111128,0.0,,,,,,0.0,,,,0.0,,,,,,0.0
Cc1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1C,CID6007064,,,,,,,,,,0.0,,,,,,,
Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(=O)NC1CCCCC1,CID2204080,,,,,,,,,0.0,,,,,,,,
O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1,CID3180819,,,,,,,,,,,0.0,,,,,,
O=C(COC(=O)c1ccccn1)Nc1ncc(C(F)(F)F)cc1Cl,CID2376998,,,,,,,,,,,,,,0.0,,,0.0
O=C(NCc1ccccn1)c1cnc2sccn2c1=O,CID3245721,,0.0,,,,,,,,,,,,,,0.0,
O=C(CSc1ncnc2ccccc12)N1CCN(c2ccccc2)CC1,CID3245724,0.0,0.0,0.0,,,,,0.0,,,,,,,,0.0,
c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,CID4416981,0.0,0.0,,,,,,0.0,,,,,,,,0.0,
O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1,CID1535139,,0.0,,0.0,,,0.0,,,,,,,,0.0,,
CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cc(C)on1,CID3985436,,,,0.0,0.0,,,,,,,,,,,,
COc1ccc(-n2c(C)cc(C(=O)CSc3nn4c(=O)c(C(C)(C)C)nnc4s3)c2C)cc1,CID2568754,,,,0.0,,0.0,,,,,0.0,,,,,0.0,0.0
O=C(CN1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1,CID5214839,0.0,,,,,0.0,,0.0,,,,,,,,,
O=C(COc1ccc(Cl)cc1)NNC(=O)C(=O)N1CCCCC1,CID2218320,,,,,,,,,,,,,,,0.0,,
Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1,CID2193499,,0.0,,0.0,,,0.0,,,,,,0.0,0.0,0.0,,0.0
O=C(Nc1cccc(Cl)c1)O/N=C/c1ccncc1,CID870255,,,,,,0.0,,,,,,,,,0.0,,
Cc1cc(C)n(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(C)o2)n1,CID16191525,,,,,,,,,,,,,,,0.0,,
Cc1noc(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl,CID5307818,0.0,,,,,0.0,,,,,,,0.0,,,,
CCOC(=O)N1CCN(C(=O)c2cc(C)no2)CC1,CID5307813,,,,,,,,,,,,,,0.0,0.0,,
COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C,CID5307812,,0.0,,,,,0.0,0.0,,,,,,,,,0.0
Nc1nc(SCC(=O)Nc2ccccc2-c2ccccc2)n[nH]1,CID2398938,,,,,,,,,,0.0,,,,,,,
COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1,CID645451,,0.0,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccco1,CID645452,0.0,,,,,,0.0,,,,0.0,,,,,,
O=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1,CID645455,,0.0,,0.0,,,,0.0,,,,0.0,,,,0.0,
O=C(COn1nnc2ccccc21)NCC1CCCCC1,CID2128755,,0.0,,0.0,,,0.0,,0.0,,,0.0,,0.0,,,
O=c1[nH]c2sc3c(c2c(=O)n1Cc1ccccc1)CCC3,CID657925,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,0.0,,,,,0.0
O=C(Cn1nnc2ccccc21)N1CCCCC1,CID863032,,,,,,,,,,,0.0,0.0,,,0.0,,
COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,CID2931403,,,,,,,,,,,,,,0.0,,,
Cc1ccc(C2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccncc2)cc1,CID5389988,,,,,,,,0.0,,,,0.0,0.0,,,,
CCOC(=O)C1=C(c2ccccc2)N=C2N=CNN2C1c1ccccn1,CID5389986,,,,0.0,,,,,,,,,,,0.0,,
COc1ccc(CNC(=O)C2=C/C(=C3/C=CC=CC3=O)NN2)cc1,CID5389985,,,,0.0,,,,,,,,0.0,,,,,
CC(C)N1CCN(Cc2cccc(-c3ccco3)c2)CC1CCO,CID16188251,,,,,,,,,,,,,,0.0,,,
O=C1C2C3CCC(C3NCc3ccccc3)C2C(=O)N1Cc1ccccc1,CID4609485,,,,,,0.0,,,,,,,,,,,
Cc1ccc(S(=O)(=O)N2CCN(C3CC4CCC3C4)CC2)cc1,CID2881652,,,,,,0.0,,,,,,,,,,,
CN(C)/C=C1\C(=O)NN=C1c1ccccc1,CID2818463,,,,,,,,,,,,,,0.0,,,
OCCC1CN(Cc2cccc(-n3cccn3)c2)CCN1Cc1ccccc1,CID16190658,,,,,,,,,,,,,,0.0,,,
Cc1c(C)[n+](=O)c(-c2cccs2)c(C)n1[O-],CID1600110,,,,,0.0,,0.0,,,,,,0.0,,,,0.0
CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,CID2354310,0.0,,0.0,0.0,,,,0.0,,,0.0,0.0,,,0.0,0.0,0.0
O=S1(=O)NC2CCCCCN2c2ccc(F)cc21,CID2999527,,0.0,,,,,,,,,0.0,,,,0.0,,
O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCOCC1,CID3675724,,,,,,,,,,,,,,,0.0,,
Cc1cnc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1,CID2355446,,0.0,,0.0,,,,,,,,,0.0,,,,
Cc1ccc(C)n1-c1cccc(NC(=O)c2ccccc2)c1,CID885459,,,,,,,,,,,,,,,0.0,,
CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2,CID2160470,,0.0,,,0.0,,,0.0,,,0.0,,,,,0.0,
COc1ccc2cc(/C=N/NC(=O)CSCc3ccc([N+](=O)[O-])cc3)c(Cl)nc2c1,CID4358178,,,,,,,,,,,,,,0.0,,,
CC1CCc2c(sc3nc(SCc4nc(-c5ccccc5)no4)n(C)c(=O)c23)C1,CID2972962,0.0,,,,,,0.0,,,0.0,0.0,,,,,,0.0
Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1,CID893626,,,,,,0.0,,,,,,,,,,,
Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1,CID666198,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,,0.0,0.0
Cc1ccc(NC(=O)NCCCc2ccccc2)cc1,CID2237279,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21,CID1478240,,,,,,0.0,,,,,,0.0,,0.0,,,
Cc1ccc(C(=O)N/C(=C\c2ccccc2F)c2nc(=S)[nH][nH]2)cc1,CID5337233,,,,,,,,,,,,,,,0.0,,
Cc1cc(C)c(S(=O)(=O)Nc2ccnc(-c3cccnc3)n2)c(C)c1,CID1477573,,,,,,,,,,,,,,,0.0,,
CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O,CID5731123,,,,,,0.0,,,,,,,,,,,
CC1=C/C(=N/NC(=O)c2ccccc2)C=CC1=O,CID15935061,,,,,,,,,,,,,,,0.0,,
c1ccc(-c2n[nH]c(C3COc4ccccc4O3)c2-c2nc3ccccc3[nH]2)cc1,CID5070343,,,,,,0.0,,,,,,,,,,,
O=C1/C(=C/Nc2cccc3nsnc23)C=Cc2ccccc21,CID5338522,,,,,,,,,,0.0,,,,,,,
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c1,CID3208473,,,,,,,,,,,,,,,0.0,,
Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1,CID891889,0.0,0.0,0.0,0.0,,,,,,,,,0.0,,,0.0,0.0
N#Cc1c(-c2ccccc2)[nH]c(N2CCCCCC2)nc1=O,CID891880,0.0,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,
Cc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C,CID2200376,,,,,,,,,,,,,,0.0,,,
COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)o1,CID2200375,,0.0,,0.0,,,0.0,,,,,,0.0,,,,0.0
O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1,CID2549123,0.0,0.0,0.0,0.0,,,,0.0,,,0.0,,,,0.0,,
COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCOCC2)cc1OC,CID1083665,,,,,,,,,,,,,,,0.0,,
c1ccc2c(c1)nc(N1CCOCC1)c1ccccc12,CID823944,,,,,,,,,,,,,,0.0,,,
O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,CID3242593,0.0,,,,,,,,,,,,,,,,0.0
O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,CID3239497,,,,,,,,,0.0,,,,,,,,
CCOc1c(Br)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC,CID7303054,,,,,,,,,,,0.0,,,,,,
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N1C(=O)c3ccccc3C21,CID2857099,,,,,,,,,,0.0,,,,,,,
CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1cccs1,CID3211999,,,,,,,,,,0.0,,,,,,,
CCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,CID3236946,,0.0,,,,,,,0.0,,,,0.0,,,,
CCc1nnc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)s1,CID3236947,,,,,,,,0.0,,,,,0.0,,,0.0,
CCOC(=O)c1c(N)ssc1=S,CID818567,,,,,,,0.0,,,,,,,,,,
O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12,CID3236940,0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,,
O=C1CC(c2ccco2)Sc2nc3ccccc3n21,CID2898060,,,0.0,,,,,0.0,,,,,0.0,,,,0.0
CC(=O)NC1C(=O)N=C(SCc2ccccc2)NC1=O,CID2900793,,,,,,,,,,,0.0,0.0,0.0,,,,
Cc1ccc2c(CC(=O)Nc3sccc3C(N)=O)coc2c1,CID2115913,,,,0.0,0.0,,,0.0,,,,,,0.0,,,
O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,CID2928951,,,,,,,,,0.0,,,,,,,,
COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1,CID3976160,,,,,,,,,,,,0.0,,,,,
Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,CID1245630,0.0,,,,0.0,,0.0,,,,,,,,,,
O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1,CID647982,,,,,,,,,,,,,,,,,0.0
O=C(c1csc2ccccc12)N1CCCCCC1,CID1245639,,0.0,,,0.0,,0.0,,,,,,,,,,
COc1ccc(C2=C(N)c3ccccc3C2=O)cc1,CID389549,,,0.0,0.0,,,0.0,,,,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C,CID2104363,0.0,,,0.0,0.0,,,,,,,,0.0,,,0.0,0.0
O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1,CID2115268,,,,,,,0.0,,0.0,,,,,,,0.0,0.0
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1,CID11836343,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)c1ccco1,CID2955880,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,,,,0.0,0.0
COc1cc2nc(SCc3ccc(F)cc3)n(Cc3cccs3)c(=N)c2cc1OC,CID1482738,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccccn1)c1cc(C(=O)C2CCCCC2)c[nH]1,CID1482732,,,,,,,,,,,,0.0,,,,,
CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,CID2998445,,0.0,,0.0,,0.0,,0.0,,,,,0.0,,,,
CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1,CID2998447,,,0.0,,0.0,,,,0.0,,,,,,,,
CC12COC3(C(=O)N4CCN(c5ccccn5)CC4)CC1CCC32C,CID2998446,,,,,,,0.0,,,,,,,,,,
CC1=CC(=O)/C(=C/NNc2ccccc2Cl)C(=O)O1,CID5908470,,,,,,0.0,,,,,,,,,,,
O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,CID2998449,,,0.0,,,0.0,,,,,0.0,,,,,,
O=C(NCc1ccc2c(c1)OCO2)C1COc2ccccc2O1,CID2811292,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,CID1105149,,,0.0,,,,,0.0,,0.0,0.0,,,,,0.0,
Cc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1,CID2139894,,,,,,,,,,,,,,0.0,,,
Nc1nnn(Cc2ccccc2)n1,CID562401,,0.0,,,,,,,,,,0.0,,,,,
O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,CID2971274,,,0.0,,,,0.0,,,,,,,,,,
Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C,CID2231259,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,CID3533508,,,,,,,,,,,,,,0.0,,,
Cc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cl,CID3243444,,,,,,,,,,,,,,,,0.0,0.0
S=c1sc(SCCOc2ccccc2)nn1-c1ccccc1,CID2525732,,,,,,,,,,,,,,0.0,0.0,,
CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,CID3243443,0.0,,,,0.0,0.0,,,,,,,,,0.0,,
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-],CID2999719,,,,,,,,,0.0,,,,0.0,0.0,,,
Cc1nn2cc(-c3ccc(-c4ccccc4)cc3)nc2s1,CID2999713,,,,,,0.0,,,,,0.0,,0.0,,,,
