smiles stringlengths 3 3.54k | augmented bool 2 classes |
|---|---|
CCOC(=O)C1=C2CCCOCc3ccc(cc3)COCCCC1=C2C(=O)OCC | false |
N(c1c(c2c(CC3C(C(=O)C4(O)C(C(C(N)=O)C(=O)C([NH+](C)C)C4C3)=O)C2=O)c(c1)F)[O-])CC1CC1 | true |
C(#N)c1ccc(cc1)NC(COCC(=O)NNC(Cc1ccccc1)=O)=O | true |
CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1CN=NN | false |
COC(=O)c1cc(Br)ccc1NC(=O)COc1ccccc1OC | false |
C#CCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1F)C(=O)[O-] | false |
Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N(C)C | false |
CCCCC(CC)C(=O)c1ccc(C2OCCO2)s1 | false |
Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(Br)c1 | false |
[nH]1nc2ccc(C)cc2c1C(F)(F)F | true |
CCc1c(C(O)C[NH2+]C)ccc2c1OCCCO2 | false |
CS(=O)(=O)c1ccc(C(=O)NC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1 | false |
C(c1nnc(N2CCCC(C2)C(NC)=O)o1)[NH2+]C(C)C | true |
CC1(CNc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CCCC1 | false |
c1(C[NH+]2CCN(CC2)C(=O)CC2CCCC2)n(nnn1)-c1ccc(F)cc1 | true |
CCCC[NH2+]Cc1cc(-c2ccccc2OC)oc1C | false |
CCNC(NC(C)Cc1c(C)nn(C)c1C)=[NH+]CCc1cnn(-c2ccccc2)c1 | false |
CC(C)c1nc(N)cc(Nc2ccccc2)n1 | false |
CCN(C(C)=O)C(C)(CCCC(F)(F)F)C(=O)[O-] | false |
[NH3+]CCCNc1ccc(S(=O)(=O)C(F)F)cc1 | false |
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(COC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(O)C(O)CCCCCCCCCCCCCC | false |
O=C(Cc1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 | false |
N#Cc1cnc(N)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12 | false |
CCCC(CC)C(C)(C)CC(C)(C)c1cn(CCC)nn1 | false |
c1ccc(C2CCNc3nnnn32)nc1 | false |
O=S(=O)(OC1C(O)C(C(C([O-])=O)OC1OC1C(COS([O-])(=O)=O)OC(O)C(NS(=O)(=O)[O-])C1O)OC1OC(COS([O-])(=O)=O)C(O)C(OS(=O)([O-])=O)C1[NH3+])[O-] | true |
CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1cccc(C)c1C | false |
C1(N(C(=O)CCCCC=C)CCCOC(C)C)CC(C(=O)NCCO)=CC(Oc2c(cc(C=O)cc2I)OC)C1O | true |
CCCCCCCC(=O)N1CCN(C(=O)C(NS(=O)(=O)c2c(C)cc(C)cc2C)C(C)CC)CC1C | false |
COc1ccc2nc(SCc3ccccn3)[nH]c2c1 | false |
c1(nc(no1)N1CCN(C(=O)c2ccc(cc2F)Cl)CC1)-c1ccccc1 | true |
C[NH+]1CCN(C(=O)Nc2cccc3c2OCO3)CC1c1nc(C2CC2)no1 | false |
Cn1c(C#N)ccc1C(=O)N1CCCCC(C)(C)C1 | false |
Cc1noc(C)c1S(=O)(=O)NC(C)C(=O)Nc1ccc(N2CCSCC2)c(Cl)c1 | false |
O=S1(=O)CCC(C[NH2+]C2CC3CC2C2CCCC32)C1 | false |
OCC(N(c1c(ccc(C(=O)[O-])c1)[N+]([O-])=O)C)(C)C | true |
COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NCCC(C)O | false |
CC1(c2cncn2CCCC2CCCC2)CC[NH2+]C1 | false |
CCc1cnccc1-c1ccc2[nH]c(=S)nc-2[nH]1 | false |
C=Cc1cccc(Nc2cc[n+](C)cc2S(=O)(=O)CN(C)C(=O)NC(C)C)c1 | false |
CC[NH+]1CCCC(C(C)Nc2cc(Br)ccc2Br)C1 | false |
Cc1ccc2c(c1)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C | false |
CCOC1CC(NC(=O)C2CC23CCS(=O)(=O)CC3)C12CCCCC2 | false |
c1cc(ccc1CC)-n1c(=O)c2c(nc1SCc1cccc(c1)C)sc(c2C)CCC | true |
C1CN(C(C(F)(F)F)C)CC[NH+]1C1CCCC1 | true |
O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(OCC2CCCO2)c1 | false |
CC1C[NH+](Cc2ccc(F)cc2)C(C)CN1C(=O)COc1cc(Cl)ccc1NC(=O)NCC(=O)[O-] | false |
C=C(C)C(=O)OC12CC3CC(C#N)(C1)CC(C(=O)OC)(C3)C2 | false |
COc1ccc(-c2sc3ccccc3c2CC(F)(F)F)cc1 | false |
