smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(S(=O)(=O)NN=C2C=CC3(CC2)C(=O)N(I)c2ccccc23)cc1 | CI | 0 |
Cc1cnc2sn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1 | CI | 0 |
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Oc2ccccc2)cc1 | CM | 1 |
CN1Cc2ccccc2S(=O)(=O)n2cccc2C1=O | CI | 0 |
O=C1NCc2ccccc2S(=O)(=O)n2cccc21 | CI | 0 |
COc1ccc(C(=O)Sc2ccccc2C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1 | CM | 1 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)c2ccccc2)cc1 | CM | 1 |
CCOC(=O)c1cc2c([nH]1)c(OC(C)=O)cc1c2ccn1Cc1ccccc1 | CI | 0 |
CCOC(=O)c1cc2c([nH]1)c(O)cc1c2ccn1Cc1ccccc1 | CI | 0 |
CCCN1CC=C(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O | CI | 0 |
CCOC(=O)c1cc(C2=CCNC2=O)c(-c2cc(C)no2)[nH]1 | CI | 0 |
CCOC(=O)c1cc2c3c(cc(OC)c2[nH]1)N(C(=O)OCC)CC3 | CI | 0 |
CCOC(=O)c1cc2c3c(c(C(C)=O)c(OC)c2[nH]1)N(C(=O)CC)CC3 | CI | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCC(=O)N4)CC2)cc1 | CI | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCC(=O)N4)CC2)cc1OC | CI | 0 |
N#Cc1c(N)n(-c2nc3ccccc3s2)c(=O)c2cc([N+](=O)[O-])ccc12 | CI | 0 |
Nc1c(C(=O)O)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 | CI | 0 |
CSc1sc(C)cc1-c1nsc(=O)o1 | CI | 0 |
CCc1cc(-c2nsc(=O)o2)c(S(=O)(=O)CC)s1 | CI | 0 |
CCOC(=O)c1cc(C2(OC)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 | CI | 0 |
CCOC(=O)c1cc(C2(O)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 | CI | 0 |
CSC1=C(SC)SC(=C2SC3=C(SC(=C4SCCS4)S3)S2)S1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SCCS4)S3)S2)S1 | CI | 0 |
COC(=O)CN(CC1OC2OC(C)(C)OC2C1NC(C)=O)C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)CN(CC1OC2OC(C)(C)OC2C1N=[N+]=[N-])C(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)C1C(c2ccc3c(c2)OCO3)c2c(n[nH]c2O)CC1(C)O | CI | 0 |
CCOC(=O)C1C(c2ccc3c(c2)OCO3)c2c(n[nH]c2O)CC1(O)OCC | CI | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(C)O | CI | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(O)OCC | CI | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccsc2NC(=O)c2ccccc2)cc1 | CI | 0 |
Nc1sccc1S(=O)(=O)c1ccsc1N | CI | 0 |
CC(=O)Nc1sccc1S(=O)(=O)c1ccsc1NC(C)=O | CI | 0 |
CCCCn1c(C)c(C)c2c1NN=C(C#N)S2(=O)=O | CI | 0 |
Cc1c2c(n(CCN(C)C)c1C)NN=C(C#N)S2(=O)=O | CI | 0 |
CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(CC=C(C)C(=O)O)(C4=O)C15O3)OC(C)(CCC=C(C)C)C=C2 | CI | 0 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O | CI | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C=C2CCCC(=Cc3ccc(OC(=O)C=Cc4ccccc4)cc3)C2=O)cc1 | CI | 0 |
Cc1ccc(C=CC(=O)Oc2ccc(C=C3CCCC(=Cc4ccc(OC(=O)C=Cc5ccc(C)cc5)cc4)C3=O)cc2)cc1 | CI | 0 |
COc1cc2c(cc1OC)C1OC(c3cc(OC)c(OC)cc3C1OC(C)=O)C2OC(C)=O | CI | 0 |
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)O1 | CI | 0 |
COC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1S(=O)(=O)c1ccccc1)C1OC12 | CI | 0 |
COC12OC3(C(CO)OC(=O)C3C1S(=O)(=O)c1ccccc1)C1OC12 | CI | 0 |
CNC(=S)NN=C(C(=NNC(=S)NC)c1ccccn1)c1ccccn1 | CI | 0 |
CN(C)C(=S)NN=C(C(=NNC(=S)N(C)C)c1ccccn1)c1ccccn1 | CI | 0 |
S=C(NN=CC(=NNC(=S)N1CCCCC1)c1ccccc1)N1CCCCC1 | CI | 0 |
CC(=NNC(=S)N1CCCCC1)C(=NNC(=S)N1CCCCC1)c1ccccc1 | CI | 0 |
