smiles
stringlengths 3
3.54k
|
|---|
CCC(C(N)=[NH+]O)[NH+]1CCN(c2cc[nH+]c(C)c2)CC1 |
CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 |
N#Cc1ccc(N2CCN(C(=O)C3CC(c4ccc(O)cc4)NN3)CC2)cc1 |
CCCCOc1ccc2ccccc2c1C1Nc2ccc(C)cc2-c2cc(C)nn21 |
CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCC(C(=O)[O-])C1 |
CCC(Cc1cc(C)ccc1C)C(=O)OC |
O=C([O-])CCSCCOc1ccccc1 |
CCC1(CC)OC(OS(=O)(=O)NC)C(c2c(Cl)cccc2Cl)O1 |
CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC |
COc1ccc(NC(=O)C(Sc2nnnn2-c2ccc(OC)cc2)c2ccccc2)cc1 |
CC=CC(C=CC)(CCCCC(C=CC)(C=CC)C(C)(C)C)C(C)(C)C |
CC(C)c1nc(N)cc(NCC2(O)CCOCC2)n1 |
COc1c(Br)cc(Br)cc1CNc1cc(C)ccc1C |
CC[NH2+]C(c1cncc(C)c1)C1C2CCCC21 |
Cc1noc(C2C(C)OCCN2C(=O)NCCC2=CCCC2)n1 |
CC(C)CC(CC(C)C)Nc1ccc(C#N)cc1F |
COCCN(CCOC)C(=O)Cc1ccccc1S(C)(=O)=O |
Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2C)CC1 |
CNC(=O)NCC1CCSCC1 |
CC(C)C(CC(C)(C)C)c1ccc(CCCCc2cc3sccc3s2)cc1 |
C[NH+](C)C1CCN(c2cccc(N([O-])[O-])c2)C1 |
NC(=O)C1CCCCN1C(=O)C=O |
O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(Br)cc1 |
Cc1ccsc1-c1nc(-c2cccc(C(=O)N3CCCCC3)c2)no1 |
O=C(Nc1cccc(F)c1)c1nnc(COCC(=O)N2CCCC2)s1 |
CC(F)(F)c1ccnn1C1CC[NH2+]CC1 |
NC(=[NH2+])c1ccc(S(=O)(=O)CCN2CCOCC2)cc1 |
O=C(Nc1ccc2cn[nH]c2c1)c1c[nH]cc1-c1ccc(F)cc1 |
CC(C)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)C(=O)[O-] |
Cc1ccc(C=NNC(=O)c2ccc(C)cc2Cl)c(O)c1 |
CCOc1c(N)cc(I)c2sccc12 |
Nc1nc2cc(Cl)c(Cl)cc2n1CC(=O)N1CCCC1 |
Cc1cc(C)cc(C(=O)NCC(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)c1 |
[NH3+]CCc1ccc2cc(B(O)O)cnc2c1 |
CC(C#N)N1CCN(C(=O)c2cc3ccccc3o2)CC1 |
[NH3+]C(CO)c1noc(CSc2ccccc2)n1 |
O=C1NN=C(c2cccs2)C1(O)O |
CNCCNC(O)[NH2+]C1CCC2SSC2CC([NH3+])C1 |
COc1cccc(NC(=O)CSc2cccc(NC(=O)c3ccc(C)cc3)c2)c1 |
COCC[NH2+]Cc1cccc(C)c1OCCCCC#N |
COC(=O)C(C)([NH3+])CSC(C)C(C)O |
CN(C)c1ccc(C(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)cc1 |
Cc1ccccc1C1(CNC(=O)c2cc(C)n(C)n2)CCCCC1 |
O=C(C1CC12CCCC2)N1CCC(C(F)F)CC1 |
O=C([O-])C[NH2+]CP(=O)([O-])OOc1cc(SCl)ccc1SCl |
Cc1cc2sc(NC(=O)c3ccccn3)nc2cn1 |
O=C(NCCN1CC[NH2+]CC1)Nc1ccc2c(c1)OCO2 |
CCC(=O)C(CCCCCCCOc1ccc(OCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC |
CC(C)C[NH2+]Cc1nnc(NCCc2cscn2)o1 |
Cc1nc(C[NH2+]CCOC(N)=O)cs1 |
COc1cc(C=NNc2nnc(Cl)c3ccccc23)ccc1O |
COc1cc(OC)cc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1 |