O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1,CID647502,0.0,,,,,,0.0,,0.0,,,0.0,0.0,,,0.0,
Cc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,CID542833,,,,,,,,,,,,0.0,,,,,
O=C(CNc1ccccc1)NN=C1CCCC1,CID5219166,,,,,,,,,,,,,,,0.0,,
O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccccn1,CID1240719,,,,,,,,,,,,,,0.0,,,
CCOC(=O)N1CCC(NC(=O)CCC(=O)c2ccccc2)CC1,CID3243449,,,,,,,,,0.0,,,,0.0,,,,
O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccco1,CID7218010,,,,,,,,,,,,,,0.0,0.0,,
O=C(CSC1=NN/C(=C2/C=Nc3ccccc32)N1CC1CCCO1)Nc1ccc2c(c1)OCCO2,CID5859318,,,,,,,,,,,,0.0,,,,,
Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1,CID2203667,,,,,,,,,0.0,0.0,,,,,,,
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1,CID2330660,,,0.0,,0.0,,0.0,,,,0.0,,,,,,
O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1,CID2414563,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC,CID12005399,,,,,,,,,,,,,,0.0,,,
Cc1nc2nc(COc3ccccc3)nn2c(C)c1Cl,CID935042,0.0,,,,,,,,,,,,,,,0.0,0.0
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCCO3,CID651216,,,0.0,,,,,0.0,,,0.0,,,,,0.0,0.0
C1CCC(n2nnnc2CN2CCCC2)CC1,CID651214,0.0,,0.0,0.0,,0.0,,,,,,0.0,,,,,
Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1,CID2276063,,,,,,0.0,,,,,,,,,,,
O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,CID651219,0.0,0.0,,0.0,,,0.0,,,,0.0,,,,,,
CCCCN(C(=O)/C=C/c1ccc(OCC(C)C)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,CID6216470,,,,,,,,,,,,,,,0.0,,
c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1,CID976109,0.0,,,0.0,,,0.0,,,,,,,,0.0,,
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1,CID3423,,,,,,,,0.0,,,,,,,,,
O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCCC1,CID5062886,,,,,,,,,,,,,,,0.0,,
Cc1nn(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,CID2941676,,,,,,,,,0.0,,0.0,,,,,,
CC1=C(C(=O)OCCc2ccccc2)C(c2cccc(Cl)c2)CC(=O)N1,CID3919738,,,,,,0.0,,,,,,,,,,,
Cc1nc2ccccc2nc(C)c1=NOCc1ccc(C#N)cc1,CID672029,,,,,,,,,,,,,,0.0,0.0,,
CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12,CID3404071,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)c(C)o1,CID2112147,0.0,,,,,,0.0,,0.0,,,0.0,,,,,
O=C(NNC(=S)Nc1ccccc1)c1ccncc1,CID667830,,,,,,,,,,,,0.0,,,,,
COc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1,CID5345589,,,,,,0.0,,,,,,,,,,,
CC(=O)c1c(C)nc(C)nc1NC(=O)Cc1ccccc1,CID873978,,0.0,,,,,,,0.0,,0.0,,0.0,0.0,,,
O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID1355930,,,,,0.0,,,,,,,,,,,,
Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(/N=C/N(C)C)n1,CID3560125,,,,,,,,,,,,,,,0.0,,
Cc1csc2nc(CSc3ccc(Cl)cc3)cn12,CID658793,,,0.0,,,,,,,,,,,0.0,0.0,,
COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC,CID658794,0.0,,,,0.0,,,,,,,,,,,,
COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1,CID2416543,,,,,0.0,,0.0,0.0,,,,,,,0.0,0.0,0.0
Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C2CCCCC2)cc1,CID747868,,,,,,,,,,,,,,,0.0,,
Cc1nc2sc(C(c3cccs3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1,CID5081571,,0.0,,,0.0,,,,,,,,,,,,
O=C(Nc1ccc([N+](=O)[O-])cn1)C(c1ccccc1)c1ccccc1,CID2867447,,,,,,0.0,,,,,,,,,,,
CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12,CID566894,,,,,,,,0.0,,,,0.0,0.0,,,0.0,0.0
CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1,CID2228068,,,,0.0,,,0.0,,0.0,,,,,,,,
Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1,CID2103410,0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2,CID5307787,,,0.0,,,,,0.0,,0.0,,,,,,,
Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCCCC1C,CID5307786,,,,,,,,,,,0.0,,,,,,
Cn1c(=O)cc(OCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21,CID5307784,0.0,,,,,,,,,,,,,,,,0.0
N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1,CID2998839,,0.0,0.0,,,,,,,,,,,,,,
CC(C)NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1,CID5307780,,,,,,,,0.0,,,,,,,,0.0,
COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C,CID2998836,0.0,,,0.0,,,0.0,0.0,0.0,,,0.0,,,,,
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CCCc3ccccc32)n(C)c1=O,CID2998837,,,,,,,0.0,,,,,,,,,,
CCc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1,CID2998830,,,,,,,,,,,,,0.0,0.0,,,
O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12,CID972178,,,,,,,,,,,,,,0.0,0.0,,
COc1ccc(-c2nnn(CCc3nn[nH]n3)n2)cc1OC,CID654549,,,,,0.0,,0.0,,,,,,,,,,
O=C(CC1CC2CCC1C2)NCc1cccs1,CID654544,,,,,0.0,,,,,,,,,,,,
O=C(COC(=O)C1CCCO1)Nc1cccc(C(F)(F)F)c1,CID654545,,,,,,,,,0.0,,,,,,,,
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,CID654547,0.0,,,0.0,,,,,,,,,,,0.0,0.0,0.0
Cc1sc2c(=O)n3c(nc2c1C(=O)NC1CCCCC1)CCCCC3,CID1893736,,,,,,0.0,,,,,0.0,0.0,,,,,
O=C(O)c1cc2c([nH]c1=O)CCCC2,CID647149,,,0.0,,,,0.0,,,,,,,,,,
O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccs2)CC1,CID1148001,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(C#N)c2ccccc2)n2ncnc2n1,CID655808,,,0.0,,,,,,,,,0.0,,,,,
O=C1CCC(=O)N1CCc1c[nH]c2ccccc12,CID788580,,,,,,,,,,0.0,,0.0,,,,,
COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,CID3191831,,,,,,,,,,,0.0,,,,,,
COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC,CID616267,,0.0,,,,,,0.0,,,,,,,,,
Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1,CID787858,,,,,,,,,,,,0.0,,,,,
COc1ccc(-c2cc(C(=O)NCc3ccccc3)c3ccccc3n2)cc1,CID1038224,,,,,,0.0,,,,,,,,,,,
CCCC1C(c2ccc(OC)cc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,CID539592,,,,,,,,,,,,,,0.0,,,
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc(-c2ccncc2)o1,CID2333827,,,0.0,,,0.0,0.0,,,,,,,,,0.0,
COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,CID2441168,,,,,,,,,,,,,,0.0,,,
COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CCCCC2)ccc1-n1cnnn1,CID653092,0.0,,,,,,,,,,,,,,,,
Cc1ccc(S(=O)(=O)Cc2csc(N)n2)cc1,CID653276,,,0.0,,0.0,0.0,,,,0.0,,,,,,,
N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1,CID653275,0.0,,0.0,,,,,,,,,,,,,0.0,
O=C(Cc1cccs1)NCc1cn2ccccc2n1,CID5310268,,,0.0,0.0,,,,,,,,,,,,,
COc1ccc(CCNc2cc(=O)nc(N)[nH]2)cc1,CID1532134,,0.0,,,,,0.0,,,,0.0,,0.0,,,0.0,
Nc1nc(=O)cc(N2CCOCC2)[nH]1,CID1532135,,,,,,,,,,,,0.0,,,,,
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CCCC1,CID2890840,,,,,,0.0,,,,,,,,,,,
COc1cc(-c2nnc(COC(=O)CSc3cc(C)c4ccccc4n3)o2)cc(OC)c1OC,CID2123972,,,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,
O=C(O)C1C2C=CC3(CN(Cc4ccccn4)C(=O)C13)O2,CID653279,,,,,,,,,,,,,,,,,0.0
O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,CID2110155,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCCOC)c2=O)CCCCC4)cc1,CID2134264,,,,,,,,,,,,,,,0.0,,
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\c1nccs1,CID5310267,,,,0.0,,0.0,,,,,,,,,,,
CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,CID16194196,,,,,,,,,,,,,,0.0,,,
Cc1ccc2ccccc2c1COC(=O)c1nonc1N,CID776029,,0.0,,0.0,,,,,0.0,,,0.0,,,,,
COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)N5CCCCC5)CC4)cc(C)nc23)cc1OC,CID5308914,0.0,,0.0,,,,,,,,,,,,,,
COc1ccc(CCNC(=O)CN2CCOc3ccccc32)cc1OC,CID5308092,,0.0,,,,,,,,,0.0,,0.0,,,,
O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCCCC1,CID3245683,,,,,0.0,,,,0.0,,,,,,,,
CCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N=C2S1,CID5349132,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2,CID3245687,0.0,0.0,,,0.0,,0.0,,,,0.0,,0.0,,,0.0,
CCOC(=O)c1[nH]c(C)c(C(=O)NCCCN2CCOCC2)c1C,CID3245686,,,0.0,0.0,,,,,,,,,,,0.0,,
Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1,CID2585702,,0.0,,,,,,,1.0,,,,0.0,,,,
Cc1ccc(S(=O)(=O)N2CCCOC2)cc1,CID959536,,,,,,,,,0.0,,,,,,,,
CC(NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O)C12CC3CC(CC(C3)C1)C2,CID4133029,,,,,,,,,,,,,,,0.0,,
CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1,CID2188965,,,0.0,,,,,,,,,,0.0,,,,
Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,CID1015220,,,,,,,,,,,,,,0.0,,,
CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C,CID2420082,,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,0.0,
O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,CID3244003,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,,,,
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,CID2484012,,,,,,,,,,0.0,,,,,,,
COc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1,CID2542233,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2,CID2368615,,,,,,,,,,,,,,,0.0,,
CC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CCN1CCc2ccccc21,CID3190320,,,,,,,,,,,,,,,0.0,,
COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1,CID5137508,,,,,,0.0,,,,,,,,,,,
CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O,CID3240106,,0.0,0.0,,,,,0.0,,,,,,,,0.0,
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1,CID1276097,,,,,,,,,,,,,,0.0,,,
O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,CID2999949,0.0,,,,,,,,,,,,,,,,
Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N,CID2999948,0.0,,,,,,0.0,,,,,,0.0,,,,
COc1cc2c(cc1OC)C(C(=O)NCc1cccnc1)C(c1cccnc1)N(C)C2=O,CID3236354,,,0.0,,,,0.0,,,,,,,,0.0,,
