smiles stringlengths 1 3.53k | augmented bool 2
classes |
|---|---|
CNC(=O)c1nc(C)c(C)c(N2CCC(NCC3(OC)CCCC3)C2)n1 | false |
C(CCC1C(O)([P+](=O)O)CCC1)(C(C)(C)C)=O | true |
O=C(Cc1c[nH]c2ccccc12)N1CCC(F)(C(=O)NCc2ccccc2)CC1 | false |
CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2 | false |
CC(C)N([SiH2]CC[SiH2]N(c1ccccc1)C(C)C)c1ccccc1 | false |
ICOc1ccccc1C(=O)CN1C2(N=C(C1=O)c1ccc(Cl)cc1)CCCCC2 | true |
CC1(C)c2cc3ccccc3cc2-c2c1ccc1c2c2ccccc2n1-c1ncc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cn1 | false |
COC(=O)C(C)(C)C(O)c1cccc(I)c1 | false |
Nc1nc(C#CCC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc2c1ncn2C1OC(CO)C(O)C1O | false |
C=Cc1cccc(N=CC)c1 | false |
CN(CC(=O)NCCc1cccc2ccccc12)c1ccccc1 | false |
CC(C)C(O)CCCc1ccncc1 | false |
Cc1ccc(Br)c(C(=O)Nc2ccnn2C)c1 | false |
CN=C(NCCCCSC)NCC(c1ccc(C)o1)N1CCCC1.I | false |
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)C=C2c3ccc4cc(OC(=O)CC)ccc4c3C(=O)CC21C | false |
COc1cc(C(=O)N(C)Cc2cccc(N)c2)ccc1F | false |
CSCCN(C)S(=O)(=O)c1ccc(CCCl)cc1 | false |
CN(CC1CC1)c1ncc(C#N)cc1N | false |
O=S([O-])C(F)(F)C(F)C(F)(F)F | false |
Cc1cc(C)cc(C(=O)Nc2c(C)cccc2C(=O)O)c1 | false |
COCCN(Cc1c(F)cccc1Cl)C(=O)CCl | false |
CC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 | false |
O=C(O)CN(C(=O)CCNC(=O)c1ccc2ccccc2c1)C1CC1 | false |
COc1ccc(CN2CCCC(c3ccncn3)C2)cn1 | false |
CNC(C)c1ccc(OC)c(CN(C)CC(F)F)c1 | false |
CN(c1nccs1)C1CN(C(=O)OC(C)(C)C)C1 | false |
COCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1 | false |
CC(C)C(NCc1ccc[nH]1)C(N)=O | false |
CC(C1C(N=C(S1)c1ncccn1)CC)=O | true |
O=C(NCCCc1ccc(O)cc1)Oc1ccc(N(CCCl)CCCl)cc1 | false |
Cc1noc(C)c1S(=O)(=O)N1CC(n2ncc3c(N)nc(N)nc32)Cc2ccccc21 | false |
CC=CCCC1CCC(N)CC1 | false |
CCOC(=O)c1sc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1C | false |
C=C(CC(CCC(N=C(N)CC)=Nc1ccc(C(C)C)cc1C)C(C)CC)CN1CCCC1.C=O.CN.NC=O | false |
CCOc1ccc(CN2CC(c3nc(-c4cccc(OCC)c4)no3)CC2=O)cc1 | false |
CCOC(=O)C1=C(COC(=O)C2CC3CCCC(C2)C3=O)NC(=O)NC1 | false |
O=[N+]([O-])c1ccn(O)c(=NCCCCCCCCCCN=c2cc([N+](=O)[O-])ccn2O)c1 | false |
c1ccc2cc(-c3ccc4cc(-c5ccc6oc7ccc(-c8ccc9cc(-c%10ccc%11ccccc%11c%10)ccc9c8)cc7c6c5)ccc4c3)ccc2c1 | false |
O=C(O)NNc1ccc([N+](=O)[O-])cc1 | false |
C(C1CCCN(C(=O)c2ccc(C#CCO)cc2)C1)C | true |
O=C(c1cc2ccc(-c3nccc(NC4C=CC(c5cn[nH]c5)=CC4)n3)cc2[nH]1)N1CC(=NO)C1 | false |
CC1OCCC1CNC(=O)c1sc2cnccc2c1N | false |
COc1cc(C(=O)N(CCN(C)C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1OC | false |
O=C(O)CN1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S | false |
c1cc(SCO)ccc1C.[Ac] | true |
CCN(C(C)C(=O)NCCC(C)C)c1ccc(N)cc1 | true |
COc1ccc2cc(O)c(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2c1 | false |
[C-]#[N+]c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-c2ccc3c(c2)c2cc(-c4cccc5c4oc4ccccc45)ccc2n3-c2ccccc2)c1 | false |
COc1ccc(N=[N+]=[N-])nc1Oc1ccc(C(C)C)cc1 | false |
CN(C(=O)CCC(=O)O)c1nc(-c2ccccc2)cs1 | false |
