smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Nn1c(NNC(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]c1=S | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1cc(=O)oc2cc(O)ccc12 | CI | 0 |
Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1Cl | CI | 0 |
CC(CC(=O)Nc1ccccc1C)=NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC12CCC3(C1)C(CC2=O)CC(OC(=O)c1ccccc1)C1C(C)(C(=O)O)CCCC13C | CI | 0 |
CC12CCC3(C1)C(CC2=O)CC(OC(=O)c1ccccc1)C1C(C)(CO)CCCC13C | CI | 0 |
CC(=Cc1ccccc1)C(O)C(=O)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
CC(=Cc1ccccc1)C(O)C(=O)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
O=C(CCCCCCCCC(=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cn1c(=O)c(C(=O)NC(=O)OCc2ccccc2)cn(CCCOC(=O)CCCCCCCCC(=O)OCCCn2cc(C(=O)NC(=O)OCc3ccccc3)c(=O)n(C)c2=O)c1=O | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NN)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21 | CI | 0 |
NN=C(C(=O)Nc1cccc(Cl)c1)C(C(=O)c1ccc(O)cc1O)C1OC(=O)c2ccccc21 | CI | 0 |
CCCCN(CC)C(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
O=C1CS(=O)c2ccccc2N1 | CI | 0 |
CCOC(=O)Cc1nc2ccc3c(c2nc1O)C(=O)c1ccccc1C3=O | CI | 0 |
Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O | CI | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O | CI | 0 |
O=C(Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccc3)c21 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3cccc([N+](=O)[O-])c3)c21 | CI | 0 |
CC1C=C(Sc2ccccc2)C(=O)O1 | CI | 0 |
CC(C)(C)C1C=C(Sc2ccccc2)C(=O)O1 | CI | 0 |
CN(C)CC[n+]1nc2cccc3cccc([nH]1)c32.[Cl-] | CI | 0 |
CN(C)CCC[n+]1nc2cccc3cccc([nH]1)c32.[Cl-] | CI | 0 |
CN(C)CCn1nnc2cccc3cccc1c32.Cl | CI | 0 |
CN(C)CCCn1nnc2cccc3cccc1c32.Cl | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nc1nc(=N)[nH][nH]1 | CI | 0 |
N=c1nc(NC(=O)C(=O)Nc2ccccc2C(N)=O)[nH][nH]1 | CI | 0 |
CC(C)Cc1cccc(C(C)C)c1NC(=O)CCC(=O)NN=C1C(=NNC(=O)CCC(=O)Nc2c(C(C)C)cccc2C(C)C)C(c2ccc3c(c2)OCO3)Oc2ccccc21 | CI | 0 |
O=C(CCC(=O)Nc1ccccc1C(F)(F)F)NN=C1C(=NNC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)C(c2ccc3c(c2)OCO3)Oc2ccccc21 | CI | 0 |
N#CCCN(c1ccc(-c2nnc(NC(=O)CNNC(=O)CC(=O)Nc3ccccc3)s2)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
COc1cccc(NC(=O)CC(=O)NNCC(=O)Nc2nnc(-c3ccc(N(CCC#N)S(=O)(=O)c4ccccc4)cc3)s2)c1 | CI | 0 |
CO.OCC1OC(OCC(COCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O | CI | 0 |
OC1C(CBr)OC(OCC(COCc2ccccc2)OCc2ccccc2)C(O)C1O | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2ccccc2)N(N)C1=O | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(NC(N)=S)C2=O)cc1 | CI | 0 |
NC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 | CI | 0 |
CCOC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 | CI | 0 |
CC(C)(C)C1=CC(=C(P(=O)(O)O)P(=O)(O)O)C=C(C(C)(C)C)C1=O.[NaH] | CI | 0 |
CCOP(=O)(OCC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)P(=O)(OCC)OCC | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C3C(C#N)CC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O | CA | 1 |
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21 | CI | 0 |
CCOc1ccc2nc(NC(=O)C(=O)C(C(=O)c3ccccc3F)C3OC(=O)c4ccccc43)sc2c1 | CI | 0 |
CN(C(=O)C12C3C4C5C3C1(C(=O)C13C6C7C8C6C1C8C73)C5C42)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3C4C1C1C4(C(=O)C45C6C7C4C4C5C6C74C)C3C12C)C(C)(C)C | CI | 0 |
CC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)Sc1ccccc1N | CI | 0 |
Cc1ccc(SC(C)C=CNNC2=NC(c3ccccc3)C(c3ccccc3)=NN2)cc1 | CI | 0 |
O=C(c1ccc(Cl)cc1Cl)N(N=CC=Cc1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | CI | 0 |
