smiles stringlengths 7 778 |
|---|
COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1 |
Cc1cc(NCc2cnccc2C)c(C(=O)[O-])c(C)[nH+]1 |
CC[NH+](CC(=O)N1CCN(c2ccc(OC)cc2)CC1)Cc1cccs1 |
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC |
CCOC(=O)C1CC2CC(C1N(Cc1ccccc1)C(=S)Nc1cccc(OC)c1)C2(C)C |
CC[NH+](CC)Cc1ccccc1CNC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C |
COCC[NH+](CCOC)C1=C(Sc2nc(C)cc(C)n2)C(=O)N(c2ccc(F)c(Cl)c2)C1=O |
COc1ccc2c(c1)C(=O)N(CC(NC(=O)NC=O)c1ccc(c3ncnc4c3ncn4CC3CC3)cc1)C2 |
Cc1cccc(NC(=O)COC(=O)CSCc2ccc(Cl)s2)c1C |
O=C(Nc1ncn[nH]1)C1CCOc2ccccc21 |
CCc1nc(=O)cc(NC(C)c2cccc(F)c2)[nH]1 |
CC[NH2+]Cc1cc(Oc2ccc(C)cc2C)ccn1 |
CCOC1CC([NH3+])(C(=O)NCC(C)CC)C1(C)C |
C=CCn1c(SC(C)C(=O)Nc2ccc(Br)cc2)nnc1C1COc2ccccc2O1 |
CCC(F)(C[NH3+])c1ccc(C(F)(F)F)cc1 |
Nc1nc(Cl)nc(Nc2cccc(I)c2)n1 |
CC(CNc1nc(NN)ncc1Br)c1nccs1 |
CCCCCOC(=O)C(C)(C)C |
Cc1c[nH+]c(C2CCC2)n1CCC1CCN(C(=O)COc2ccccc2)CC1 |
CCc1ccc(C2CC(C(=O)Nc3ccccc3)CN(C(=O)N3CC[NH+](C)CC3)C2)cc1 |
CCCN1CC[NH2+]CC1N=C(N)N |
CC(C)(C)c1ccc2c(c1)N(Cc1nc(c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2 |
O=CC=CCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |
CC(C)n1c(C2CCCC[NH2+]2)nc2cc(Br)ccc21 |
CCCCC(C)C(=O)OCCC |
CCNC(=O)C[NH+](C)Cc1ccc(Br)s1 |
CCS(=O)(=O)c1ccc(NC2CC=CCC2)cc1 |
[NH3+]Cc1cc(F)cc(COC(C(F)(F)F)C(F)(F)F)c1 |
CC(=O)c1ccc(C#N)cc1N1CCCC1 |
CC[NH2+]C1CC2CN(CC)C(=O)c3c(OC)c(=O)c(C(=O)NCc4cc(I)c(F)cc4F)c1n32 |
C=CCC1(C)C[NH+](C)CCC1C |
CCC1(C(Br)Cc2ccc(Br)cc2)CCCC1 |
CCCCCC([NH3+])c1ccccc1OC |
Cc1ccnc(N(CCC[NH3+])Cc2cccnc2)n1 |
COc1ccccc1C(=O)N1CC[NH+](C(C)c2cccs2)CC1 |
CC1CC(C[NH2+]CC2(C)CCCO2)CC[NH2+]1 |
Cn1cc(Nc2nc(Cl)nc3nc[nH]c23)cn1 |
NC(=[NH2+])c1ccc(C[NH2+]C(CCCCNC(=O)OCc2ccccc2)C(=O)C(CCC[NH+]=C(N)N)NS(=O)(=O)Cc2ccccc2)cc1 |
C=C(OCC)C(C)(C)Br |
Cc1c(NCCOCCO)cccc1[N+](=O)[O-] |
[NH3+]CCC(O)c1ccc2c(c1)OCCO2 |
C1CCC(=C2CC(=C3CCCC3)CC(=C3CCCC3)C2)C1 |
CN(C)c1cccc(NC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)[O-])c1 |
Cc1ccc2nc(c3cccs3)c(Nc3ccccc3)n2c1 |
O=C([O-])C1CCC(=O)N1Cc1cccc(F)c1Br |
CCNC(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)=[NH+]CC1CCC[NH+](CC)C1 |
O=[N+]([O-])c1cc(F)cc(NCC2COCCO2)c1 |
CCc1c(C)c2cc3nc(c(C)c3CC)c(C#CCCCC(=O)ON3C(=O)CCC3=O)c3[nH]c(c4c5nc(cc1n2)c(C)c5=C(O)C4)C(CCC(=O)OCc1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c1)C3C |
COCCc1cccc2c(NN)cc(CC(C)C)nc12 |
CCCCCC(O)C=CC1C(O)CC2OC=C(C(F)CCCC(=O)[O-])C21 |
Cc1nn(c2nccnc2C(N)=[NH2+])c(C)c1Br |
CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O |
COc1ccc(C(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)C(=O)[O-])cc1F |