O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1,CID1016754,,,,,,,,,,,,0.0,,,,,
O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc2ccccc2o1,CID1016752,,,,,,,,,,,,,,0.0,0.0,,
NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,CID2930251,0.0,,,,,,,,,,0.0,,,,,,
Cc1cccc(N2C(=O)CC(N3CCN(C(=O)c4ccccc4)CC3)C2=O)c1,CID2833543,0.0,,,,,,0.0,0.0,,,,0.0,0.0,,,,
O=C(Nc1ccc2nc(-c3ccc4nc[nH]c4c3)[nH]c2c1)c1cccs1,CID1084673,,,,,,,,,,0.0,,,,,,,
Cc1cc(C(=O)Nc2ccccn2)cs1,CID1245389,,0.0,,,0.0,,,,,,,,0.0,,0.0,,0.0
O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1,CID3235819,0.0,,,,,,,,,,,,0.0,,,0.0,0.0
Cn1nnc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc21,CID894053,,,,0.0,,,,,,,,,,,,,
O=C1c2cccnc2C(=O)N1C1CCCCC1,CID3235817,,,0.0,,,0.0,,,,,,,,,,,
CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21)c1cccc(C)c1,CID3235815,,,,,,,,,,0.0,,,,,,0.0,
CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1,CID1481599,,,,,,,,,,,,0.0,,,0.0,,
C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,CID3235811,,,,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,,0.0,
O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1,CID2982527,,,,,,,0.0,,,0.0,0.0,0.0,0.0,,,,0.0
COc1ccc(/C=N/NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1,CID2768718,,,,,,,,,,,,,,,0.0,,
CCOC(=O)c1ncn2c1C(=O)OC2(C)C,CID565110,,,,,,,,0.0,,,,,0.0,,,,
O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,CID969735,,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,,0.0,,0.0,0.0
COc1ccccc1N1CCN(C(c2ccccn2)c2nnnn2C2CCCCC2)CC1,CID3229149,,,,,,,,,0.0,0.0,,,,,,,
COc1ccc(N2C(=O)CCC(C(C)=O)=C2C)cc1,CID787442,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,
N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N,CID750947,,0.0,,0.0,,,,,,,,,0.0,,,,
O=C(COC(=O)C1COc2ccccc2O1)Nc1ccc2c(c1)CCC2,CID2998473,,,,,,,0.0,0.0,,,,,,0.0,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCCC1,CID2265921,,,,,,0.0,,,,,,,,,,,
COc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1,CID988963,,,,,,,,,,,,,,,0.0,,
O=c1c2c3c(sc2nc2n1CCCCC2)CCC3,CID621392,,,,,,,,,,,,0.0,,,0.0,,
Cc1cc(C)n(C(=O)CNC(=O)c2cccs2)n1,CID658972,,0.0,,,,,,,,,,0.0,,,,,
CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C(=O)O)cc1,CID1858188,,,,,,,,,,,,,,0.0,,,
Cc1ccc(S(=O)(=O)c2ccc(Oc3cccc(C)c3)cc2)cc1,CID786799,,,,,,,,,,,,,,0.0,,,
CN1C(=O)CS(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc21,CID5308175,,,,,,,,0.0,,,,,,0.0,0.0,,
O=C(Nn1cnnc1)C(c1ccccc1)c1ccccc1,CID660644,,0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,
CCCC12CN3CN(C1)CC(CCC)(C3)C2O,CID660640,,,,,,,,0.0,,0.0,,,,,,,
COCCN1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O,CID2228362,,,,,,,,0.0,,,,0.0,,,,,
COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1,CID648702,,,,,,,,,,0.0,,,,,,,
c1ccc(Cc2cc(-c3ccccc3)on2)cc1,CID849566,,,,,,,,,0.0,,0.0,,,,,,
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ncn(Cc3ccccc3)n2)cc1,CID1193297,0.0,,0.0,,,0.0,,,,,,,,,,,
O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1,CID1105437,,,,,,,,,,,,,,0.0,,,
O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,CID3239375,,,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0
CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1,CID3239371,,,,,0.0,,,,,,0.0,,0.0,,,,
O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2327941,,,,,,,,,0.0,0.0,0.0,,0.0,,,,
O=C(CCCC(=O)N1CCc2ccccc21)N1CCc2ccccc21,CID743014,,0.0,,,0.0,,0.0,0.0,,,,,,,,,0.0
Cc1cc2c(OCC(O)CNC3CCCCC3)cccc2[nH]1,CID3614640,,,,,,,,,,,,,,,0.0,,
NS(=O)(=O)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1,CID5310764,0.0,,0.0,,,,,0.0,,,,,,,,,
O=C1Nc2ccccc2/C1=C/Nc1ccc2c(c1)OCO2,CID5310766,0.0,,0.0,,,,,0.0,,,,,,,,,
Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1,CID2901742,,,,,,,0.0,0.0,,,,0.0,,,,0.0,
O=C(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1,CID1632089,,,,,,0.0,,,,,,,,,,,
Cc1ccccc1C(=O)NC1=NC2=NC(=O)CC(c3ccccc3)N2N1,CID5880634,,,,,,,,,,,,,,0.0,,,
COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,CID2945777,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,,0.0,0.0
Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C,CID662642,,,0.0,,,,,,,,0.0,,,,,,
Cc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1,CID2899493,,,,,,,,,,,,,,0.0,,,
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1,CID662649,,,,0.0,,,,0.0,,,,,0.0,,,0.0,0.0
C1=C(CCNc2nnnn2-c2ccccc2)CCCC1,CID2547390,0.0,,0.0,,,,,,,,,,,,,,
Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1,CID2672602,,,,,,,,,,,,,,0.0,,,
COc1ccc2nc(SCc3nc(N)nc(Nc4ccccc4)n3)[nH]c2c1,CID1329541,,,,,,,,,,,,,,,,0.0,
Cc1cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)no1,CID2098304,,,,0.0,,0.0,,0.0,0.0,,,,,,0.0,,
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(C)ccc34)C2=O)cc1OC,CID6512362,,,,,,,,,,,,,,,0.0,,
CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc3ccccc3c2)n1,CID4365102,,,,,,,,,,,,0.0,,,,,
O=C1/C(=C\NCCCN2CCOCC2)c2ccccc2C(=O)N1Cc1ccccc1,CID5681971,,0.0,,,,,,0.0,,,,,,,,,
NS(=O)(=O)c1ccc(CNC(=O)NC2(c3ccccc3)CC2)cc1,CID729481,,,,,0.0,,,,,,0.0,,,,,,0.0
N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1,CID757689,,,0.0,,,,,,0.0,,,,,,,,
O=C(OC1CCCCC1=O)c1cc(=O)c2ccccc2o1,CID2998016,,,,,,,,,0.0,,,,,,,,
Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1,CID6402472,,,,,,0.0,,,,,,,,,,,
O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccco1,CID1864340,,,,,,,,,,,,,,0.0,,,
Cn1nnnc1SCC(=O)Nc1ccccc1N1CCCCC1,CID652811,,0.0,,,0.0,,0.0,,,,0.0,,,,,,
O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID652815,,,,,0.0,,,,,,,,,,,0.0,
O=C(OC(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1,CID652816,,,,0.0,,,,0.0,,,,,,,,,
Cc1ccc(-c2nnc(CSc3nncn3N)o2)cc1,CID652818,,0.0,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,0.0,
O=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)Nc1ccccc1-n1cccc1,CID652819,0.0,,,0.0,0.0,,,,,,0.0,0.0,0.0,,,,
CC(=O)N1CCN(Cc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)CC1,CID1242044,,0.0,,,,,,0.0,,,,,0.0,0.0,,,
O=c1cc(O)oc2c1c(=O)n1c3c(cccc23)CCC1,CID720508,,,0.0,,,,,,,0.0,,,,,,,
Brc1ccc2nc(CSc3ncn[nH]3)cn2c1,CID2999364,0.0,,,,,,,,0.0,,0.0,,,,,0.0,0.0
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCc2ccccc2)n1,CID1300179,,,,,,0.0,,,,,0.0,0.0,,,,,
O=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1,CID1288695,,,,,,,,,,,,,,,0.0,,
COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F,CID3236054,0.0,,,,0.0,,,,,0.0,,,,,,,
Cc1cc(C)cc(N2CC34C=CC(O3)C(C(=O)OCC(=O)NCc3ccco3)C4C2=O)c1,CID651940,,,,,,,,,,,,0.0,,,,,
COc1ccc(CNC(=O)CSc2nnc(-c3cccnc3)n2N)cc1,CID2514297,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2nnnc2-c2cccnc2)cc1,CID649801,,0.0,0.0,,,,,0.0,,,,,0.0,,,,
O=C(CSc1cccc[n+]1[O-])NCC1CCCCC1,CID2413911,,,,,,,,,,,,,,,0.0,,
CCC(c1nnc(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)o1)N(C)C,CID2998361,,,,,,,0.0,,,,,,,,,,
O=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1,CID3145410,0.0,,,0.0,,,0.0,,,,,,,,,,
Cc1c(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,CID2998366,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,,,,,,0.0
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,CID2998368,,,,,0.0,,,,,,,,0.0,,,,
O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,CID2524943,,,,,,,,,,,,,,0.0,0.0,,
O=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1,CID4154281,,,,,,,,,,,,,,0.0,,,
CCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1,CID1021608,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,,,0.0
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2nc3ccccc3n2CC1,CID1326313,,,,,,,,,,,,,,,0.0,,
N#Cc1nc(Cc2ccccc2)oc1NCCN1CCOCC1,CID664081,,,,,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,
CCN(CCCNC(=O)C1CCC(=O)N1C1CCCC1)c1cccc(C)c1,CID3236053,,0.0,,,0.0,,,0.0,,,0.0,,,,,,0.0
O=C1CC(=O)N(c2ccc3c(c2)OCO3)C(=O)N1,CID2275254,,,,,,,,,,,,,,0.0,,,
CC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,CID2917099,,,,,,,,,0.0,,,,,,,,
CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O,CID2480836,0.0,,0.0,,,,0.0,,,0.0,,,,,,,0.0
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCO2,CID2110391,,,,0.0,,0.0,,,,,,,,,,,
COc1ccccc1/C=N/NC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1,CID9549742,,,,,,,,,,,0.0,,,,,,
Nc1nonc1C(=O)NCCNCc1ccccc1,CID3157955,,,,,,,,,,,,0.0,,,,,
O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1,CID4333778,,,,,,,,,,,,,,0.0,,,
Cc1n[nH]c(N2CCN(c3ccccc3)CC2)nc1=O,CID734745,0.0,,,0.0,,,0.0,,,,,,,,0.0,,0.0
O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,CID2255011,,0.0,,,,,,0.0,,,,,0.0,,,,
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NC2CCCCC2)C1=O,CID2255012,,,,,,,,,0.0,,,,,,,,
CCOC(=O)c1cnn(-c2nc(-c3ccccc3)nc3c2COC(C)(C)C3)c1N,CID665359,,,,,,0.0,,,,,0.0,,,,,,
CC1(C)Cc2c(sc3nc(NCCN4CCOCC4)n4ncnc4c23)CO1,CID665351,,0.0,,0.0,,,,,,0.0,,,,,,,
CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1,CID1049256,,,,,,,,,,,,0.0,,,,,