O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(N=CC=Cc1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | CI | 0 |
CC1=CC(C)(C)N=C2SC(c3ccc(Cl)cc3)=NN12 | CI | 0 |
CC1=CC(C)(C)N=C2SC(c3ccc(N)cc3)=NN12 | CI | 0 |
COc1ccc(C=CC(=O)c2sc(=N)[nH]c2C)cc1 | CI | 0 |
Cc1[nH]c(=N)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 | CI | 0 |
OCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 | CI | 0 |
CC1CCC2(C(=O)O)CCC3(COC(=O)C=Cc4ccc(O)cc4)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C | CI | 0 |
COc1cc(C=CC(=O)OCC23CCC4(C(=O)O)CCC(C)C(C)C4C2=CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)ccc1O | CI | 0 |
Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(C=Cc1ccc2c(c1)OCO2)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
Cc1ccc(Nc2nc(C)c(C(C=Cc3ccc4c(c3)OCO4)=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c([N+](=O)[O-])c1 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C3CCC4C5CCC6=CC(=O)CCC6(C)C5C(O)CC34C)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C3(O)CCC4C5CCC6=CC(=O)CCC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O | CM | 1 |
COC12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)C1(O)Cc1ccccc1O2 | CI | 0 |
COC12CC(=O)C(=C(O)C=Cc3ccccc3)C(=O)C1(OC)Cc1ccccc1O2 | CI | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2C2OC(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2C2OC(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1 | CI | 0 |
Cl.O=[N+]([O-])c1nccn1CCCNc1c2ccccc2nc2ccccc12 | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCn3ccnc3[N+](=O)[O-])c12 | CI | 0 |
CCOC(=O)C=Cc1ccc2c(c1)OC(CO)C(c1ccc(O)c(OC)c1)O2 | CI | 0 |
CCOC(=O)C=Cc1ccc2c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O2 | CI | 0 |
Clc1ccc(C2=NOC(C3CCCCC3)C2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NOC(C3CCCCC3)C2)c1 | CI | 0 |
c1cnc2nc3n(c2c1)CSC3 | CI | 0 |
CC1(C)SCc2nc3ncccc3n21 | CI | 0 |
Cl.O=C1OC(CCCl)(c2ccccc2)CC1CN1CCOCC1 | CI | 0 |
Cl.O=C1OC(c2ccccc2)CC1CN1CCOCC1 | CI | 0 |
COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C3OC(c4ccccc4)OC32)C1O | CI | 0 |
Cc1ccc2oc(=O)c3c(O)c4cccc(OC5OC(C)C6OC(c7ccccc7)OC6C5OC5OC(C)C(O)C(O)C5O)c4c4oc(=O)c1c2c34 | CI | 0 |
CC(C)(C)OC(=O)N1N=NC2C3CC(=O)C(O3)C21 | CI | 0 |
CC(C)COC(=O)N1N=NC2C3CC(=O)C(O3)C21 | CI | 0 |
CC(C)(C)OC(=O)N1N=NC2C3OC(CC3=O)C21 | CI | 0 |
CC(C)COC(=O)N1N=NC2C3OC(CC3=O)C21 | CI | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCNCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | CI | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | CI | 0 |
O=C(Nc1nc(O)c2c(ncn2CCNCCn2cnc3nc(NC(=O)c4ccccc4)nc(O)c32)n1)c1ccccc1 | CI | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21)CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | CI | 0 |
N=c1ccn(CCNCCn2cnc3nc(N)nc(O)c32)c(=O)[nH]1 | CI | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(=N)[nH]c1=O)CCn1cnc2nc(N)nc(O)c21 | CI | 0 |
CC(=O)OCC1OC(n2c(=O)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)cc(Br)c32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(C)(C)OC(=O)N1N=NC2C1C1CC(OCc3ccccc3)(OCc3ccccc3)C2O1 | CI | 0 |
c1ccc(COC2(OCc3ccccc3)CC3OC2C2N=NNC32)cc1 | CI | 0 |
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3 | CI | 0 |
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C | CI | 0 |
CCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O | CI | 0 |
NC(=O)c1cnc2sc3ccccc3n2c1=O | CI | 0 |
CCc1occc(=O)c1O | CI | 0 |
CCc1c(OC)oc(CCCCCCCCCC(C)C(C)=O)c(C)c1=O | CI | 0 |
CCOC1CC2OC(=O)C1C=C2C(=O)OC | CI | 0 |
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