smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1ccc(Br)cc1 | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C | CI | 0 |
CCN=C(NC(=O)c1ccccc1Cl)SCSC(=NC(=O)c1ccccc1Cl)NCC | CI | 0 |
CCN=C(NC(=O)c1ccccc1F)SCSC(=NC(=O)c1ccccc1F)NCC | CI | 0 |
CCN=C(NC(=O)c1ccc(Cl)cc1)SCSC(=NC(=O)c1ccc(Cl)cc1)NCC | CI | 0 |
CCN=C(NC(=O)c1ccc(F)cc1)SCSC(=NC(=O)c1ccc(F)cc1)NCC | CI | 0 |
CCN=C(NC(=O)c1c(Cl)cccc1Cl)SCSC(=NC(=O)c1c(Cl)cccc1Cl)NCC | CI | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccccc1Cl)c1ccccc1Cl | CI | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccccc1F)c1ccccc1F | CI | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 | CI | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl | CI | 0 |
O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1NC(=S)NC1=O | CI | 0 |
N#Cc1ccccc1NC(=O)C(=O)C1NC(=S)NC1=O | CI | 0 |
COc1ccc(NC(=O)C(=O)C2NC(=S)NC2=O)c(OC)c1 | CI | 0 |
Cc1ccc(NC(=O)C(=O)C2NC(=S)NC2=O)c([N+](=O)[O-])c1 | CI | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C1NC(=S)NC1=O | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)cc(-c3ccco3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(N)cc3)cc(-c3ccco3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2C2OC(CO)C(O)C(O)C2O)cc1 | CM | 1 |
N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1O | CI | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1 | CI | 0 |
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1 | CI | 0 |
N#Cc1c(-c2ccco2)cc(-c2ccc(N)cc2)nc1O | CI | 0 |
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(S)n2)cc1 | CI | 0 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(N)=O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O | CI | 0 |
NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1.O=C(O)C(F)(F)F | CI | 0 |
CCC(C)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(C)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O)C(C)O)C(C)C)C(C)C | CI | 0 |
CC12CCC(=O)N1c1ccccc1N2 | CI | 0 |
CC12CCC(=O)N1c1ccc([N+](=O)[O-])cc1N2 | CI | 0 |
CC12CCC(=O)N1c1cc([N+](=O)[O-])ccc1N2 | CI | 0 |
CC12CCC(=O)N1c1ccc(Cl)cc1N2 | CI | 0 |
CC12CCC(=O)N1c1cc(Cl)ccc1N2 | CI | 0 |
CN(C)CCCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl | CI | 0 |
CN(C)CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl | CI | 0 |
CCN(CC)CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl | CI | 0 |
CC(C)N(CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21)C(C)C.Cl | CI | 0 |
CC(Cn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21)N(C)C | CI | 0 |
Nc1cc(N)c(N=Nc2ccc(CCc3ccc(N=Nc4c(N)cc(N)cc4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(C(=O)O)c1.[NaH] | CI | 0 |
O=C(O)c1ccc(N=Nc2ccc(CCc3ccc(N=Nc4ccc(C(=O)O)cc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c1.[NaH] | CA | 1 |
O=C(O)c1cc(O)cc(O)c1N=Nc1ccc(CCc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CA | 1 |
O=C(O)c1cc(N=Nc2ccc(CCc3ccc(N=Nc4cc(C(=O)O)c(O)cc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)cc1O.[NaH] | CA | 1 |
O=C(O)c1c(O)ccc(N=Nc2ccc(CCc3ccc(N=Nc4ccc(O)c(C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[NaH] | CM | 1 |
O=C(COc1ccccc1Cl)N1N=C(c2ccccc2)CC1(O)c1ccccc1 | CI | 0 |
Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2ccccc2)cc1 | CI | 0 |
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1(O)c1ccccc1 | CI | 0 |
O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)CC1(O)c1ccccc1 | CI | 0 |
COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)C(O)(c3ccc(Cl)cc3)C2)cc1 | CI | 0 |
O=C(Nc1nc(O)c2c(ncn2CCO)n1)c1ccccc1 | CI | 0 |
CS(=O)(=O)OCCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | CI | 0 |
O=C(Nc1nc(S)c2c(ncn2CCO)n1)c1ccccc1 | CI | 0 |
O=C(Nc1nc(O)c2c(ncn2CCI)n1)c1ccccc1 | CI | 0 |
NCCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | CI | 0 |
COC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)n(C)c1=O | CI | 0 |
C=CCn1c(=O)c(C(=O)NC(=O)OCC)cn(C2CCCCC2)c1=O | CI | 0 |
Cc1cn(C2CCC(CO)(CO)CC2O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CCCCC2O)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C1CC(F)(F)C1n1cnc2c(N)ncnc21 | CI | 0 |
Nc1ncnc2c1ncn2C1C(CO)CC1(F)F | CI | 0 |
CC1(C)C(CO)C(CO)C1n1cnc2c(N)ncnc21 | CI | 0 |
Nc1ncnc2c1ncn2C1C(O)C(CO)C1CO | CI | 0 |
Nc1ncnc2c1ncn2C1C(CO)C(CO)C1(F)F | CI | 0 |
COC(=O)C1C(CO)C(n2cc(C)c(=O)[nH]c2=O)C1(C)C | CI | 0 |
Cc1cn(C2C(CO)C(CO)C2(C)C)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(CO)C2O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2C(O)CC2CO)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2C(CO)C(CO)C2(F)F)c(=O)[nH]c1=O | CI | 0 |
CCN(CC)c1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1.[I-] | CI | 0 |
COc1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(OC)cc3)C2=O)cc1.[I-] | CI | 0 |
CSc1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(SC)cc3)C2=O)cc1.[I-] | CI | 0 |
C[N+]1(C)CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1.[I-] | CI | 0 |
C[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)C(=Cc2ccc(O)cc2)C1.[IH2+] | CI | 0 |
CNC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CN(N=O)C(=O)N(N)CCCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
C#CCNC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
C#CCN(N=O)C(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
COS(=O)(=O)OCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C | CA | 1 |
CC(C)=CCCC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C | CI | 0 |
CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C | CA | 1 |
CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C | CA | 1 |
CC(C)=CCN1Cc2c(F)ccc3[nH]c(=S)n(c23)CC1C | CA | 1 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)ccc(Cl)c34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cccc34)cc2)n1 | CI | 0 |
CN1CCC(O)C(CNC23CC4CC(CC(C4)C2)C3)C1.Cl | CM | 1 |
CC(=O)N(CC1CCCN(C)C1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
CN1CCCC(CNC23CC4CC(CC(C4)C2)C3)C1 | CI | 0 |
OC1CCNCC1CNC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CN1CCC(O)C(CNC23CC4CC(CC(C4)C2)C3)C1 | CI | 0 |
O=c1cnn2c(n1)sc1ccc3ccccc3c12 | CI | 0 |
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