CC1=NC2(CCCc3c2no[n+]3[O-])N(O)C1(C)C,CID2850847,,0.0,0.0,,,,,,,,,,0.0,,,,
OC1(c2ccc(F)cc2)CC2CCC(C1)N2Cc1nnnn1C1CCCC1,CID648776,,,0.0,0.0,,,0.0,,,,,,0.0,,,,
Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1,CID3586649,0.0,,0.0,,,,,,,,,,,,,,
O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1,CID3586645,,,,,,0.0,,,,,,,,,,,
CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,CID843834,,,,,,0.0,,,,,,,,,,,
Nc1nonc1N1CCCCC1,CID653935,,0.0,,0.0,,,,,0.0,,,0.0,0.0,0.0,0.0,,0.0
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1,CID653936,,,,,0.0,,,,,,,,,,,,
Oc1cc(Cc2ccccc2)cnc1CN1CCCCC1,CID744728,,,,,,,,,,,,0.0,0.0,,,,
CCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1,CID3197516,,,,,,0.0,,,,,,0.0,,,,,
O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,CID3243927,,,,,0.0,0.0,,,,,,,,,,,
O=C(Nc1cccnc1)c1cc(-c2cccs2)on1,CID3243923,0.0,0.0,,,0.0,,,0.0,,,,,0.0,0.0,0.0,,
CC(=O)c1c(N2CCCCC2)nc(=O)n(-c2ccccc2)c1C,CID3243928,,,,,,,,,,,0.0,,,,,,
COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1,CID2669729,,,,,,,,,,,,,,,0.0,,
S=C1NCC(CC2CCCCC2)N1CC1CCCCC1,CID16197199,,,,,,,,,,,,,,0.0,,,
CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC,CID1296868,,,,,,,,,,,,,,0.0,,,
COc1cccc(C2(O)CCN(C(=O)C3CC3)CC2)c1,CID649029,,,,,,,0.0,0.0,,,,,,,,,
O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,CID1272957,,,,,,,,,,,,,,,0.0,,
O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccnc1,CID1208213,0.0,,,,,0.0,,,,,,0.0,,,,,
Cc1ccc(-n2c(=O)[nH]c3ncccc3c2=O)cc1,CID848491,,,,,,,,,,,,,,,0.0,,
CC1CCN(C2(O)C(=O)Nc3ccc(Br)cc32)CC1,CID2895217,,,,,,,,,,,,,,0.0,,,
Cc1ccc(OC(=O)c2ccc3snnc3c2)cc1,CID1072946,,,,,,,,,,,,0.0,,,0.0,,
Cc1nn(Cc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Cl,CID3660066,,,,,,0.0,,,,,,,,0.0,,,
O=C(CCn1nnc(-c2cccs2)n1)NCc1ccccc1Cl,CID655576,0.0,0.0,,0.0,0.0,,,,,,,0.0,,,,,
Cc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,CID3218176,,,,,,0.0,,,,,,,,,,,
O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,CID772165,,,,,,,,,,,,,0.0,,,,
C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O,CID3237611,,,0.0,,,,,,,,0.0,,0.0,,,0.0,
Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CCC2,CID3237617,,,,,,0.0,,,,0.0,,,,,,,0.0
CC1=C(C(=O)OC2CCCCC2)C(c2ccco2)N2NC=NC2=N1,CID5308308,0.0,,,0.0,,,,,,,,,,,,0.0,
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,CID5308304,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(-c2nc3ccccc3c3nc(C)nn23)n1,CID5308301,,0.0,,,,,,,,0.0,,,,,,,
O=C1C=CC(=C2NN=C(SC3CCOC3=O)O2)C=C1,CID6094623,,,,,,,,,,,,0.0,,,,,
CCc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)s1,CID1465904,,,,,,0.0,,,,,,0.0,,,,,
O=C(CSc1nc(C2CCCCC2)nc2ccccc12)N1CCCC1,CID1465907,,,,,,,,,,,,,,0.0,,,
CSC1=N/C(=C2/C=CC=CC2=O)N/C(=C2/C=CC=CC2=O)N1,CID11968057,,0.0,,,,,,,,,,,,,,,
CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cc(C)[nH]n2)c1C,CID3235780,,,0.0,,,,,,,,,0.0,,,,,
CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2,CID3235789,,,0.0,,,,0.0,,,,,0.0,,,,0.0,
COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC2)c(OC)c1,CID3235788,0.0,,,,0.0,,0.0,0.0,0.0,,,,,,,,
O=S(=O)(CCc1nc2ccccc2o1)c1ccc2ccccc2c1,CID773549,,,,,,,,,0.0,0.0,,,,0.0,0.0,,
CC(=O)c1c(C)oc2c1cc(OC(=O)c1ccco1)c1ccccc12,CID776583,,,,,,0.0,,,,,,,,,,,
O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)ccc2N1,CID5307460,,,0.0,0.0,,,,0.0,,,,,,,,,
CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1,CID5307467,0.0,,0.0,,,0.0,0.0,,,,,,,,,,
Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C,CID5307465,,,,,,,0.0,0.0,,,,,,,,,
O=C1NC(=O)/C(=C\c2ccc(OCc3cnc(Cl)s3)cc2)S1,CID1490878,,,,,,,,,,,,,,0.0,,,
COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc[nH]3)C2=O)cc1,CID5343419,,,,,,0.0,,,,,,,,,,,
COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,CID2963620,,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,
O=C(NC1=NCCS1)Nc1ccccc1,CID773295,,,0.0,0.0,,,,,,,,,,,,,0.0
CC(=O)C1=C(C)/C(=C2/CSC(NCc3ccccc3)=NN2)N=C1C,CID6094085,,,,,,,,,,,,,,,0.0,,
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C1CCCCC1,CID2603096,,,,,,0.0,,,,,,,,,,,
COc1ccccc1N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1,CID5309077,0.0,,,,,,,0.0,,,,,,,,,
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(C3CCCCC3)CC2)C1,CID5309076,,,,,,,,,,0.0,,,,,,0.0,
CCOC(=O)N1CCC(NC(=O)c2cnn3ccccc23)CC1,CID5309075,,0.0,,,,,,0.0,,0.0,,0.0,,,,,
CCc1ccc(OCC(=O)NC2=C/C(=C3/Nc4ccccc4S3)C(=O)C=C2)cc1,CID5346398,,,,,,0.0,,,,,,,,,,,
Cc1cc(C(=O)N/N=C/c2c(C)n(C)c3ccccc23)n[nH]1,CID776328,,,,,,,,,,,,,,,0.0,,
CCCc1oc2c(c(=O)c1CC)C(=O)CC(C)(C)C2,CID759610,,,0.0,,,,,0.0,0.0,0.0,0.0,,,0.0,,0.0,
O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1,CID5759007,,,,,,,,,,,,,,,0.0,,
NS(=O)(=O)c1ccc(CCNC2CC(=O)N(Cc3ccccc3)C2=O)cc1,CID2961832,,0.0,,,0.0,,,0.0,,0.0,,,,,,0.0,
COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC,CID1280377,,,,,,,,,,,,0.0,,,,,
CCCCC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,CID2223406,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1,CID2970699,,,,,,,,,,,,,,,,0.0,0.0
COc1cc(OC)cc(C(=O)NC(C(=O)NC23CC4CC(CC(C4)C2)C3)C(C)C)c1,CID7817335,,,,,,,,,,,,0.0,,,,,
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc2c(c1)OCO2,CID1090648,,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,,0.0
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,CID1789310,,,,,,,,,,,,,,0.0,,,
COc1cc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1,CID3421534,,,,,,,,,,,,,,,0.0,,
Cc1cccc(C)c1NC(=O)C1(NC(=O)c2cnccn2)CCCCC1,CID5042204,,,,,,0.0,0.0,,,,,,,,,,
O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1,CID2980232,,0.0,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,,,,0.0
Cn1cc(CN2CCN(c3ccc(Cl)cn3)CC2)c(-c2ccccc2F)n1,CID16189151,,,,,,,,,,,,,,,0.0,,
O=C(CSCc1ccco1)NC1CCCC1,CID2375381,,,,,,,,,,,,,,,0.0,,
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(N)n1,CID656067,,0.0,,,0.0,,0.0,,0.0,0.0,,,0.0,,,,
CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N,CID656063,,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,,
Cc1cc(NC(=O)c2cc(-c3ccco3)on2)no1,CID3242208,,,,0.0,,0.0,,,,,,,,,,,
Cc1cc(=O)nc(SCCOc2ccc3c(c2)CCC3)[nH]1,CID2216723,,0.0,,0.0,0.0,,,0.0,,,,0.0,0.0,,,,0.0
CC(=O)NCC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1,CID3237375,,,,,,,,,,,,,0.0,,,,0.0
O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3,CID3237371,,0.0,,0.0,,,,,,,,,0.0,,,,0.0
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCC3)c21,CID3237372,,,,,,,,,,,0.0,,,,,0.0,0.0
FC(F)(F)C(Oc1nc(NC2CCCCC2)nc(N2CCOCC2)n1)C(F)(F)F,CID3237373,,,,,,,,,0.0,,,,,,,,
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,CID3237378,,,0.0,,0.0,,0.0,,,,,,0.0,,,,0.0
Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C,CID1220139,,,,,,0.0,,,,,,0.0,,,,,
CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1,CID3617623,,,,,,,,,,,,,,,0.0,,
c1cn(CCCNc2ncnc3sc4c(c23)CCC4)cn1,CID2928086,,,0.0,,,,,,,0.0,0.0,,0.0,,,,
CN(Cc1ccccc1)C(=O)C1CCC(=O)N1Cc1ccco1,CID7101881,,,,,,,,,,,,0.0,,,,,
CCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12,CID3147445,,,,,,,0.0,,,,,,,,,,
COc1ccc(C2=C(NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)cc1,CID1204233,,,,,,0.0,,,,,,,,,,,
Cc1ccc(C)n1NC1=NC(=O)CS1,CID1204232,,0.0,,0.0,,,,,,,,,0.0,,,0.0,
CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,CID4777895,,,,,,0.0,,,,,,,,,,,
O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,CID2536732,,,,,,,,,0.0,,,,,0.0,,,
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nn1,CID2834195,,,,,0.0,,,,,,,,,,,0.0,
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1,CID2834193,,,,,,,,,,,,,,,0.0,,
NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,CID2124916,,,,,0.0,,,0.0,,,,,,,,,0.0
Fc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1,CID1194679,,,,,,0.0,,,,,,,,,,,
O=C(NCC12CC3CC(C1)CC(CNC(=O)N1CCCC1)(C3)C2)N1CCCC1,CID2961018,,0.0,0.0,,,,,,0.0,,,,,,,0.0,0.0
Cc1ccc(NC(=S)NC2CCCC2)cc1,CID826710,,,,,,0.0,,,,,,,,,,,
Cc1cc(=O)nc(SCn2nnc3ccccc3c2=O)[nH]1,CID818197,,,,,,,,0.0,,,,,0.0,,,,
Cc1ccccc1-c1nnc(SCCC(=O)N2CCOCC2)o1,CID851288,,,,,,,,,,,,,,0.0,,,
Cc1noc(C)c1C(=O)NCCC1=CCCCC1,CID1245261,,,,,,,,,,0.0,,,,,,0.0,
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1,CID2771105,,,,,,,0.0,0.0,,0.0,,,0.0,,,0.0,0.0
Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O,CID892978,,,,0.0,0.0,,,0.0,,,0.0,,0.0,,,,
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,CID2771109,,,,,,,,,,0.0,0.0,,,,,,
O=C1CC(c2ccco2)=Nc2ccccc2N1,CID644707,,,,,,,,0.0,,0.0,,0.0,0.0,,,,
COC(=O)C1C(c2ccc(OC)c(OC)c2)NC(c2ccc(OC)c(OC)c2)C(C(=O)OC)S1(=O)=O,CID2830201,,,,,,,,,0.0,,,,,,,,
O=C(O)C1CCCCC1C(=O)NCCc1ccncc1,CID2947010,,,,,,,,,,0.0,,,,,,,0.0
CCN1C(=O)C(=C2Nc3ccccc3N2)C(=O)c2ccccc21,CID5338135,,,,,,,,,,,,,,,0.0,,
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,CID2594519,,,0.0,,,,,,,,,,,,,0.0,
CC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1cccnc1,CID6624981,,,,,,0.0,,,,,,,,,,,
