smiles stringlengths 1 1.9k | augmented bool 2
classes |
|---|---|
CNCc1n[nH]c(C)c1S(=O)(=O)N1CCOCC1(C)C | false |
c1(N=C)nc(NCCO)sc1C#N | true |
CCN(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)C(=O)O | false |
CC(=O)OCC12C(C=C(C)C(=O)C1O)OC1C(O)CC2(C)C12CO2 | false |
CCNC1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | false |
CCCC1CCC(C#N)(Cc2c(Br)c(C)nn2C)CC1 | false |
COC(=O)c1cnc(N2CCCC(N)C2)o1 | false |
P(OCC(C(Nc1ccc(cc1)CCCCCC)=O)N)(=O)(O)O.O=C(C(F)(F)F)O | true |
c1c(ccc(c1)CNCCC)NC(c1nc(C)ccc1)=O | true |
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)cc1 | false |
NCc1ccc2cc(CN(C(=O)O)c3ccc(C(=O)NO)cc3)ccc2c1 | false |
C=CCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)C1=O | false |
Cc1ccc(C2Nc3ccc(C(=O)[O-])cc3C3C=CCC32)cc1 | false |
Oc1ccc(-c2csc(Cc3cccc4ccccc34)n2)cc1O | false |
CCCC(=O)NCCc1ccc(CO)cc1 | false |
CC(NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-n2ccnc2)cc1 | false |
CNC(C)c1cccc(SCC2(O)CCCC2)c1 | false |
c1c(NC(=O)OC(C)(C)C)ccc(NCCC2CCCCC=2)n1 | true |
O=C1CCCC(O)=C1c1ccc2cc(-c3ccc([I-]C45CC6CC(CC(C6)C4)C5)cc3)ccc2c1 | false |
O=C(COc1ccccc1)NCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 | false |
Cc1sc(C(C)N(C)C)nc1-c1ccc(C(=O)NC(C(=O)N2CC(F)C3OCC(=O)C32)C(C)C)cc1 | false |
c1(nc(C)c2c(n1)n(Nc1ccccc1)c(n2)-c1cc(C)ccc1)-c1ccccc1 | true |
CC(C)C(=[N-])c1cncnc1N | false |
COc1ccnc(CSCC(C)(C)N)c1OC | false |
[N-]=[N+]=NC(ON1CCC(=NO)C1)C(=O)c1ccc(-c2ccccc2)cc1 | false |
CCCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NC(C)CC)CC3)cc2)cc1 | false |
O(C)c1cc(C=Cc2c(n(Nc3ccc(cc3)[N+]([O-])=O)c([nH]n2)=O)=O)ccc1O | true |
CC(OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)NC(C)(C#N)C(C)C | false |
CC(C)Cn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1 | false |
Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C4CC4)CC3)C2=O)c(C)c1 | false |
Cc1nc(Nc2ncc(Cl)s2)cc(N2CCN(CCC(=O)c3ccccc3)CC2)n1 | false |
CCCc1sc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1CC | false |
COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)cc1OC | false |
CCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4c3cccc4)ccc2-c2ccc(-c3ccc4-c5ccc(-c6c7c(c(c8ccccc86)-c6c8ccccc8c(c8ccccc68)-c6ccccc6)cccc7)cc5C(C)(c4c3)CC)cc12 | true |
CC1(C2CCC3C4C(O)CC5CC6(CCC5(C)C4CCC32C)OCCO6)OCCO1 | false |
O=S(=O)(NC1CCN(C2CC2)C1)c1cc(Br)cnc1Cl | false |
C(C)n1c(C)c(C)c[n+]1C | true |
CCC(C)(C)CCC(C)(CCC(C)(C)C1(C)CCC2C(C)(C)C(=O)C(C#N)=CC2(C)C1CC(C)=O)CC(=O)O | false |
Cc1csc2c1C=CI=C2 | false |
Cc1cc(CNC(=O)N2CC(C)CC(C(=O)O)C2)ccc1F | false |
CC1(CP(=O)(O)O)CCCCC1 | false |
CCNC(=O)Nc1ccc(-c2ccc(C(=O)OC)cn2)cn1 | false |
CCCN(CCC)Cc1ccc(C(=O)NN)cn1 | false |
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1 | false |
CC1ON(Cc2ccccc2)C(c2ccccc2Cl)C1C=O | false |
OCC1(CCC23C(CCC4C3(C)CCC3OCC43C)CC1C2)O | true |
CCCCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C2C(=O)c3ccccc3OC2c2ccccc2)cc1 | false |
O=S(=O)(O)O.c1ccc(Oc2ccccn2)cc1 | false |
CC(=O)c1ccc(-c2ccc(-c3cc(NC(=O)CC4CCCCC4)sc3F)cc2)cc1 | false |
OC(=O)C1COCC1N(C(=O)Cc1ccccc1OC)C | true |
C(=O)(c1ccc2c(ccc(c2)Br)c1)Nc1cc2ncccc2cc1 | true |
CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F | false |
CC1C(C(C)(C)O)C(CCn2cc(C(O)c3ccccc3)nn2)OC12C(=O)N(Cc1cccc(N3CCCCC3=O)c1)c1ccccc12 | false |
c1(ccc(cc1)N1CCCCC1)NC(=O)CNc1cc(c(OCC(F)(F)F)cc1)C#N | true |
ClCc1ccc(-n2cccn2)nn1 | false |
COc1ccccc1NC(=O)NCc1cc(Br)cs1 | false |
CNC(=O)n1cnc(OC(=O)C=S(=O)=O)n1 | false |
Cc1c(F)cccc1NCc1ccc(Cl)cc1 | false |
FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1ccc(Br)nc1 | false |
CC#CCCC(CCOc1ccccc1)NCCC | false |
Cc1cc(C(=N)c2cc3c(cc2N)NC(=O)N(C2CCN(CC(F)(F)F)C2)C3)ccn1.c1ccsc#1 | false |
Cc1ccc(NC(=O)c2cccc(C(=O)NC(C)c3ccccc3)n2)c(C)c1 | false |
CC(O)C(O)=O.C(CCCC)CCCCCCCN | true |
CCOC(=O)C1C(C2CCCCC2)N1C(c1ccccc1)c1ccccc1 | false |
CN=C(NCCC1CCN(C)CC1)NCC(C)(C)c1cccs1 | false |
O=[N+]([O-])c1ccc(-c2c3ccccc3c(Br)c3ccccc23)cc1 | false |
CCCc1cc2sc3c4c2cc1CC(CC)(C4)[N+]1=CC(c2ccccc2)CC=C31 | false |
c1(CC(C)C)ccc2c(cc(-c3cc(ccc3)-c3cc4CCc5ccc(CCc3cc4)cc5)nc2)c1 | true |
COc1cc(OC)c(OC)cc1C=NN1CCN(Cc2ccc(C)cc2)CC1 | false |
C=CCc1cccc(CC=C)c1COc1ccc(O)cc1 | false |
CC(C)c1cc(Br)ccc1OCc1cc(N)ccc1Cl | false |
Cc1nnc(SCc2c(C(=O)Nc3ccc(NC(=O)NC4CC4)cc3)oc3ccccc23)s1 | false |
CCCCOc1ccc(-c2c(C)c(C)c(-c3ccc(OCC)c(F)c3F)c(C)c2C)c(F)c1F | false |
O=C(OC1CCCC1)c1cc(F)ccc1[N+](=O)[O-] | false |
CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O | false |
c1(F)cc(C2(CC2)CC(O)=O)cc(Cl)c1Br | true |
CCNC(=NCc1ccc(CN2CCCC2)cc1)NCc1ccccc1CO | false |
C(CCC(CCC)NC(=O)c1nc2n(CCCN2)c1)C | true |
CC(=O)Nc1ccc(C)c(NC(=O)N2CC3(CCOCC3)C2)c1 | false |
NC1(C(=O)Nc2ccc(-c3ccccc3)cc2)CCC1 | false |
CCCNC(=O)C(C)Sc1nnnn1-c1ccc(C)cc1C | false |
CCOc1ccc(-c2csc3ccc(N=[N+]=[N-])cc23)c(C)c1 | false |
CCCc1ccc(C(CC)CCSC#N)s1 | false |
CCSc1ccc(C(O)CCc2cnn(C)c2)cc1 | false |
Cc1ncc(CN=C(N)NC2CC2)s1.I | false |
CCOC(=O)C(C)(CC(O)c1cccc(OC)c1)C(=O)O | false |
CCc1noc2ncc(C(=O)NCC3CCCNC3)cc12.Cl | false |
c1nc(ccc1)C1NC(=S)N(CC2OCCC2)C1c1c(C)n(CCCN2CCOCC2)c(c1)C | true |
CC(O)CCCNC(=O)Cn1cnc2ccccc21 | false |
CCC(Oc1ccccc1)c1nnc(NC(=O)Cc2ccccc2)s1 | false |
C(Cc1ccc([N+](=O)[O-])cc1)(=O)N(CCN(CC)CC)c1sc2c(n1)ccc(F)c2 | true |
Clc1cc(ccc1)N=C(c1cccc(c1)[N+]([O-])=O)NO | true |
COc1ccc(Cc2nc(NCCN3CCCC3C)nc(C(Cl)(Cl)Cl)n2)cc1 | false |
Clc1nnc(cc1NC1CCCCC1)Cl | true |
CC(CN)CC(=O)NCC(C)N1CCCC1 | false |
Cc1nc2cnc3[nH]ccc3c2n1C1CCC(C(C)(C)O)CC1 | false |
C1(CCCN(C1)C(CN)c1c(nn(c1)C)CC)CC | true |
NC1CCCCC1Nc1ncc(C(=O)O)cc1[N+](=O)[O-] | false |
C(C(N)CNc1nc(ncc1)-c1c(ccc(c1)F)O)C | true |
CCCCCCCCCCCCc1ccc(-c2ncc(OCC(F)CC(C)CCCC)cn2)cc1 | false |
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