smiles stringlengths 11 133 |
|---|
Cc1ccc2c(c1)sc1c(=O)[nH]c3ccc(C(=O)NCCCN(C)C)cc3c12 |
O=C(NCCN1CCOCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CC(=O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21 |
COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)c1 |
COC(=O)c1nnn(CC(=O)C(CC2CCNC2=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O)c1C(=O)OC |
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C1=O |
COc1nc(=Nc2ccc(Cl)cc2)sn1C |
CC(C)(C)OC(=O)NC(Cc1ccc2cc(O)ccc2c1)C(=O)O |
COc1cc(N2C(N)=C(C#N)C(c3ccccc3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC |
CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C |
CC(C)CC(C=O)NC(=O)C(COCc1ccccc1)NS(C)(=O)=O |
O=C(NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1)C1CCC1 |
COc1cc(O)ccc1C=CC(=O)OCCCc1ccccc1O |
O=C1C=CC(=Nn2cccc2)C=C1 |
NC(CCC(=O)Nc1ccccc1-n1cccc1)C(=O)O |
Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 |
CC(=O)NNC(=O)CC(O)(c1ccccc1)c1ccccc1 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C=O)c3)c(F)c21 |
CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc1 |
CCOC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21 |
O=C(NC1CC1)c1ccc(-c2nc3ccccc3o2)s1 |
O=c1c2cn[nH]c2c2cnc(-c3ccccc3CNC3CC3)cc2n1CC(F)(F)F |
CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2O)n3Cc2ccc(OC)c(O)c2)n1 |
CC1(CSc2ccccc2)CC(=O)N1 |
CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1 |
O=C(O)COc1ccc(NC(=O)C(=O)Nc2ccccc2Cl)cc1F |
COc1ccccc1NC(=O)Nc1ccc(-c2ccc(-c3nc4cccc(C)c4[nH]3)s2)cc1 |
CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 |
COc1cccc(CNC(=O)c2ccc(C3SCCS3)cc2)c1 |
Cc1ccc(OCC(C)NS(C)(=O)=O)cc1C |
NC(S)=NN=Cc1ccccn1 |
Oc1cc(Nc2ccc3c(c2)CCC3)nc(O)n1 |
Cc1ccc(Cn2nc(C(=O)NN3CCOCC3)c3c2-c2c(C)csc2C3)cc1 |
O=C1CC(c2ccccc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 |
O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O |
CCC1COc2c(-c3cc(C)nc(C)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
O=C(NCC(c1cccnc1)N1CCOCC1)c1cccc(Cl)c1 |
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2[nH]1 |
O=C(COC(=O)COc1ccccc1)Nc1cccnc1Cl |
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(OC(=O)NCC)C(C)(C)C5CCC43C)C12 |
CC1CCC2C(CC(C(=O)O)C(=O)O)=C(C(F)(F)F)OC3OC4(C)CCC1C32OO4 |
O=C(O)C1Cc2c(ncn2CCC23CC4CC(CC(C4)C2)C3)CN1C(=O)C(c1ccccc1)c1ccccc1 |
C#CCOc1c(Cl)cc(NC=NOC)cc1Cl |
Cc1nc(C)c(CN2CCN(S(C)(=O)=O)CC2)nc1C |
CC(NC(=O)C(O)C(O)C(=O)N1CC(O)CC1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1 |
O=C(CSc1nnc(O)n1Cc1ccco1)c1ccc2c(c1)OCCO2 |
COc1ccc2c(CN3CCCN(Cc4ccncc4)CC3)n[nH]c2c1 |
O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccccc2-c2cc(O)c(O)c(O)c2)s1 |
CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21 |
O=C(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 |
CC1=C(C(=O)OCCN(C)C)C(c2ccccc2OC(C)C)N2C=C(c3c(Cl)cccc3Cl)SC2=N1 |
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
C1=NCC(C2CC23Cc2ccccc2C3)N1 |
Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC(N)CC(F)(F)C1 |
COCC(C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O |
Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1 |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1 |
O=C(O)C(=O)c1ccc(-c2ccccc2)s1 |
COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1 |
O=c1nc(-c2ccco2)sc(=O)[nH]1 |
CC(C)(C)c1ccc(-c2cc3c4c(nccc4n2)-c2ccccc2C3=O)cc1 |
CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21 |
CCOC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 |
CN(C)C(=O)N1CCCNCC1 |
CN1C2CCC1C(C=CCl)C(c1ccc(Cl)cc1)C2 |
Cn1nc(C(=O)NCc2ccccc2Cl)c2c1-c1ccccc1S(=O)(=O)C2 |
O=[N+]([O-])c1cn(-c2cccc(Cl)c2Cl)cn1 |
CC(C)CC(NC(=O)CCl)c1ccccc1 |
O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(CF)(CC1)CC2 |
O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1F |
O=S(=O)(c1ccc2c(c1)OC1CNCCC21)c1ccccc1-c1ccccc1 |
O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 |
COc1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC |
CCOC1CSc2nc(=O)c(CC)c(Cc3ccccc3)n21 |
COC(=O)C(CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1 |
O=C(CSc1nncnc1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-] |
COc1cc(CO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O |
Clc1ccccc1CN1CCC(Nc2ccc3[nH]ncc3c2)CC1 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cccn3)=CCC12 |
O=c1cc(-c2ccccc2)sc(N2CCOCC2)c1 |
Cc1nn(C)cc1C=NCCOCc1ccccc1 |
CC(=O)Nc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)cc1 |
O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O |
CC1(C)c2[nH]c3cc(Cl)ccc3c2CC23NC(=O)C4(CCCN4C2=O)CC31 |
Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4Cl)CC3)nn3cccc23)n[nH]1 |
CN(C)c1ccc(C(=O)Oc2cc(ON=[N+]([O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 |
CC(=O)OCCN(C)c1cc(SC(C)C)c2nonc2c1[N+](=O)[O-] |
Nc1nc(NCc2ccccc2)c2c(n1)-c1ccccc1CC2 |
CN1Cc2ccccc2CC2(CCN(CCO)CC2)C1=O |
Fc1ccccc1N=C(S)Nn1cnnc1 |
S=C(NCCc1ccncc1)Nc1ccccc1 |
O=C(Nc1ccccn1)c1cn(-c2ccccc2)nc1C(F)(F)F |
C=CC(=O)Nc1cccc(CSc2nc(Nc3cnn(C)c3)ncc2Cl)c1 |
C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1 |
Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2 |
Cc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2C)=C(Cl)C1=O |
COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)CC1 |
OCC1CC(O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 |
COc1cc2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c[nH]c2cc1Cl |
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