Cc1c(C)[n+](=O)c(-c2ccco2)c(C)n1[O-],CID2272688,,,,0.0,,,,,,,0.0,,0.0,,,,
COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21,CID4889526,,,,,,,,,,,,,,,0.0,,
N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1,CID5941347,,,,,,,,,,,0.0,,,,,,
O=C(NCc1cccc(Cl)c1)c1cc(COc2ccc3ncccc3c2)on1,CID16191144,,,,,,,,,,,,,,0.0,,,
CC(c1ccon1)N(C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,CID16191143,,,,,,,,,,,,,,,0.0,,
OCCC1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCC1,CID16191142,,,,,,,,,,,,,,,0.0,,
O=C(c1ccc2c(c1)OCO2)C1CCCN(CC2CCCCC2)C1,CID16189135,,,,,,,,,,,,,,0.0,,,
O=c1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,CID934723,,,,,,,0.0,0.0,0.0,,,,,,,,
O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1,CID2078305,0.0,,,,0.0,,0.0,,,0.0,,,0.0,0.0,,,
O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21,CID890649,,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,
O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,CID1485419,0.0,,,,,,,,,,,,0.0,,0.0,,
CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,CID935234,0.0,0.0,,0.0,,,,,,0.0,,,0.0,0.0,,,0.0
O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1,CID761772,,,,,,,,,,,,,,,0.0,,
O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,CID1178331,,,0.0,0.0,,,0.0,0.0,0.0,0.0,,0.0,,,,,
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccoc1,CID2946368,,,,0.0,,,,,,0.0,,,0.0,,,,0.0
Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1,CID2409986,,,,,,,,,,,,,,0.0,,,
COc1ccc(C2C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1OC,CID15995640,,,,,,,,,,,,,,0.0,,,
CSc1nsc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,CID667404,,0.0,,0.0,0.0,,0.0,,0.0,,,0.0,0.0,,,,0.0
CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3,CID667403,,,,,,,0.0,,,,,,0.0,,,,
CCOC(=O)C1=C(NC(=O)c2ccc(Br)o2)Nc2ccccc2N=C1,CID667402,0.0,,,,,,0.0,,0.0,,,,,,,,
CSc1n[nH]c(NC2=CC(=O)CCC2)n1,CID667401,,,,,,,0.0,0.0,,0.0,,0.0,,,,,0.0
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1,CID2083186,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,CID667409,,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2C)n(C)c1=O,CID1296592,,,,,0.0,,0.0,,,,,,,,,,
Cn1c(=O)c2[nH]c(-c3ccccc3Cl)c(O)c2n(C)c1=O,CID794662,,,,,,,,,,,,,,,0.0,,
COC(=O)c1cc(=O)n(-c2ccccc2)/c(=N/c2ccccc2)s1,CID630835,,,,,,,,,,,,,,0.0,,,
O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1Cc1ccc(F)cc1,CID3237685,,,,,,,,,,,,,,0.0,,,
N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2,CID2369039,,,,,,,,,0.0,,,0.0,,,0.0,,
Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2CCOCC2)CC1,CID649306,0.0,,,,0.0,,,,,,,,,,,,0.0
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(CN2CCOCC2)c1,CID2948108,0.0,,,,,,,0.0,,,,0.0,,,,,
O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1,CID3230510,,,,,,0.0,,,0.0,0.0,0.0,,,,,,
CCOc1cc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1O,CID5031375,,,,,,,,,,,,,,,0.0,,
O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccco1,CID4160337,,,,,,,,,,,,,,,0.0,,
CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,CID3239871,,0.0,,,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,0.0,
O=C1NC(c2cccs2)Oc2ccccc21,CID3239870,,,,0.0,0.0,0.0,,,,,,,,,,,
Cc1nn(Cc2ccc(C(=O)N3c4ccc(F)cc4CCC3C)o2)c(C)c1Br,CID3239872,,,,,,,,,0.0,,,,,0.0,,0.0,
O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1,CID3239877,,0.0,,,0.0,,,,0.0,,,0.0,0.0,,,0.0,
N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1cccs1,CID5308895,0.0,,,,,,,,,0.0,,,0.0,,,,0.0
CC(CCc1ccco1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21,CID5308899,,,,,,,,,,0.0,,,,,,,
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(O)(c2ccc(Cl)cc2)CC1,CID646792,0.0,,0.0,,,,,,,0.0,,,,,,,
Cn1nnnc1SC1CC(=O)N(c2ccccc2)C1=O,CID2967948,,,,,,,,,,,,,,0.0,,,
O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,CID652995,0.0,0.0,,,,,,,,0.0,,,,,0.0,,
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,CID652996,0.0,,,,0.0,,,0.0,,0.0,,0.0,,,,,0.0
Cc1ccc(C)c2nc(SCC(=O)NCc3cccs3)c(C#N)cc12,CID1450216,,,,,,0.0,,,,,,,,,0.0,,
O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1,CID2450699,,,,,,0.0,,,,,,,,,,,
Cc1ccc2nc(SCC(=O)N3CCOCC3)[nH]c2c1,CID2992879,,,,,,0.0,,,,0.0,,,,,,,
COC(=O)C(C(=O)NCC1CCCO1)C1CCCC1,CID2925049,,,,,,,,,,,,,,,0.0,,
c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34,CID2845802,,,,,,0.0,,,,0.0,,,,,,,
CC1(C)C2CC=C(CN3CCOCC3)C1C2,CID2845803,,,0.0,0.0,,,0.0,,,,,,,,,0.0,
CN1CCC(=NNC(=O)C(=O)NCc2ccccc2)CC1,CID2854714,,,,,,,,,,,,0.0,,,,,
O=C1C(=CNCCN2CCNCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1,CID5389042,,,0.0,,,,,,,,,,,,,,
CCOC(=O)C1=C(C)N/C(=C\Nc2ccccc2)C1=O,CID5389046,,,,,,,,,,,,,0.0,,,,
Nc1ccccc1C(=O)N/N=C1\C2CN3CCN(C2)CC1(Cc1ccccc1)C3,CID3849656,,,,,,,,,,,,,,0.0,,,
CC(c1ccccc1)C1NC(C(=O)O)CS1,CID656089,,,,,,,,0.0,,,,,,,,,
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1,CID1085660,,,,,,,0.0,,,,,,0.0,0.0,,,
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,CID3242222,,,,,,,0.0,,,,,,,,,,
O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1,CID2893763,,,,,,,,,,,,,,0.0,0.0,,
Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(=O)NC1CCCCC1,CID1294377,,,,,,,,,0.0,,,,,,,,
COc1nnc(-c2ccc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc2)c2ccccc12,CID664725,,,0.0,,0.0,,0.0,,,,,,,,,,
Cc1ccccc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,CID2412142,,,,,,,,,,,,,,0.0,,,
N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCCN1CCOCC1,CID664721,0.0,0.0,,,,,0.0,,,,,,,,,,
COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccccc2)cs1,CID2864614,,,,,,,,,,,,,,0.0,,,
O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1,CID730073,0.0,,,0.0,,0.0,0.0,,,,,,,,,,
O=S(=O)(Nc1nc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1,CID2405342,,,,,,,,,,,,,,0.0,,,
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1,CID1100808,0.0,,,,0.0,,0.0,,,,,,,,,,0.0
COc1ccc(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1,CID2960157,,,,,,0.0,,,,,,,,,,,
CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(OC)cc3)ccc21,CID2328619,,,,,,,,,,,,,,,0.0,,
CC1(C)CC(=O)c2sc(NC(=O)c3ccc4ncsc4c3)nc2C1,CID4437203,,,,,,,,,,,0.0,,,,,,
CCc1cc2c(cc3c(=O)n(CC(=O)NCCCN4CC(C)CC(C)C4)ncn32)s1,CID11957220,,,,,,,,,,,,0.0,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)n1,CID2353955,0.0,0.0,0.0,,,,,,,,,0.0,0.0,,,,0.0
COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1,CID11957229,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccnc1)c1coc(=O)c2ccccc12,CID3238140,,,,,,,,,,,,,0.0,,,0.0,
Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1,CID706682,,0.0,,,0.0,,0.0,,,,,,0.0,,,,
CC(=O)OC1CCC(OC(C)=O)c2c1n([O-])c(C)c(C)[n+]2=O,CID2833784,,,,,,,,,,0.0,,,0.0,,,,
CC1Cc2ccccc2N1C(=O)CSc1nnnn1Cc1ccccc1,CID648639,0.0,,0.0,,0.0,,,0.0,,,,,,,,,
CCCc1nnc(SCC(=O)N2CCOCC2)n1Cc1ccco1,CID648638,,,,,,,,0.0,,,,0.0,0.0,,,,
CCCc1cc(=O)nc(SCC(=O)CSc2nc(=O)cc(CCC)[nH]2)[nH]1,CID2402619,0.0,,,,0.0,0.0,,,0.0,,0.0,,,,0.0,0.0,
O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1,CID3239021,,,0.0,,,0.0,,0.0,,,,,,,,,
O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1,CID2541954,,,,,,,,,,,,,,,0.0,,
O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1,CID1091393,0.0,,,0.0,0.0,,0.0,,,,0.0,,,0.0,0.0,,0.0
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O,CID2394148,,,,,,,,,,,,,,,0.0,,
CCc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21,CID742984,,,,,,,,,,,,,,0.0,,,
Nc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1,CID970599,0.0,0.0,,0.0,,,0.0,,,,,,,,,,
Cc1ccc(-c2nnn(CCC(=O)NC3CCCC3)n2)cc1,CID645245,0.0,0.0,0.0,,,,0.0,,,,,,,,,,0.0
Cc1cccc(N2N=C(C(=O)Nc3nc(C)cs3)CCC2=O)c1,CID4878881,,,,,,,,,,,,,,,0.0,,
O=C(NCCN1CCN(c2ccccc2F)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,CID3243884,,,,,,,,,,0.0,,,,,,,
CCCc1noc(-c2ccc(-c3ccccc3)cc2)n1,CID3243880,0.0,,,,,,,,,,,,,,,0.0,
O=C(Cc1ccc(-n2cccc2)cc1)N1CCN(c2ccccc2F)CC1,CID3243883,,0.0,,,,,,,,,,,,,,,
Cc1cc(NC(=O)CN2CCC(O)(c3cccc(F)c3)CC2)no1,CID645325,,,0.0,,,,,,,,0.0,,,,,,
Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,CID3245867,,0.0,,,0.0,,,,,,,,,,,0.0,
Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CC2)CC1,CID3241024,0.0,0.0,,,,,,,,,,,,,,,
Cc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2,CID3241027,,,,,,,,,,,,,,,,0.0,
Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1,CID3241026,,,,,0.0,,,,,0.0,0.0,,,,,,0.0
C/C(NC1CCCCC1)=C(/C#N)C(=O)NCCN1CCOCC1,CID659289,,,,,,0.0,,,0.0,,,,,,,0.0,
Cc1ccccc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,CID3241022,,,,,,,,0.0,0.0,,,0.0,,,,,0.0
C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3,CID658157,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,,,
C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1,CID658151,0.0,,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0
O=C(NCc1ccco1)c1cc2ccccc2o1,CID675184,,,,0.0,,,,0.0,0.0,0.0,0.0,0.0,,,,,
CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCCN23)CO1,CID658158,0.0,,,0.0,,,,,,,,,,,,,0.0
O=C(Cc1coc2ccc3ccccc3c12)NCc1cccs1,CID2117229,,,,,,,,,,,,,,,0.0,,
CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,CID2194631,,,,0.0,,,,,0.0,,,,,,,0.0,
O=C(C1COc2ccccc2O1)N1CCCC1,CID2891337,,,,,,,,,,,,0.0,0.0,,,,
Nn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O,CID7196709,,,,,,,,,,,,,,,0.0,,
CCSc1nnc(NC(=O)/C=C/c2ccco2)s1,CID903368,,,,,,,,,,,,,,0.0,0.0,,
CCOC(=O)c1ccc(CSc2n[nH]c(C)n2)o1,CID740366,,0.0,,,,,,,,0.0,,,0.0,,,0.0,
CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N,CID3237828,,,0.0,,0.0,,,,,0.0,,,0.0,,,,
O=C(CCCCCNS(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1,CID3237820,,,,,,,,,0.0,,0.0,,,,,0.0,
C1CCN=C(Nc2nn[nH]n2)CC1,CID2123583,,0.0,,,,,,,,,,0.0,,,,,
O=C(O)C=C1C2CC3CC(C2)CC1C3,CID2842562,,,,0.0,,0.0,,0.0,,,,,,,,,
CC(C)CCOc1ncnc2c1sc1nc3c(cc12)CSC(C)(C)C3,CID1214033,,,,,,,,,,0.0,,,,,,,
CC(C)Cc1nc2oc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2,CID1944911,,,,,,0.0,,,,,0.0,,,,,,
O=C(O)CC1S/C(=N/N/C=C2\C=CC=CC2=O)N(c2ccc(O)cc2)C1=O,CID5348674,,,,,,0.0,,,,,,,,,,,
CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,CID2219582,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1,CID2558643,,,,,,,,,,0.0,0.0,0.0,,,,,
Cc1ncc(CN2CCC(CO)(CCc3ccccc3)CC2)s1,CID16188709,,,,,,,,,,,,,,0.0,,,
CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1,CID4875908,,,,,,0.0,,,,,,,,,,,
O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1,CID2903539,,,,,,,,,,,,,,0.0,,,
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,CID3966275,,,,,,,,,,,,,,,0.0,,
Nc1nc(CSc2ncn(-c3ccccc3)n2)cs1,CID890044,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,,,,,
O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCCC1,CID2086118,,,,,,,,0.0,,,,,,,0.0,,0.0
Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1,CID1242260,,,,,0.0,,,,,0.0,,,,0.0,,,
CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2nsnc12,CID660450,,,,,0.0,,,,0.0,,0.0,,,,,,
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1,CID660453,0.0,0.0,,,,,,,0.0,,,0.0,,,,,
COc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1,CID1478719,,,,,,,,,,,,,,,0.0,,
COc1ccc(-n2c(C)cc(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)c2C)cc1,CID5769370,,,,,,,,,,,,,,,0.0,,
O=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12,CID2547336,,,,,,,,,,,,,,0.0,,,
COc1ccccc1N1CCN(C2=CC(=O)CCC2)CC1,CID2321917,,,,,,0.0,,,,,,,0.0,,,,
CCOC1=C/C(=C/C(C(=O)c2ccc(C)cc2)=C2\Nc3ccccc3O2)C=CC1=O,CID5349503,,,,,,0.0,,,,,,,,,,,
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCCn3ccnc3)nc12,CID5349501,,,,,,0.0,,,,,,,,,,,
CN1CCN(CC2=c3oc(=O)/c(=C4\Nc5ccccc5S4)cc3C=CC2=O)CC1,CID5349509,,,,,,0.0,,,,,,,,,,,
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC4CCCO4)C3=O)c(NCCCn3ccnc3)nc12,CID5349508,,,,,,0.0,,,,,,,,,,,
Cc1cs/c(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1,CID2396153,,,,,,0.0,,,,,0.0,,,,,,
CCOC(=O)c1cn(CC)c2cc(N3CCOCC3)c(F)cc2c1=O,CID685280,,,,0.0,,,,0.0,,,,,,,,,
COc1ccc(OC)c(NC(=O)CSc2ccc3ccccc3c2)c1,CID2500823,,,,,,0.0,,,,,,,,,,,
CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCCC4)n3C)cs2)cc1,CID1165864,,,,,,,,,,,,0.0,,,,,
COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,CID9551311,,,,,,,,,,,,0.0,,,,,
CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1,CID1479841,,,,,,,,,,,,,,,0.0,,
CC1CCC(C(=O)NC(C(=O)NCCCN2CCOCC2)C(C)C)CC1,CID3243058,,,,,,0.0,,,,,,0.0,,,,,0.0
O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1,CID669136,,,,,,,,,,,,,,,0.0,,
CC1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCCC3)C2)CC1,CID3236747,0.0,,0.0,,,,,,,,,,,,,,0.0
Nc1nc(CN2CCOCC2)cs1,CID2125344,0.0,,,0.0,,,0.0,,,,,,,,,,
COC(=O)C1=C(C)N=C2N=CNN2C1c1ccc(OC(=O)c2ccccc2)cc1,CID5771410,,0.0,,0.0,,,,,,,,,,,,,
O=C(Nc1ccc(NC(=O)C2CCCCC2)cn1)c1ccco1,CID655460,,,,,,0.0,,,,,,,,,0.0,,
O=C(NC1CCCC1)C(c1cccs1)N(CC1CCCO1)C(=O)Cc1cccs1,CID647779,,,,,,,,,,,,,0.0,,,,
COc1ccnc(Oc2ccc(F)cc2)c1C(=O)/N=C/NOCc1ccc(Cl)cc1Cl,CID2765690,,,,,,,,,,,,0.0,,,,,
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21,CID3237351,,,,,,,,,0.0,,,,,,,0.0,0.0
COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C,CID2514026,,,,,,,,,,,,,,,0.0,,
O=C(Nc1cccc2ncccc12)c1cccnc1,CID952495,,0.0,0.0,,,,,0.0,,,,,,,0.0,,
O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,CID1302080,,,,,,,,,,,,,,,0.0,,
Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1,CID12004782,,,,,,,,,,,,,,0.0,,,
O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1,CID3243166,,,,,0.0,,,,,0.0,,,,,,,
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C,CID3244719,,0.0,,,,,,,,,,,,,,,
O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1,CID1298255,,,,,,,,,,,,,,,0.0,,
COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCc5ccccc54)CC3)c(C)o2)cc1OC,CID3244713,0.0,,,,,,,0.0,,,,,,,,,
O=C1c2ccccc2NC(c2cnc3ccccc3n2)N1O,CID3244715,,0.0,,,,,,,,,,,0.0,,,,
O=C(c1ccc2nc[nH]c2c1)N1CCc2ccccc2C1,CID2510481,,,,,,,,,,,,,,0.0,,,
Nc1ncnc2nc(SCCN3CCCCC3)[nH]c12,CID784703,,,,,,,,,,0.0,,,,,,,
O=c1c2c(nc3cc(-c4cccs4)[nH]n13)CCS2,CID798591,,,,,,0.0,,,,,,,,,,,
O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccc(-c2ccccc2)cc1,CID2899176,,,,,,,0.0,,,0.0,,,,,,,
Cc1cc(C(=O)NCCCc2ccccc2)no1,CID2225266,,,0.0,,0.0,,,,,,,0.0,,,,,
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCOCC1,CID1365837,,,,,,,,,0.0,,,,0.0,,,,0.0
CCOC(=O)N1CCC(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)CC1,CID5307240,,,0.0,,,,,,,,,,,,,,
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,CID16193270,,,,,,,,,,,,,,,0.0,,
O=C(Oc1nn(-c2ccccc2)cc1C(=O)c1ccccc1)c1ccccc1,CID1362789,,,,,,0.0,,,,,,,,,,,
Cc1ncc([N+](=O)[O-])n1Cc1cccc2ccccc12,CID804203,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,CID1255614,,,,,,,,0.0,0.0,,,,,,,,
O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccccc1,CID6622688,,,,,,0.0,,,,,0.0,,,,,,
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1,CID1312358,,,,,,,,,,,,0.0,,,0.0,,
O=C(CC12CC3CC(CC(C3)C1)C2)Nn1cnnc1,CID2971187,,,0.0,,,,,0.0,,,,0.0,0.0,,,,
CC1CN(C2CC(C)(C)NC(C)(C)C2)CCC1=O,CID547348,,,,0.0,,0.0,0.0,,,,,,,,,,
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,CID2200860,,,,,0.0,,0.0,,,,0.0,,,,,0.0,
Clc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,CID3227974,,,,,,0.0,,,,,0.0,0.0,,,,,
COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,CID3240563,,,,,,,,,,,,,0.0,,,,
N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n12,CID3240564,,,,,,,,,,,0.0,,0.0,,,,
COC1=C/C(=C/NNC(=O)CCOc2ccccc2C)C=C(Br)C1=O,CID5898222,,,,,,,,,,,,,,0.0,,,
O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,CID1332558,,,,,,,,,,,0.0,,,,,,
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)N1CCCC1,CID1152562,,,,,,,,,,,0.0,,,,,,
CC1(C)CC(n2c(=S)[nH]c3ccccc3c2=O)CCO1,CID2865019,,,,,,,,0.0,,,,,0.0,,,,0.0
CC1(C)CC(O)(CCNCc2ccc3c(c2)OCO3)CCO1,CID666874,,,,,,,0.0,,,,,,,,,,
COc1ccc(C2=NOC3C(=O)N(C4CCCCC4)C(=O)C23)cc1OC,CID666877,,,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,
O=C(CNc1ccc2c(c1)OCO2)N/N=C/c1cn(Cc2ccccc2)c2ccccc12,CID12005468,,,,,,,,,,,,,,,0.0,,
Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2,CID666878,,,,,,,,0.0,,,,,,,,0.0,0.0
c1ccc(CNCc2ccc3c(c2)OCO3)nc1,CID1080494,,,,,,,,,,0.0,,,,,,,
O=C(COC(=O)COc1ccccc1)NCc1ccccc1,CID2122413,,,,,,,,,,,,,,,0.0,,
COCc1cc(CN2CCCC2)c(O)c2ncccc12,CID689261,0.0,,,0.0,,,0.0,,,0.0,,0.0,,,,,0.0
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,CID2457625,,,,,,,,,,,,,,,0.0,,
CCc1nc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)no1,CID935373,,,,0.0,,,,0.0,,,,,,,,,
CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1,CID2984398,,,0.0,,,,,,0.0,,,,,,,,0.0
O=C1NCCCc2nonc21,CID379409,,,0.0,,,,,0.0,,,,,,,,,
COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CC1)CC2,CID3227392,,,,,,,,,,,,0.0,,,,,
CC1=C(C#N)C(=O)OC(C)(C)C1,CID572006,,,,,,,0.0,,,,,,,,,,
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,CID1248098,,,0.0,,,,,,,,,,0.0,,,,
O=C(Oc1ccccc1OC(=O)N1CCOCC1)N1CCOCC1,CID644589,,,,,,,,0.0,,,,,,,,,
CC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O,CID644588,,,,,,0.0,,0.0,,,,,,,,,
COc1ccc(C(c2c(O)ccc3ccccc23)N2CCOCC2)c(OC)c1,CID621551,,0.0,,,,0.0,,0.0,,,,,,,,,0.0
Cc1sc2nc(SCC(=O)NCc3cccs3)[nH]c(=O)c2c1C,CID644587,,,,0.0,0.0,,,,0.0,,0.0,,,0.0,0.0,,
CC(=O)Nc1ccc(S(=O)(=O)N2C3CCCC2CC(NC(=O)C2CCCCC2)C3)cc1,CID644580,,,0.0,,0.0,,,,,,0.0,,0.0,,,,0.0
COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1,CID644582,,,,,0.0,,,,,,,,,,,,0.0
COc1ccccc1CNC(=O)CSc1ccc(-c2ccncc2)nn1,CID7207467,,,,,,,,,,,,,,,0.0,,
Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccccn2)no1,CID666253,0.0,,0.0,,0.0,,,,,,,,0.0,,,,
COc1ccc2c(c1)nc1n2CN(CC2CCCO2)CN1Cc1ccccc1,CID666255,,0.0,,,,0.0,0.0,,,,,,0.0,,,,
Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CCc2ccccc2)n(C)c1=O,CID666254,0.0,,,,,,,,,,,0.0,,,,,0.0
O=C(CCC1CCCC1)NC1CCCCC1,CID835664,,,,,,,,,,,0.0,,,,,,
