smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(c1ccccc1)C1C(c2ccccc2)N1S(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NC(=CC=Cc2ccccc2)C(=O)C(C)(C)C)cc1 | 1 |
Cc1ccc(C2C(C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1c(NC(=O)CSC(=S)N(C)C)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C | 0 |
CCOC(=O)C1(C(=O)OCC)CCCN1C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 | 0 |
N#Cc1nc(Cc2ccccc2)oc1N | 0 |
C=C(C)c1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(CCN2C(=O)c3ccccc3C2=O)oc1N | 0 |
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N | 0 |
COC(=O)c1ccc(-c2nc(C#N)c(N)o2)cc1 | 0 |
N#Cc1nc(CCCCCN2C(=O)c3ccccc3C2=O)oc1N | 0 |
CS(=O)C(C1=NOC(c2ccccc2)C1c1ccccc1)C(O)C1COC(C)(C)O1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CNCC1=Cc1ccc(Cl)cc1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CNCC1=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=C1C(=Cc2ccc(F)cc2)CNCC1=Cc1ccc(F)cc1 | 0 |
Cc1ccc(C=Cc2nnc(NN=Cc3ccc4c(c3)OCO4)nc2O)cc1 | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCO[Si](C)(C)C(C)(C)C | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)n(C)c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(CC#N)Sc1ccccc1 | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(=CC#N)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C(C)OCCN(OC(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(=CC#N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
Cc1cn(C(C)OCCN(O)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC#N | 0 |
Cc1cn(C(C)OCCN(O)C(N)=O)c(=O)[nH]c1=O | 0 |
COc1ccc(C2OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N2OC(C)=O)cc1 | 0 |
[Na+].c1ccc([SH+][GeH2+]2[SH+]c3ccccc3[SH+]2)c([SH+][GeH2+]2[SH+]c3ccccc3[SH+]2)c1 | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Tl-]1([SH+]2)[SH+]c2ccccc2[SH+]1 | 0 |
[Na+].c1ccc2c(c1)[SH+][Sn]1([SH+]2)[SH+]c2ccccc2[SH+]1 | 0 |
[Na+].c1ccc2c(c1)[SH+][Pb]1([SH+]2)[SH+]c2ccccc2[SH+]1 | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Sb+]1([SH+]2)[SH+]c2ccccc2[SH+]1 | 0 |
CC[N+](CC)(CC)CC.c1ccc2c(c1)[SH+][Bi+]1([SH+]2)[SH+]c2ccccc2[SH+]1 | 0 |
CC1=[O+][Co-4]23(NCCN2CCNC(=O)c2cccc4nc5ccccc5nc24)([O+]=C(C)[C-]1C)[O+]=C(C)[C-](C)C(C)=[O+]3.[Cl-] | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(NO)cc21 | 0 |
CCOc1cc2c(cc1O)C(=NNS(=O)(=O)c1ccc(C)cc1)CC1C2CCC2(C)C(O)CCC12 | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2O)cc1 | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=C1NC(NN=Cc2ccccc2)=NC1=Cc1ccccc1 | 0 |
Cc1ccc(C=C2N=C(NN=Cc3ccccc3)NC2=O)cc1 | 0 |
O=C1NC(NN=Cc2ccccc2)=NC1=Cc1ccc(Cl)cc1 | 0 |
O=C1NC(NN=CC(O)C(O)C(O)C(O)CO)=NC1=Cc1ccccc1 | 0 |
Cc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)C(O)CO)NC2=O)cc1 | 0 |
COc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)C(O)CO)NC2=O)cc1 | 0 |
O=C1NC(NN=CC(O)C(O)C(O)C(O)CO)=NC1=Cc1ccc(Cl)cc1 | 0 |
O=C1NC(NN=CC(O)C(O)C(O)CO)=NC1=Cc1ccccc1 | 0 |
Cc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)CO)NC2=O)cc1 | 0 |
COc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)CO)NC2=O)cc1 | 0 |
O=C1NC(NN=CC(O)C(O)C(O)CO)=NC1=Cc1ccc(Cl)cc1 | 0 |
COc1ccc(N=C(C)C(C)=Nc2ccc(OC)cc2)cc1 | 0 |
CC(=Nc1ccncc1)C(C)=Nc1ccncc1 | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=Cc1ccccn1 | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | 0 |
CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=Cc1ccccn1 | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN | 0 |
C(=NN=Cc1ccccn1)c1ccccn1 | 0 |
C=Cc1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(C=Cc2ccccc2)oc1N | 1 |
CC(=O)NCc1nc(C#N)c(N)o1 | 0 |
CC(CCc1nc(C#N)c(N)o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
CC(CCc1nc(C#N)c(N)o1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
CC(=O)c1nc(C#N)c(N)o1 | 0 |
COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1ccccc1 | 0 |
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 | 0 |
COc1cccc(CC2C(=O)NC(=O)NC2=O)c1 | 0 |
O=C1NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C(=O)N1 | 0 |
O=C1NC(=O)C(Cc2cccc(Cl)c2)C(=O)N1 | 0 |
COc1ccc(CC2C(=O)NC(=O)NC2=O)cc1OCc1ccccc1 | 0 |
COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 | 0 |
COc1ccc(CC2C(=O)NC(=O)NC2=O)cc1OC | 0 |
CC(=O)OCCOCN1C(=O)CC(=O)NC1=O | 0 |
CC(=O)OCCOCN1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C1=O | 0 |
CC(C)(C)OC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1 | 0 |
Cc1cn(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
CC1(C)OC2OC(C(COS(=O)(=O)C(F)(F)F)N=[N+]=[N-])C(OC(=O)c3ccccc3)C2O1 | 0 |
CC(=O)NCC1OC2COC(c3ccccc3)OC2C(NC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | 0 |
CC(=O)NCC1OC2COC(c3ccccc3)OC2C2N=C(c3ccccc3)OC12 | 0 |
CC(=O)N1CC(=O)N2C(=O)C(=Cc3ccc(Cl)cc3)N=C12 | 0 |
N=C(N)NCCC(NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | 0 |
COc1ccccc1C(=NOCCC(=O)O)c1cccs1 | 0 |
COc1ccc(C(=NOCCCC(=O)O)c2cccs2)cc1 | 0 |
Clc1ccc(C2=NCON=C2c2ccc(Cl)cc2)cc1 | 0 |
Nc1cnc2c(c1)c(=O)nc1n2CCS1 | 0 |
CCCCSC(=C(C#N)C(N)=O)c1cc2c([nH]1)CCCC2 | 0 |
O=C(OCC1OC(c2nn[nH]n2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 | 0 |
CC1CCC(C(C)C)C(Oc2nnc(C3OC(CO)C(O)C3O)o2)C1 | 0 |
CC(=O)OC1CCC2(C)C(=CC(c3ccc(O)cc3)C3C2CCC2(C)C(OC(C)=O)CCC32)C1 | 0 |
CC1(C)OCC(C(O)C2C=CC(=O)S2)O1 | 0 |
COc1ccc(CC(CO)NC2=C(C#N)CCC2)cc1 | 0 |
O=[N+]([O-])c1ccc(-n2cnc3c(O)nc(O)nc32)nc1 | 0 |
Nc1ncnc2c1ncn2-c1ccc([N+](=O)[O-])cn1 | 0 |
CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC2=O | 0 |
Cc1ccc(-n2nncc2[Si](C)(C)C)s1 | 0 |
Cc1ccc(-n2cc([Si](C)(C)C)nn2)s1 | 0 |
Cn1nc2ccc([N+](=O)[O-])c(Cn3nnc4ccccc43)c2n1 | 0 |
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