O=C(NCC1CC1)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1 |
CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(OCCCCO)c(C(F)(F)F)c2)no1 |
CCNc1cc(NCC2CCC[NH+]2CC)nc(C(C)C)n1 |
COC(=O)c1coc(SC)n1 |
COC(=O)CCC=CCC1COC(c2ccccc2Cl)OC1C(=O)[O-] |
CCS(=O)(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1C |
CCOC(=O)c1ncn(C(Br)Cc2ccc(OC)c(OC)c2)c1-c1cccc(F)c1 |
O=C([O-])CC1CN(C(=O)c2ccc3c(c2)CCN3)CCO1 |
CC(C[NH3+])CS(=O)CC(=O)Nc1ccc(F)cc1 |
CC(C[NH3+])N1Cc2ccccc2C1=O |
CCC[NH+]1CC(c2ccc(Cl)nc2)C1 |
CCCCC(C)(CC)C1CC1C |
Cc1c(Cl)cnn1CC(=O)NCCS |
CCC(C)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCC[NH3+])N1C(=O)CCCC(=O)NC(Cc2ccccc2)C1=O |
O=C1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)N1Cc1ccc(OC(F)(F)F)cc1 |
COc1ccc2oc(=O)c(C(=O)N3c4ccccc4Sc4ccccc43)cc2c1 |
CC(C(=O)NC1COc2ccccc2C1O)c1ccc(F)cc1 |
O=C([O-])N(C(=O)C=Cc1cnccc1Oc1ccc([N+](=O)[O-])cc1F)C1CC[NH2+]CC1 |
O=C(NC(Cc1ccccc1)C(=O)[O-])c1cc2cccc(Cl)c2[nH]1 |
C[NH2+]C(C)c1csc(Nc2cccc(Cl)c2Cl)n1 |
[S-]c1ccc2nc(Cl)oc2c1 |
CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Cl)cc2)C(=O)CC1(C)C |
CCc1cnc(C(C)Nc2cc[nH+]c3ccc(Cl)cc23)s1 |
N#Cc1ccc(S(=O)(=O)CCCS(=O)(=O)NCC(O)CO)cc1C#N |
O=c1c(Cl)c(NCC2CCN(CC(F)(F)F)C2)cnn1Cc1ccccc1 |
FC(F)(F)CCCOCCCOCC1CCCO1 |
CCC(CCCC[NH2+]C)C(=O)Oc1cc(C)c2c(c1)CC1C2(C)CCC2C(C)(C)CCCC21C |
CC(C)[NH+]1CCN(Cc2c[nH+]c(-c3cccc4ccccc34)[nH]2)CC1 |
Cc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)c(C)c1 |
CCCNC(=O)CCNc1snc(N)c1C |
CCCNC(=O)NC1CCN(C(=O)Cc2ccccc2C)CC1 |
CC[NH2+]C(C)c1ccc(N2CC=CCC2)cc1O |
NC1=C([N+](=O)[O-])C(N)([N+](=O)[O-])CC([NH3+])=C1[N+](=O)[O-] |
CCCCCCCCCCCCCC(=O)n1cc(CC[NH3+])c2ccccc21 |
CCC(C)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
Cc1nc(-c2ccc(NC(C(=O)NC(C)C)c3ccccc3)cc2)cs1 |
O=C(Cc1cc(=O)nc(SCC(=O)Nc2cccc3ccccc23)[nH]1)NCc1cccs1 |
CCc1nc(NC(=O)C([NH2+]C)c2cnn(C)c2)sc1C |
COc1cccc2c1OC1(C=C2)N(c2ccccc2)C(=S)OC1(C)C |
Cc1cc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])ccc1-n1cnnn1 |
CCOC=CC(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1 |
Cc1cccc(OCC2CCCC[NH2+]2)c1[N+](=O)[O-] |
Cn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+](C)C1CCCCC1)C2 |
Cc1cc(C=CB2OC(C)(C)C(C)(C)O2)cc(C)c1O |
O=C1S(O)(O)c2ccccc2S1(O)O |
CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1 |
C=C1CCC(C)(C)C(C=CC2(C)OCCO2)=C1C |
CCCN(CC1CC1)c1ccc(Cl)cc1C[NH2+]CC(C)C |