O=C1C=C(NCc2ccco2)CC(c2ccc(Cl)cc2)C1,CID2742057,,0.0,0.0,,,,0.0,,,,,,,,,0.0,0.0
O=C(c1ccco1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,CID849904,,,0.0,,,,,,,,,,,,,,0.0
O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1,CID849905,,,0.0,,,,,0.0,,,,,,,,,
CN(C(=O)c1ccncc1)C1CCS(=O)(=O)C1,CID5188007,,,,,,,0.0,,,,,,,,,,
Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12,CID2675760,,,,,,,,,,,,,,0.0,0.0,,
O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,CID2915169,,,,,,0.0,,,,,,,,,,,
Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O,CID845567,,,,,,,,,,0.0,,,,,,,
Cc1cc(NC(=O)c2cccc3ccccc23)cc(C)c1OCC(=O)N1CCOCC1,CID1075672,,,,,,,,,0.0,,,,,,,,
Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21,CID2915167,,,,,0.0,,,,,,,,,,,,
COc1ccc(CN2CC(C(=O)NCc3cccc(OC)c3)CC2=O)cc1,CID3238667,,,,0.0,,,,0.0,0.0,,,,,,,,
Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1,CID654810,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,,0.0,0.0
O=C(NC1CCCCC1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,CID654816,0.0,,,,,,,0.0,,,,,,,,,0.0
O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,CID1823388,,,,,,,,,0.0,,,,,,,,
S=C(NCc1ccco1)N1CCN(c2nc(-c3ccccc3)cs2)CC1,CID1447448,,,,,,,,,,,,,,0.0,,,
O=C1C2ON(c3ccc(Br)cc3)C(c3cccnc3)C2C(=O)N1C1CCCCC1,CID2946668,,,,,,,,,,,,,,,,,0.0
CC1(C)C2CCC1(CS(=O)(=O)N1CCCc3ccccc31)C(=O)C2,CID2946664,,,,0.0,,,,0.0,0.0,,,,0.0,,,0.0,
O=C(NC1CCCCCC1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,CID5309225,,,,,,0.0,,0.0,,,,,,,,,
Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n(C)c3ccccc3c21,CID5309222,,,,,,,,,,,,,,,,,0.0
COc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccccc2Cl)c(OC)c1,CID5309221,,,,,,,,,,,,,0.0,,,,0.0
CCC(C)(C)n1nnnc1C(C(C)C)N1CCSCC1,CID647831,,,0.0,,,0.0,,0.0,,,0.0,,,,,,
OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1,CID2950243,,,,,,,0.0,,0.0,,,0.0,,,0.0,0.0,
Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1,CID681116,,,,,,,,,,,,,,,0.0,,
Cn1c(=O)c(NCCc2ccccc2)c2c3c(cccc31)C(=O)c1ccccc1-2,CID1262928,,,,,,,,,,,,0.0,,,,,
O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1,CID1214588,,,,,,,,,,,,0.0,,,,,
COc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1,CID1214581,,,,,,,,,,,,,,0.0,,,
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccco1,CID1073636,,,,,,,,,,,,0.0,,,,,
O=C(Cn1cc2c(n1)CCCCC2)NC1CCCCCC1,CID5309486,0.0,,,0.0,,,,0.0,,,,,,,,0.0,
CC(CCc1ccco1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,CID5309489,0.0,,,,,,,,,,,,0.0,,,,
O=C(NCc1ccc2c(c1)OCO2)c1ccc2snnc2c1,CID653387,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,,,,,,0.0,0.0
O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccco2)CC1,CID2911135,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,,,
Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1,CID1248871,,0.0,0.0,,,,0.0,,,0.0,,,,0.0,,,0.0
Cc1ccc(OCCOC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,CID2548102,,,,,,,,,,,,,,0.0,,,
O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1,CID651734,,,,,,,,,,,,,0.0,,,,
O=C(CSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2,CID651736,,,,,,,,,,,0.0,,,,,0.0,
O=C(NCc1cccnc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,CID651737,,,0.0,,,,0.0,,,,0.0,,0.0,,,,
O=C1c2ccccc2-c2ccc(C(=O)N3CCOCC3)cc21,CID651730,,,,,,,0.0,,,,0.0,,,,0.0,,
CN1CCN(c2nc3nonc3nc2N2CCN(C)CC2)CC1,CID651731,,0.0,,,,,,,,,,0.0,,,,,
O=C1c2ccccc2C(=O)N1CCOCCN1C(=O)c2ccccc2C1=O,CID247817,,,,,,,,0.0,,,,,0.0,,,,
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCN/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)C1=O,CID2253012,,,,,,,,,0.0,,0.0,,,,,,
Cc1cc(N2C(=O)CCC2=O)n(-c2ccccc2)n1,CID686468,,,0.0,0.0,,,,0.0,,,,,,,,,
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,CID2204254,,,,,,,,,,,,,,0.0,0.0,,
O=S(=O)(Cc1ccc(Cl)cc1)CC(O)COCc1ccccc1,CID2843107,,,,,,,,,,0.0,,,,,,,
Cc1cccc(Cc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1,CID1035266,,,,,0.0,,,,,,0.0,,,,,0.0,0.0
O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)s2)o1,CID2104603,0.0,0.0,,0.0,0.0,,,,,,0.0,0.0,,,0.0,,0.0
CN1C(=S)SC(N(O)C(=O)NC2CCCCC2)C1(C)C,CID666634,0.0,,,0.0,0.0,,0.0,,0.0,,0.0,,,,,,0.0
COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C,CID2583592,,,0.0,,,,,0.0,0.0,,,,,,,,
CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,CID564729,0.0,,,,,,0.0,,,,,,0.0,,,,
Fc1ccc(Nc2cccc3nccnc23)cc1,CID2913192,,,,,,,,,,,,,,,0.0,,
O=C1CCCCC(=O)N(c2ccccc2)c2ccccc21,CID738182,,,,,,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,
CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,CID5307281,,,0.0,,,,,,0.0,,,,,,,,
O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CCN(Cc2ccccc2)CC1,CID5307287,,,,0.0,,,,0.0,,,,0.0,,,,,
CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C,CID5307284,,,0.0,0.0,,,,,,,,,0.0,,,,
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,CID1311835,,,,0.0,,,,,,,,,,,,,
Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1,CID3243523,0.0,0.0,,,0.0,,,0.0,,,,,0.0,,,,
CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,CID1172870,,,,,,0.0,,,,,,,,,,,
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1,CID2192323,,,,,,,,0.0,,,,,,,,0.0,
COC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O,CID1475678,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1,CID571564,,,,,,,,,0.0,,0.0,,0.0,,,,
O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CID3241968,1.0,,0.0,,,0.0,,,,,,,,,,,
Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C,CID875903,,,,,,,,,,,,,,0.0,,,
CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2,CID3241960,0.0,,,,,,,,,,,,,,,,
O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,CID2161611,,,0.0,0.0,0.0,,,,,0.0,,,,,,0.0,0.0
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C(=O)O,CID6049611,,,,,,,,,,,,,,0.0,,,
O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccncc1,CID743938,,,,,,,,,,,,,,0.0,,,
Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1,CID2999211,,,0.0,,,,,,,,,,,,,,
O=C1NC2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,CID2999215,0.0,,,,,,0.0,,0.0,,,,,,,,0.0
Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1,CID2150591,,,,,,,,,,,,,,,0.0,,
CC1=[N+]([O-])C(C)(C)C(C)N(O)C1=O,CID659167,,,,,,,0.0,,,0.0,,,,,,,
O=C1CCC(C(=O)NCc2cccnc2)N1,CID2856818,,,,,,,,,,,,0.0,,,,,
O=C(Nc1ccc2c(c1)OCCO2)c1cnc2ccccn2c1=O,CID3241382,,0.0,,,,,,0.0,0.0,,,,,,,,
CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NC4CCCCC4)CC3)c(=O)c2cc1OCC,CID3241387,,,,,,,,,0.0,,0.0,,,,,,
Cc1cc2oc(=O)cc(CN3CCCc4ccccc43)c2cc1C,CID2096629,,,,,,0.0,,,,,,,,,,,
O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2,CID2632966,,,,,,,,,,,,,,0.0,,,
CCOC(=O)CNC(=S)N(CCCN1CCCCC1)Cc1cccs1,CID16193588,,,,,,,,,,,,,,,0.0,,
NC(=O)C1CCN(C(=O)CN2CCc3ccccc32)CC1,CID1837200,,,,0.0,,,0.0,,,,,0.0,,,,,
CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1,CID16193583,,,,,,,,,,,,,,0.0,,,
Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)o1,CID2584998,,,0.0,,,0.0,,,,,,,0.0,0.0,0.0,,
COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1,CID2428169,,,,,,,,,,,,,,0.0,,,
O=C(NC1CCCC1)c1nc2n(Cc3cccc(Cl)c3)[nH]nc-2c(=O)n1,CID645088,0.0,0.0,,,,,0.0,,,,,,,,,,
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(C)o1,CID2926212,,,0.0,,0.0,,,,,,,,,,,,
O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1,CID5090454,,,0.0,,,,,,,,,,,,,0.0,
Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3c2cc1C,CID1374125,,,,,,,,,,,,,,0.0,,,
O=C1C=C(N2CCN(C(=O)c3ccccc3)CC2)C2(CCCCC2)O1,CID685176,0.0,,,0.0,,,,,,,,,0.0,,,,0.0
Nc1nc(-c2c[nH]c3ccccc23)cs1,CID804966,,,,0.0,,,,,,,0.0,,0.0,,0.0,,
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1,CID2887611,,,,,,0.0,,,,,,,,,,,
Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1,CID888109,0.0,0.0,,0.0,0.0,,,,0.0,0.0,,,,0.0,0.0,,
O=C(CC(c1ccccc1)c1ccccc1)Nc1ncn[nH]1,CID888108,0.0,,,0.0,,,,0.0,,,,0.0,0.0,,0.0,,
Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,CID665137,,,,,,,,,0.0,,,,,,,,
CC1CN(C(=O)c2ccncc2)CC(C)O1,CID2970570,,,,0.0,,,,,,0.0,,,,,,,
O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCCC1,CID759516,,,,,,0.0,,,,,,,,,,,
Cc1cccc(-n2cnc(C(=O)NC3CCCCCC3)c2)n1,CID3792554,,,,,,0.0,,,,,,,,,,,
CCS(=O)(=O)c1ccc2oc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2c1,CID4220696,,,,,,0.0,,,,,,,,,,,
CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,CID7207356,,,,,,,,,,,,,,,0.0,,
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCc3ccccc32)C1,CID3240893,0.0,,,,0.0,,,,,,,,,,,,0.0
Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1COCCN31,CID667158,,,0.0,,,,,,,,,,,,,,
O=C(c1ccccc1)c1ccc(COC(=O)c2cnccn2)cc1,CID2221402,,,,,,,,,,,,,,0.0,,,
O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2,CID2221403,0.0,,,,,,0.0,0.0,0.0,,,,,0.0,,,
O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1,CID2997660,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,,,
CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1,CID2426745,,,,,,0.0,,,,,,,,,,,
