smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2 | CI | 0 |
COc1ccc(CCC2NCCc3cc(OC)c(OC)cc32)cc1.Cl | CI | 0 |
COc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2C)cc1OC | CI | 0 |
CCC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | CI | 0 |
O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 | CI | 0 |
CNC(=O)N1CN(c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O | CI | 0 |
N#CC1CC(c2ccccc2)=NC1c1ccccc1 | CI | 0 |
COC(=O)C1C(c2ccccc2)=NC(c2ccccc2)C1C(=O)OC | CI | 0 |
COC(=O)C1(C)CC(c2ccccc2)=NC1c1ccccc1 | CI | 0 |
CC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1 | CI | 0 |
CCC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1 | CM | 1 |
CC1=C2C(=C(CBr)OS1(=O)=O)C(=O)c1ccccc12 | CI | 0 |
COc1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nc(C)n1 | CI | 0 |
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | CI | 0 |
COC(=O)C1CC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
OCC1CC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
c1ccc2c3c([nH]c2c1)C1CCCN1CC3 | CI | 0 |
COc1ccc2c(c1)C(=O)C13CC(C(=O)N(C)C)C(OC(C)=O)(CCC21)C3 | CI | 0 |
COC(=O)C1CC23CC1(OC(C)=O)CCC2c1ccc(OC)cc1C3=O | CI | 0 |
COc1ccc2c(c1)C(=O)C13CC(C(=O)O)C(OC(C)=O)(CCC21)C3 | CI | 0 |
COc1cccc(C=Cc2nc3ccccc3nc2C=Cc2cccc(OC)c2OC)c1OC | CI | 0 |
COc1ccc(C=Cc2nc3ccccc3nc2C=Cc2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1cc(C=Cc2nc3ccccc3nc2C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
COc1ccccc1C=c1[nH]c(=O)c(=Cc2ccccc2OC)[nH]c1=O | CI | 0 |
COc1cccc(C=c2[nH]c(=O)c(=Cc3cccc(OC)c3OC)[nH]c2=O)c1OC | CI | 0 |
CN(C)c1ccc(C=c2[nH]c(=O)c(=Cc3ccc(N(C)C)cc3)[nH]c2=O)cc1 | CI | 0 |
COc1cccc(C=Cc2nccc3ccccc23)c1OC | CI | 0 |
COc1cc(OC)c(OC)cc1C=Cc1nccc2ccccc12 | CI | 0 |
COc1cc(OC)c(C=Cc2nccc3ccccc23)c(OC)c1 | CI | 0 |
Cc1ccc(C2=Nn3c(n[nH]c3=S)NN2)cc1 | CI | 0 |
COc1cc(OC)cc(C2=Nn3c(n[nH]c3=S)NN2)c1 | CI | 0 |
S=c1[nH]nc2n1N=C(c1ccccc1)NN2 | CI | 0 |
NC(=O)NN=C1CCN2CCCc3cccc1c32 | CI | 0 |
COc1cc2c3c(c1)C(=NN)CCN3CCC2 | CI | 0 |
NN=C1CCN2CCCc3cccc1c32 | CI | 0 |
Cc1nc(N)nc2c1CCC(=O)N2 | CI | 0 |
CC1Cc2c(N)nc(NN)nc2NC1=O | CI | 0 |
CC1Cc2c(Br)nc(N)nc2NC1=O | CI | 0 |
CCOC(=O)c1c(N)sc2c1CCCCC2 | CI | 0 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CCCC2 | CI | 0 |
CCOC(=O)C1CCCCc2sc(N)c(C#N)c21 | CI | 0 |
CN1CCC2(CC1)SSC1(CCN(C)CC1)S2 | CI | 0 |
CS(=O)(=O)OCCN1CCC2(CC1)SSC1(CCN(CCOS(C)(=O)=O)CC1)S2 | CI | 0 |
O=C(CBr)N1CCC2(CC1)SSC1(CCN(C(=O)CBr)CC1)S2 | CI | 0 |
COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 | CI | 0 |
COc1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C | CI | 0 |
Cc1c2cc[n+]([O-])cc2c(C)c2c1[nH]c1ccccc12 | CI | 0 |
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(C)=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2 | CI | 0 |
CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C | CI | 0 |
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2OC | CI | 0 |
Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CS2 | CI | 0 |
CC1Sc2ccccc2-c2[nH]c3ccccc3c21 | CI | 0 |
Cc1ccc2c(c1)SCc1c-2[nH]c2ccccc12 | CI | 0 |
O=C1c2ccccc2C(=O)C1(Br)C(Cl)c1ccccc1 | CI | 0 |
O=C1c2ccccc2C(=O)C1(Br)C(Br)c1ccccc1 | CI | 0 |
O=C1c2ccccc2C(=O)C1(Cl)C(Cl)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
OC(c1ccsc1)c1ccsc1 | CI | 0 |
O=C(O)c1sccc1Cc1ccsc1 | CI | 0 |
Brc1cscc1Cc1cscc1Br | CI | 0 |
CC(C)(c1cccs1)c1cscc1C(=O)O | CI | 0 |
CC(C)(c1ccsc1)c1sccc1C(=O)O | CI | 0 |
O=C(O)c1cscc1Cc1cccs1 | CI | 0 |
CCOC(=O)C=C1Nc2cc(Cl)c(Cl)cc2NC1=O | CI | 0 |
O=C1Nc2ccccc2NC1=CC(=O)C(F)F | CI | 0 |
CCOC(=O)C=C1Nc2cc(F)c(F)cc2NC1=O | CI | 0 |
COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 | CI | 0 |
CCSC1(SCC)CC(Cc2ccc(OC)cc2)N(C=NC(C)(C)C)C1 | CI | 0 |
CCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C(=O)OC(C)(C)C | CI | 0 |
CC1(Br)OC(=O)C(C)(Br)OC1=O | CI | 0 |
O=C1OC(Cl)(C(Cl)(Cl)Cl)C(=O)OC1(Cl)C(Cl)(Cl)Cl | CI | 0 |
CC1(C)OC(=O)C(C)(C)OC1=O | CI | 0 |
CC1(C)C(=O)C(C)(C)C1O | CI | 0 |
CCOC(=O)C1C(=O)CC1(C)C | CI | 0 |
CCCCCCC1CC(=O)C1(Cl)Cl | CI | 0 |
Nc1ncnc2oc(-c3ccccc3)nc12 | CI | 0 |
N#Cc1ccc(-c2nc3c(N)ncnc3o2)cc1 | CI | 0 |
CCc1nc(N)c2nc(-c3ccc(C#N)cc3)oc2n1 | CI | 0 |
C=C1C(=O)OC2CC(C)C(C=CC(C)=O)=CCC12 | CI | 0 |
C=C1C(=O)OC2CC(C)C(C(CC(C)=O)OC(C)=O)=CCC12 | CI | 0 |
C=C1C(=O)OC2CC(C)C(C(O)CC(C)O)=CCC12 | CI | 0 |
CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O | CI | 0 |
CC(C)=CC(=O)OC1C2C(C)=CC(=O)C(O)C2(C)C2C3(O)OCC24C(CC(=O)OC14)C(C)C3O | CI | 0 |
CCC(O)(CC(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O)C(C)C | CI | 0 |
CC(C)C(O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O | CI | 0 |
CCC[N+]12CC=C(CO)C1C(O)CC2 | CI | 0 |
[B+2][N+]12CC=C(COC(=O)C(O)(C(C)C)C(C)O)C1C(O)CC2 | CI | 0 |
CC1=C(C#N)C2(C(=O)Nc3ccccc32)C(C#N)=C(C)N1 | CI | 0 |
CC1=C(C#N)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(C)N1 | CI | 0 |
N#CC1=C(O)NC(O)=C(C#N)C12C(=O)Nc1ccccc12 | CI | 0 |
CC1OC(n2cnc3c(O)ncnc32)C(O)C(O)C1O | CI | 0 |
CC(=CCNc1ncnc2c1ncn2C1CCCCO1)COP(=O)(O)O | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O | CI | 0 |
Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12 | CI | 0 |
c1ccc2nc(SSc3ccc4ccccc4n3)ccc2c1 | CI | 0 |
Cc1cc(SSc2cc(C)c3ccccc3n2)nc2ccccc12 | CI | 0 |
O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1 | CI | 0 |
CC1CCCC(C(O)CC2CC(=O)NC(=O)C2)C1O | CI | 0 |
CC1CCC(O)C(C(O)CC2CC(=O)NC(=O)C2)C1 | CI | 0 |
NC1CSSCC(C(=O)O)NC1=O | CI | 0 |
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