CC(=NNC(=S)N1CCCCCC1)C(C)=NNC(=S)N1CCCCCC1 | CI | 0 |
S=C(NN=CC=NNC(=S)N1CCCCCC1)N1CCCCCC1 | CI | 0 |
C(=NNc1ccc2ccccc2n1)c1ccccn1 | CI | 0 |
CC(=NNc1ccc2ccccc2n1)c1ccccn1 | CI | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CC2 | CI | 0 |
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(=O)n1CC2 | CI | 0 |
CC(=Cc1ccccc1)n1c(=O)cc(C)n1C | CI | 0 |
CCc1cc(=O)n(C(C)=Cc2ccccc2)n1C | CI | 0 |
COC(=O)C1C2C=CC(C2)N1S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(Cl)(Cl)Cl)cc1 | CI | 0 |
CCc1c(Cc2ccccc2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | CM | 1 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(COCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C(C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(COCc3ccccc3)N(CCO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(COCc3ccccc3)N(CCO)O2)c(=O)[nH]c1=O | CI | 0 |
O=C1C(=C2CCCN2)C(c2ccc[nH]2)=NN1c1ccccc1 | CI | 0 |
CN1CCCC1=C1C(=O)N(c2ccccc2)N=C1c1ccc[nH]1 | CI | 0 |
CC(=O)Nc1ccc2c(c1)nc1c3ccccc3ccn21 | CI | 0 |
Cc1c(C#N)c2ccccc2c2nc3ccccc3n12 | CI | 0 |
COC(=O)c1cnn2c1ccc1ccccc12 | CI | 0 |
CCOC(=O)c1c(C)nn2c1ccc1ccccc12 | CI | 0 |
OC(c1cc2ccccc2[nH]1)C1(c2cccnc2)SCCCS1 | CI | 0 |
Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21 | CI | 0 |
COc1cc(OC)nc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)n1 | CI | 0 |
COc1cc(OC)nc(-n2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)n1 | CI | 0 |
COc1ccc(-n2cnc3c(NC(Cc4ccccc4)C(=O)O)ncnc32)cc1 | CI | 0 |
COC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)Nc1ncnc2c1ncn2-c1ccc(OC)cc1 | CI | 0 |
O=C(O)C(CO)NC(=O)C1C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 | CI | 0 |
CC(=O)OC(=C(C#N)C(=O)O)C1C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 | CI | 0 |
Cn1c(-c2cccc([N+](=O)[O-])c2)[n+](C)c2ccccc21.[I-] | CI | 0 |
Cn1c(-c2cccc(N)c2)[n+](C)c2ccccc21.[I-] | CI | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1ccccc1O2 | CI | 0 |
Cc1ccc2c(c1)C=CC1(O2)N(c2ccccc2)C(=S)OC1(C)C | CI | 0 |
COc1cccc2c1OC1(C=C2)Oc2ccccc2C(=O)N1C | CI | 0 |
CN1C(=O)c2ccccc2OC12C=Cc1ccc(O)cc1O2 | CI | 0 |
CC(=O)O[IH2]1NC(=O)c2ccccc21 | CM | 1 |
CO[IH2]1NC(=O)c2ccccc21 | CM | 1 |
N#CC1=C2Sc3ccccc3N2C(c2ccccc2)C2COC(=O)C12 | CI | 0 |
COc1ccc(C2C3COC(=O)C3C(C#N)=C3Sc4ccccc4N32)cc1 | CI | 0 |
N#Cc1sc2nc3ccccc3n2c1N | CI | 0 |
NC(=O)c1sc2nc3ccccc3n2c1N | CI | 0 |
CC(=O)OC1COC(n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
OC1COC(n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)C(O)C1O | CI | 0 |
CN1C(=O)C2c3c([nH]c4ccccc34)C3Nc4ccccc4C3C2C1=O | CI | 0 |
CN1C(=O)C2c3c([nH]c4ccccc34)C3C(c4ccccc4N3S(=O)(=O)C(F)(F)F)C2C1=O | CI | 0 |
Cc1cccc2c1C(=O)C(C)(C1(C)Nc3cccc(C)c3C1=O)N2 | CI | 0 |
COc1ccc(C)c2c1NC(C)(C1(C)Nc3c(OC)ccc(C)c3C1=O)C2=O | CI | 0 |
Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCCl)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n2CCCC(=O)N3CC(O)CCl)n(C)c1=O | CI | 0 |
CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(C)cc1 | CM | 1 |
N=c1[nH][nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)nc(S)c12 | CI | 0 |
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