COc1ncc(NC(=O)C2CCCC2)c(N(C)C)n1 |
CCc1ccc(c2csc(Cc3nc(c4ccc(OC)cc4OC)no3)n2)cc1 |
CCC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)ccc2NC(C)=O)c1 |
CCOc1cn(CC(=O)N(CC[NH+](CC)CC)Cc2ccc(c3ccc(C(F)(F)F)cc3)nc2)c(SCc2ccc(F)cc2)nc1=O |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2cccc(Cl)c2)n1 |
O=[N+]([O-])c1cnc(OC(F)F)c(n2nccn2)c1 |
Cc1nc(c2cccc(NC(=O)C(C[NH3+])C(C)C)c2)n[nH]1 |
Nc1cccc(NC(=O)CC[NH+](CCNC(=O)CCN(CCC(=O)NCC[NH+](CCC(=O)Nc2cccc(N)c2)CCC(=O)Nc2cccc(N)c2)C(=O)CCCCC2SCC3NC(=O)NC32)CCC(=O)Nc2cccc(N)c2)c1 |
CC(CCc1ccco1)Nc1cc([N+](=O)[O-])cc(NN)n1 |
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(c3sc4ccccc4c3Cl)o2)c1C |
Cc1ncsc1C[NH+](C)Cc1cc(Cl)ccc1[N+](=O)[O-] |
Cc1ccc(F)cc1NC(=O)c1cccc(C)c1NC(=O)C(NC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCCC3)ccc2Cl)CC1)C(C)C |
CC(C)(C)NS(=O)(=O)c1ccccc1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O |
CCC=CCC=CCC=CCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCC[NH+]3CCN(c4cccc5sccc45)CC3)cc21 |
O=C(CBr)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1 |
Cc1ccc(OCCCN2C(=O)C=CC2=O)c(C)c1 |
CC(C)(C)NC(=O)CNS(=O)(=O)c1c(F)cc(N)cc1F |
O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCCN(C(=O)c2ccoc2)C1 |
CC(C)CC1(C[NH2+]CCCc2ccc(N)cc2)CCCC1 |
CCc1cc(Br)ccc1NC(=O)C=Cc1cccs1 |
CCOCCCC(=O)NC1CCC(C)C1 |
O=[N+]([O-])c1ccc(Cl)cc1n1cc(CO)nn1 |
Cc1cc(C(=O)[O-])c(O)c(OC(F)(F)F)n1 |
COc1ccccc1COc1cc(C)c2c(c1)OC(=CC=Cc1ccccc1)C2=O |
Nc1cccc2c1CCCN2CC(=O)NC(=O)NCC(F)(F)F |
COC1CCCC2=CCC(=O)N=C21 |
CC(C)c1cc2cc(C(C)C)c(S(=O)(=O)[O-])cc2cc1C(C)C |
COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc2c1OCCO2 |
CCOc1ccc2sc(C[NH3+])nc2c1 |
Cc1ccc(Cn2c(=O)c3cc(N(C)C)ccc3cc2c2ccc(N)cc2)c(C)c1 |
Cc1c(CNC(=O)C2CCC[NH2+]C2)oc2ccccc12 |
CCC1CCC(NOC)CC1 |
CCOCc1cc(Nc2cc(Nc3ccccc3C(=O)NC)c(Cl)cn2)n(C(C)C)n1 |
CC[NH2+]C1CC2CCC(C1)[NH+]2CC1CCS(=O)(=O)C1 |
CCOC(=O)Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3OC)C2c2ccccn2)cc1 |
CC(C)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)[O-] |
COC(=O)c1sccc1S(=O)(=O)N1CC(C)c2ccccc21 |
Nc1nc2c(s1)CC[NH+](CCCc1ccccc1)CC2 |
CCC[NH2+]Cc1ccc(OC)cc1OCc1cncs1 |
CCNC(=[NH+]Cc1cccc(C[NH+](C)CC)c1)N1CCN(c2ccccn2)CC1 |
COCCNC(=O)NCC(c1ccc(C)cc1)c1c[nH]c2ccccc12 |
[NH3+]CCC(=O)NCc1nc(c2ccccc2)no1 |
Cc1c(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N(C)C)ccc3Cl)CC2)cccc1C(=O)Nc1ccccc1 |
CCCCCCCC(I)(I)OC(=O)C=CC(=O)[O-] |
COc1ccc2c(C[NH2+]Cc3ccccc3F)c(C(=O)[O-])n(Cc3ccccc3C)c2c1 |
CC(NC1CCS(=O)(=O)C1)c1cn[nH]c1 |
C=C(C)CNc1ccc(CC(=O)OCC)cc1 |
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