O=C([O-])c1cccc(COc2cccc(C(F)(F)F)c2)n1 | false |
Fc1c(F)c(OC(COC2CCC(CC2)C2CCC(OC2)C2COC(CCC=C)CC2)(F)F)ccc1OCC | true |
OC(C[NH+]1CCCC(C1)C(=O)Nc1ccccc1)COCc1ccccc1Cl | true |
COCC[NH2+]CC(C)c1ccc(N(C)c2ccc(Oc3nc(=O)c4ccncc4[nH]3)cc2)cc1 | false |
O=C(Cn1nnc(COc2ccccc2)n1)OCc1cc2ccccc2nc1Cl | false |
Cc1noc(NS(=O)(=O)c2sccc2CC(C)c2ccccc2)c1Br | false |
O=C(NC(NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl)c1ccco1 | false |
CC(Cc1ccc(O)cc1)[NH2+]C1CC1C | false |
O=C(Cn1cncn1)N1CCC(Oc2ccccn2)C1 | false |
CCC1(CC)CN(c2ncnc3cccc(C)c23)CCS1=O | false |
Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C)C(=O)Nc4ccc(Cl)c(C(=O)NCC(C)C)c4)CC3)c(C)c2)cc1F | false |
COC(=O)CC(NC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)OC | false |
COC(=O)C(N=[N+]=[N-])C(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1cn(C(=O)OCc2ccccc2)c2ccccc12 | false |
CCC1CCCC([NH3+])(Cc2cc(Cl)ccc2F)CC1 | false |
CCCC(CCC)Nc1ccc(-n2ccnc2)nc1 | false |
COc1ccnc(COC(C)(C)C)c1 | false |
CC1(c2ccc3c(c2)OCCCO3)OCCO1 | false |
Cc1cc(NN)ccc1C(=O)N(C)C1CCC(C)(C)CC1 | false |
CC1(Cn2ccc3c(C(=O)N(C4CC4)C4CCc5[nH]ncc5C4)cccc32)COC1 | false |
O=Cc1cn(C(=O)C=CBr)c2ccccc12 | false |
Cc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1 | false |
O=C(NCc1ccc(Cl)nc1)c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F | false |
CN1CC[NH+](NC(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 | false |
Cc1ccc(CC2SC(=C(C#N)C(=O)Nc3ccccc3C)N(c3ccc(C)c(C)c3)C2=O)cc1C | false |
COc1ccc(C=C2C3C=CC2c2ccccc23)cc1OC | false |
C[NH2+]C1CCN(C(=O)c2ccn[nH]2)C1 | false |
COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2=[NH+]CCS2)c1 | false |
CCCC(CCC)=NNC(=O)c1ccc(C)o1 | false |
COc1ccc2nc(SC(C)C[NH2+]C(C)(C)C)[nH]c2c1 | false |
C=C(C)COc1ccc(NC(=O)CNc2cccc(C(N)=O)c2)cc1 | false |
N#Cc1ccccc1CS(N)(=O)=O | false |
Cc1cccnc1C1=[NH+]OC(C)C(=O)N1Cc1ccccc1F | false |
Cc1ccccc1CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc2ccccc2c1 | false |
Cc1ccc(C[NH+]2CCC(c3ccn[nH]3)C2)cc1 | false |
C=C(C)C(=O)Oc1ccc(Br)c(OC(=O)C(=C)C)c1Br | false |
Clc1ccc(-c2[nH]ncc2C[NH2+]Cc2ccccc2)c(Cl)c1 | false |
O=C1CC(NC(=O)c2ccc(O)c(O)c2)CN1 | false |
COc1ccc(C=C(CN(C(=O)OC(=O)NCc2ccccc2)c2cccc(N)c2)c2ccc(C)cc2)cc1OC | false |
Cc1cc(C)c(-c2ccccc2)cn1 | false |
CC(C)[NH2+]Cc1ncnn1CC1CCOC1 | false |
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Oc1ccc(NC(=O)c2cccs2)cc1 | false |
COc1ccc(Cn2cc3[nH]c(-c4c(F)cccc4F)cc(Nc4ccc(N5C(C)CCCC5C)cn4)c-3c2=O)c(OC)c1 | false |
CCCCN1C=CNC1=C1C=CCC(=C2NC=CN2CCCC)N1 | false |
C(C)OC(OC1C(F)(F)C(OC(=O)OCC)OC(C1OC(OCC)=O)c1cc(Cc2ccc(cc2)OC)c(cc1)C(F)(F)F)=O | true |
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CN(Cc2ccc(F)cc2)c2cccc(C(N)=[NH2+])c2)cc1 | false |
Cc1csc2c(Sc3ccc(Cl)cc3)ncnc12 | false |
CCOC(=O)Oc1ccc(C(=O)N(CC[NH3+])C(=O)OCC)cc1 | false |
CC1(C)C(=O)C(C(=O)NCC(=O)[O-])=C([O-])c2cc(-c3ccc(Cl)cc3)ccc21 | false |
Cc1cc(SC(F)(F)F)cc(C(F)(F)F)c1 | false |
CCC1CN(c2ccc(C#N)nn2)CCC1Nc1nc(Nc2cc(C)n(C)n2)ncc1Cl | false |
COC(=O)c1[nH+]c(-c2ccc(CN=O)cc2F)c(F)c(N)c1Cl | false |
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