Cn1c(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)nc2ccccc21,CID2997663,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,0.0,0.0
C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1,CID2997664,0.0,,,,,,0.0,,,,0.0,,,,0.0,0.0,0.0
Cn1c(O)c(C(=O)NC2CCCCCCC2)c(=O)c2ccccc21,CID805466,0.0,,,,0.0,,,,0.0,,0.0,,,,,,0.0
c1n[nH]c(SCCCCSc2ncn[nH]2)n1,CID2818232,,,,,,,,,,0.0,,,,,,,
Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1,CID2086090,,,,,,0.0,,,0.0,,,,,0.0,,,
CC(C)(C)OC(=O)N1CCN(C(=O)C(Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1,CID16066644,,,,,,,,,,,,,,,0.0,,
COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CCC2,CID2211671,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccccc1,CID852962,,,,,,,,,,,,,,0.0,,,
Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,CID852961,,,,,,,,,,,,,,0.0,,,
O=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1,CID1483615,,,,,,,,,,,,,,0.0,,,
O=C(Nc1ccncc1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,CID984611,,,,,,,,,,,,,,0.0,,,
Cc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1C,CID2581812,0.0,0.0,,,,,0.0,0.0,,,,,,,,0.0,
CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C,CID2122711,,,,,,,,,0.0,0.0,0.0,,,,,,
CC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1,CID2621436,,,,,,,,,,,,,,0.0,,,
O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1,CID3000003,0.0,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,0.0,
CN(C)C(CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccco1,CID3000001,,,,,,,0.0,,,,,0.0,,,,,
CC(OC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)NCc1ccc2c(c1)OCO2,CID3000007,,0.0,0.0,,,,,,0.0,,,,,0.0,,,
O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cl)cc1,CID3593595,,,,,,,,,,,,,,0.0,,,
O=C(NCCCN1CCOCC1)NC1CCCCC1,CID1987766,,,,,,0.0,,,,,,,,,,,
Cc1cc(C)c2nc3s/c(=C\c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1,CID1361501,0.0,,0.0,,,,,,,,,,,,,0.0,0.0
c1ccc(-c2cc(-c3nnco3)c3ccccc3n2)nc1,CID2372910,,,,,,,,,,,,,,,0.0,,
Cc1ccc(NC(=O)OCCNC(=O)c2ccncc2)cc1,CID2078777,,,,,,,,,,,,,,,0.0,,
CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,CID3626929,,,,,,,,,,,,,,,0.0,,
O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1,CID3158535,,,,,,,,,,,0.0,,,,,,
O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1,CID2557659,0.0,0.0,0.0,,,0.0,,,,,0.0,0.0,,,,,
N#CC1=C(N)C(C#N)(C#N)C(c2ccncc2)C2CN(C(=O)OCc3ccccc3)CC=C12,CID3156405,,,,,,,,,,0.0,,,,,,,
Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12,CID1475590,,,,,,,,,,,,,,0.0,,,
O=C(NCC1CCCO1)c1nn2cccnc2c1Cl,CID2983143,0.0,0.0,,0.0,,,0.0,,,,,,0.0,,,0.0,
CC1(C)CC(=O)C=C(NCCCNC2CCCCC2)C1,CID3127108,,,,0.0,,,,,,0.0,,,,,,,
Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)c(Cl)c1,CID3360695,,,,,,,,,,,,0.0,,,,,
COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3,CID666728,,0.0,,,,,,,,,,,0.0,,,,
Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2,CID666721,0.0,0.0,,,,,,0.0,,,,,,,,0.0,
O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1,CID2785101,,,,,,0.0,,,,,,0.0,,,,,
CCOC(=O)c1sc(NC(=O)COC(=O)c2ccco2)nc1C,CID804080,,,,,,,,,,,,,,0.0,,,
Cc1cc(S(=O)(=O)N2CCCC2)c(C)s1,CID715527,,,,,,,,,,,,,0.0,,,,
Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12,CID3640169,,,,,,,,,,,,,,,0.0,,
OCC1(CCOc2ccccc2)CCN(C2Cc3ccccc3C2)CC1,CID16191161,,,,,,,,,,,,,,0.0,,,
CCC(C)(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,CID1978861,,,,,,,,,,0.0,0.0,,,,,,
CC1(C)N=C(C(=O)c2ccccc2)N(O)C1(C)O,CID2875367,0.0,,,0.0,0.0,,,0.0,,,,,,,,,
Cn1c(NC(=O)CC2CCCCC2)cc(=O)n(C)c1=O,CID2148467,,0.0,,,,,,0.0,0.0,,,,,,,,
Cn1c(NC(=O)CCc2ccccc2)cc(=O)n(C)c1=O,CID2148465,,0.0,,0.0,,,,,0.0,,,,,,,,
C=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1,CID714969,,,,,,,,,,,,0.0,,,,,
Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1,CID2608014,,,,,,,0.0,,,,0.0,,,,,,
COc1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC,CID2208959,,,,,,,,,,,,,,,0.0,,
O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1,CID1475940,,,,,,,,,,0.0,,,,0.0,,,
CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5CC4C)cc3)c(=O)c2=O)CC1,CID5309815,,,,,,,,,,,,,0.0,,,,
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1,CID663603,,,,,,,,,,,,0.0,,,,,
COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1,CID663605,,0.0,0.0,,,,,,0.0,,,,,0.0,,0.0,0.0
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,CID3505573,,,,,,,,,,,,,,,0.0,,
COc1cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1,CID12006215,,,,,,,,,,,,,,0.0,,,
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(O)c1ccccc1,CID665607,,,,,,,0.0,,,,,,,,,0.0,0.0
Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O,CID665600,,0.0,,,0.0,,,,,,,,,,,,0.0
COc1ccc(CNC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1OC,CID2100927,,,0.0,,0.0,,0.0,0.0,,,,,0.0,,,,
Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2,CID5394360,,,,0.0,,0.0,,,,,0.0,,0.0,,,,
CCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CC,CID648041,,,,,,,,,,0.0,,,,,,,
Cc1ccc(NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1,CID648042,0.0,,,,,,0.0,,,,0.0,,,,,0.0,
N#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCCC2,CID2375678,,,,,,,,,,,,,,,0.0,,
CC(=O)N(Cc1cc2ccc(C)c(C)c2n2nnnc12)C1CCCC1,CID648047,,,0.0,,,,,,,,,,,,,,
Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1,CID648049,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,,
O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,CID2243647,0.0,,,,0.0,,,,,,,,,,,,
O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1cccs1,CID921616,,,,,,,,,,,,,,0.0,,,
O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCC1CCCO1,CID3669068,,,,,,,,,,,,,,,0.0,,
COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1,CID1482682,,,,,,0.0,,,,,,,,,,,
CCc1nnc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)s1,CID3167272,,,,,,0.0,,,,,,,,,,,
Cc1nc2nc(C)n(-c3ccccc3)c2s1,CID649713,,,,,,0.0,,,,,,,0.0,,0.0,,0.0
c1cc(C(c2nnnn2C2CCCCC2)N2CCN3CCCC3C2)ccn1,CID649712,,,,,,,0.0,,,,,,,,,,
CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,CID649715,,,,,0.0,,,,,,,,0.0,,,,
COc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,CID3725923,,,,,,0.0,,,,,,,,,,,
O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,CID5116729,,,,,,,,,,,,,,0.0,,,
COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,CID2999583,,0.0,,0.0,,,,,,0.0,,,0.0,,,0.0,
Cc1onc(-c2ccccc2Cl)c1C(=O)NCCN1Cc2ccccc2C1=O,CID1071302,,,,0.0,,,,,,,,,,,,0.0,0.0
CC(C)CC1(C)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O,CID2999587,,,,,,,,,,,,0.0,,,,,
Cc1ccc(CN(C)C(=O)C2CCCN2C(=O)c2cccs2)o1,CID2999589,,0.0,0.0,,,0.0,,,,,,,0.0,,,,
CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C,CID2999588,,,,,0.0,,,,,,,,,,0.0,0.0,
O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21,CID652596,,,0.0,,,,,,,,0.0,,,,,0.0,
CCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C,CID2560156,,,,,,,,,,,,,,0.0,0.0,,
O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,CID5293528,0.0,,,,,,,,,,,,,,,,
O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1,CID2999063,,,,,,,,,,0.0,,,,,,,
Cc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1,CID1488359,,,,,,,,,,,,,,,0.0,,
CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1,CID2165997,,,,,,,,,,,,,,0.0,,,
c1ccc(-c2noc(CC3CCCCC3)n2)nc1,CID935651,,,,,,,,,,,,,,,0.0,,
O=C(NCC(=O)N(CCc1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,CID651487,,,,,,,0.0,,,,,,0.0,0.0,,,
O=c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c2ccccc12,CID1214284,0.0,0.0,0.0,,,,,,,,,,,,,,0.0
CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,CID1214281,,0.0,,0.0,,,0.0,,0.0,,0.0,,,,,0.0,0.0
Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1,CID5308036,1.0,,0.0,0.0,,0.0,,,,,,,,,,,
CCOc1ccccc1N(CC)C(=O)Cn1ncc2c(=O)oc3ccccc3c21,CID5308031,,,0.0,,,,,0.0,,0.0,,,,,,,
CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,CID5308033,,,,,,,,,,,,,,,,,0.0
CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C)c2)CC1,CID901951,,,,,,0.0,,,,,,,,,,,
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(Cl)cc1,CID1211170,,,,,,,,,,,,0.0,,,,,
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2,CID2227723,,,0.0,0.0,,,,,,,0.0,,,,,0.0,
CCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccoc1C,CID654990,0.0,0.0,,,0.0,,,,,,,,,,,,
C=CCn1c(SCC(O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1,CID654999,0.0,,,,0.0,,0.0,0.0,,,,,,,,0.0,0.0
Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1,CID654998,0.0,,,0.0,,,,0.0,0.0,0.0,0.0,,,,,0.0,
CN(C(=O)Cc1ccccc1)n1cnnc1,CID1214462,,,,,,,,,,,,0.0,,,,,
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1,CID1214467,,,,,,,,,,,,,,,0.0,,
CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1,CID658502,0.0,0.0,0.0,,0.0,,0.0,,0.0,,,,,,,,
N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1,CID2086442,,,,,,,,,,0.0,,,,,,,
CCC(=O)Nc1ccccc1-c1nnn(CC(=O)N2c3ccccc3CC2C)n1,CID650750,,0.0,,,,,,,,0.0,,,,,0.0,,