smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Oc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3C2C1 | 0 |
Cc1[nH]c2ccccc2c1C1=CC(=O)N(c2ccccc2)C1=O | 0 |
O=C1C=C(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1 | 0 |
Cn1c2ccc(F)cc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
CC[N+](C)(C)C1=C([O-])C(F)(F)C1=O | 0 |
CCCC[N+](CCCC)(CCCC)C1=C([O-])C(F)(F)C1=O | 0 |
C[N+]1(C2=C([O-])C(F)(F)C2=O)CCOCC1 | 0 |
CC[N+]1(C2=C([O-])C(F)(F)C2=O)CCCCC1 | 0 |
CC[N+](C)(C)CC(O)(O)C(F)F.[Cl-] | 0 |
C[N+]1(CC(O)(O)C(F)F)CCOCC1.[Cl-] | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C2C1 | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=[N+]([O-])C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(Br)=NO2)c(=O)[nH]c1=O | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1)OC(=O)CCCCCCCC=CCCCCCCCC | 0 |
CC(C)(C)ON=Cc1cc(NC(=S)c2ccsc2)ccc1Cl | 1 |
Cc1sccc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | 1 |
CC(C)CC(NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
Cl.NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | 1 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O | 0 |
Cl.NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | 0 |
CC(C)CC(NC(=O)C(N)CCC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.Cl | 0 |
Cl.NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)CCC1=O | 0 |
CC(C)CC(NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(COCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
Cl.NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | 0 |
CC(NC(=O)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(C)C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
CC(NC(=O)C(NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1 | 0 |
NC(CCC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)O | 1 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)[N+](=[N-])C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1 | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NN.Cl | 0 |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(C)=O | 0 |
COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
COC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(N)=O | 0 |
CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O | 0 |
CC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(N)=O | 0 |
CNC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1 | 0 |
NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCCC1 | 0 |
O=C(NC(Cc1c[nH]cn1)C(=O)N1CCCC1)C1CCCC1 | 0 |
O=C1CN(C(=O)C2CCCN2C(=O)C2CCCN2)C(=O)CN1 | 0 |
COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(F)c(OC)c(C(=O)OC)c2)cc(F)c1OC | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[CaH2] | 0 |
C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1O)C(O)C2=O | 0 |
c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)c4c3CC4)nc2c1 | 0 |
COc1ccccc1C=NNc1nnc2c3ccccc3c3ncccc3c2n1 | 0 |
COC(=O)C1CCOC(C)N1C(=O)OC(C)(C)C | 0 |
COc1cc(C=CC=C2CCCC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
COc1cc(C=CC=C2CC(C)CC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
O=c1cnn(C2OC(C(O)CO)C(O)C2O)c(=O)[nH]1 | 0 |
NC(=O)c1cnc2sc3ccccc3n2c1=O | 0 |
COC(=O)C(C#N)=C1NC(=O)CC(c2ccccc2)C1C#N | 0 |
N#Cc1c2c(c(N)oc1=O)C(c1ccccc1)CC(=O)N2 | 0 |
CC1Cc2c(cc(N)nc2Br)NC1=O | 0 |
CCCCP(CCCC)(CCCC)=C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1 | 0 |
CCCC[P+](CCCC)(CCCC)C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1.[Cl-] | 0 |
COC(C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)COC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O | 0 |
Cc1ccc(-n2c(=O)c3nn4c(=O)n(-c5ccc(C)cc5)c(=O)c4nn3c2=O)cc1 | 0 |
CCCn1c(=O)c2nn3c(=O)n(CCC)c(=O)c3nn2c1=O | 0 |
CCOc1ccc(-n2c(=O)c3nn4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4nn3c2=O)cc1 | 0 |
O=c1c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c3nn2c(=O)n1-c1ccc(Cl)cc1 | 0 |
O=c1c2nn3c(=O)n(-c4ccccc4)c(=O)c3nn2c(=O)n1-c1ccccc1 | 0 |
COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)CC2OP2(=S)SCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
C=CCOc1cc2c(c3oc(=O)cc(CCC)c13)C(O)C(C)C(C)O2 | 1 |
CCCCCCCCC=CCCCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
Cn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S | 0 |
C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CC)C12)O3 | 1 |
C=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32 | 0 |
CN1C(c2ccccc2)=CC(=O)C(O)=C(c2ccccc2)S1(=O)=O | 0 |
CC1CCC(C(C)C)C(OC(=O)C(C(=O)OC2CC(C)CCC2C(C)C)C(O)C2OC(C)(C)OC2C2COC(C)(C)O2)C1 | 0 |
[N-]=[N+]=Nc1c(Cc2ccccc2)c(=O)oc2ccccc12 | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)Nc2ccccc2C1=O | 0 |
[N-]=[N+]=Nc1c(C=O)c(=O)n(-c2ccccc2)c2ccccc12 | 0 |
[N-]=[N+]=NC1=C(c2ccccc2)C(=O)c2cccc3cccc1c23 | 0 |
CCCCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | 0 |
[N-]=[N+]=Nc1c([N+](=O)[O-])c(Cl)nc2ccccc12 | 0 |
[N-]=[N+]=Nc1c(Cl)c(=O)n(-c2ccccc2)c2ccccc12 | 0 |
COc1c(Cl)nc2ccccc2c1N=[N+]=[N-] | 0 |
[N-]=[N+]=NC1=CC(=O)c2cccc3cccc1c23 | 0 |
[N-]=[N+]=Nc1c(C=O)c(=O)n2c3c(cccc13)CCC2 | 0 |
[N-]=[N+]=Nc1nc2ccccc2c(N=[N+]=[N-])c1Cl | 0 |
[N-]=[N+]=NC1=C(c2ccccn2)C(=O)c2cccc3cccc1c23 | 0 |
CCCCCCCC1(N=[N+]=[N-])C(=O)Nc2ccccc2C1=O | 0 |
[N-]=[N+]=Nc1c(N2CCOCC2)c(Cl)nc2ccccc12 | 0 |
[N-]=[N+]=Nc1c(-c2ccccc2)c(Cl)nc2ccccc12 | 0 |
CCOC(=O)c1c(Cl)nc2ccccc2c1N=[N+]=[N-] | 0 |
Cn1c(=O)c(Cl)c(N=[N+]=[N-])c2ccccc21 | 0 |
[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 | 0 |
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