C(C(C)Nc1c(C(=O)OC)cc(N)cc1Cl)S(C)(=O)=O | true |
CC(C)c1ccc(C(C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 | false |
C1N(Cc2c(Cl)cccc21)C(=O)OC1CN(C(C(C(C)(C)C)Cc2cccc(c2)S(=O)(=O)N2CCOCC2)=O)C(C1)C(=O)CC1(C(=O)NS(C2CC2)(=O)=O)CC1CC | true |
CC(=O)NC1CN(C(=O)c2ccnc(C)n2)CC1O | false |
CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCc2sccc2C)cc1 | false |
C=C(C)CN1CCC(NC(=NCc2nnc(C)n2C)NCc2cccs2)CC1 | false |
COC(=O)c1c(F)cc(C#N)cc1F | false |
Cc1ccccc1C(=N)COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1 | false |
COCCOc1ccc(NC(=O)C2CCC(C(=O)O)O2)cc1Cl | false |
CN=C(NCC1CCN(CCOC)CC1)N1CCC2(CCC2)C1 | false |
CC(=O)c1cccc(NC(=O)c2cc(NC(C)C)nc(C)n2)c1 | false |
CCn1c(CO)nnc1-c1c(F)cc(Br)cc1F | false |
CCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-] | false |
C1C(C(=O)N(CC(C)C)Cc2ccc(OS(=O)(CC)=O)cc2)CCCC1 | true |
OCC1C(F)C1c1ccc(F)cc1 | false |
COc1ccc2c(c1OC1CCNC1)CCC2 | false |
C1(CCN(C1)Cc1ccc(C(Nc2cccc(c2Cl)-c2cccc(NC(c3ccc(cn3)CN3C(=O)OCC3)=O)c2C)=O)nc1)O | true |
CC(C)(C)OP(=O)([O-])NC1CCNCC1 | false |
O=C1c2oc3ccccc3c(=O)c2C(c2ccc(Cl)cc2)N1CCO | false |
COc1ccc(O)c(C=CCCCC(=O)NCCC(=O)NCCCCCCO)c1 | false |
C1C(C(C)C)OCCC1CC(=O)N1CCCC(C)C1CCO | true |
COc1ccc(C(CC(C)C)NC(=O)C(C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 | false |
CC1(C)OCC(C(O)C(O)C(=O)c2ccco2)O1 | false |
N1(CCCNCC1)C1(C(N)=O)CCC(C(C)C1)C | true |
CCC(C)NC(=O)C(C)NC(=O)Nc1ccccc1CN1CCNC1=O | false |
CC(C)N1CCCC2(CCNC2)C1.Cl | false |
CCCOCCn1c(=O)c(NCC(=O)NC(C)C)nc2ncc(-c3ccc(OC)nc3)cc21 | false |
CC1CCC(Nc2ccc(N)c(N)n2)CC1 | false |
CCOC(=O)c1cnn(C)c1NC(=O)c1c2c(nc3ccccc13)CCN(CC)C2 | false |
Cc1ccc(Oc2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 | false |
CC.c1(Br)cccc(-n2nc(C(=O)OC)cc2OC)c1 | true |
ClCCc1nc2ccc(Br)cc2n1Cc1ccc(Br)s1 | false |
O=C(c1cccc(c1)NC(=O)c1sccc1)OC(C(Nc1c(Cl)c(ccc1)Cl)=O)C | true |
CSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O | false |
CCc1c(C)nc(-c2cncc(Br)c2)nc1Cl | false |
O=C(c1ccc(F)cc1)c1cc(I)ccc1Br | false |
O=C(C=C1CCOc2cc(OC(F)(F)C(F)F)ccc21)Nc1cccc2c1CC(O)CN2 | false |
CC(CCN)SCC(=O)N(C)C | false |
c1(cc(C(N)C)ccc1OC)-c1cccnc1 | true |
COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(F)c2)cc1 | false |
CCOC(=O)C(C(=O)OCC)N(c1ccc(S(=O)(=O)O)cc1)S(C)(=O)=O | false |
Cc1ccc(C(C)Nc2cccc(Br)n2)o1 | false |
CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CCCCC3)cc2)C1 | false |
c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)ccn1 | false |
CC(C)Oc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccccc3F)C2=O)cc1 | false |
Cc1ccsc1C(=O)N1CCC2COC(CN3CCCC3)C2C1 | false |
C=CC1(C(=O)O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 | false |
C(=O)(Nc1c(cc(-c2nc3ccc(cc3[nH]2)CC(N=[N+]=[N-])=O)cc1)F)Nc1ccc(-c2nc3ccc(CC(N=[N+]=[N-])=O)cc3[nH]2)cc1F | true |
Clc1nccn2c(C3CCC3)nc(-c3ccc4ccccc4n3)c12 | false |
c1ccc(C(C)(C)C)c(c1)OCc1nnc(CCl)o1 | true |
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