smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.Cl | CI | 0 |
O=S1(=O)c2ccccc2N2CCCc3cc(Cl)cc1c32 | CI | 0 |
Cc1cc2c3c(c1)S(=O)(=O)c1cc(Cl)ccc1N3CCC2 | CI | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OC(CO)C(O)C(O)C1O | CI | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OCC(O)C(O)C1O | CI | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1 | CI | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(NC2OCC(O)C(O)C2O)cc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)=C(C#N)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(O)=C(C#N)c1c(F)c(F)c(F)c(F)c1F | CI | 0 |
O=C1C(=Cc2cccc3ccccc23)Cc2ccccc21 | CI | 0 |
COc1ccc2c(c1)CC(=Cc1cccc3ccccc13)C2=O | CI | 0 |
Brc1ccc(CCNCCN2CCCCC2)cc1.Cl | CI | 0 |
Br.CN(CCc1ccc(Br)cc1)CCN1CCCCC1 | CI | 0 |
CN(C)CCCc1cccc2[nH]c3c(c12)CN(C)CC3.Cl | CI | 0 |
Cl.Fc1ccc2c3c([nH]c2c1)CCNC3 | CI | 0 |
O=C1NC2(CCNCC2)Oc2ccccc21 | CI | 0 |
C=CCN1CCC2(CC1)NC(=O)c1ccccc1O2 | CI | 0 |
COc1ccc(C2C3=C(CCCC3=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 | CI | 0 |
COc1cc(C2C3=C(CCCC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC | CI | 0 |
O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Br | CI | 0 |
O=[N+]([O-])C(=C1Nc2ccccc2O1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C1Nc2ccccc2O1)[N+](=O)[O-] | CI | 0 |
COc1ccccc1N1C(=O)C2C3c4ccccc4C(OC(C)=O)(c4ccccc43)C2C1=O | CI | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3O)C(=O)C12 | CM | 1 |
Cl.O=C(CCCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1 | CI | 0 |
O=C(CCCN1CCC(Nc2ccc(F)cc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1 | CI | 0 |
C#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 | CA | 1 |
C#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1 | CA | 1 |
Nc1ncnc2c1nnn2C1C=CC(CP(=O)(O)O)C1 | CI | 0 |
Nc1ncnc2c1nnn2C1C=CC(COS(N)(=O)=O)C1 | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)n(C)c1.[NaH] | CA | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(P(=O)(O)O)c6cccc(P(=O)(O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(P(=O)(O)O)c4cccc(P(=O)(O)O)c4c3)n(C)c2)n(C)c1.[NaH] | CA | 1 |
Cc1nc2ccc(Cl)cc2c2c1CCN2c1ccc(F)cc1 | CI | 0 |
Cc1nc2ccc(F)cc2c2c1CCN2c1ccc(Cl)cc1 | CI | 0 |
Cc1nc2ccc(Cl)cc2c2c1CCS2 | CI | 0 |
COc1cc(OC)c2nc(C)c3c(c2c1)SCC3 | CI | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 | CI | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Br)cc2C(=O)Nc2cccnc21 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(CC(C)(C)CC1=O)C2c1ccccc1[N+](=O)[O-] | CI | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(CC(C)(C)CC1=O)C2c1ccccc1Cl | CI | 0 |
CC(Cc1ccccc1)NC1=NCCO1 | CI | 0 |
CC(C)(Cc1ccccc1)NC1=NCCO1 | CI | 0 |
c1cc2c(c(NC3=NCCO3)c1)CCC2 | CI | 0 |
Cc1ccc(NC2=NCCO2)c2c1CCC2 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCOc3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCOc3ccc(I)cc3)O2)c(=O)[nH]c1=O | CA | 1 |
COc1ccc2c3c1OC1C4(OC)CCC5(CC4C(C)=O)C(C2)N(C)CCC315.Cl | CI | 0 |
COc1ccc2c3c1OC1C4(OC)CCC5(CC4C(C)(C)O)C(C2)N(C)CCC315 | CI | 0 |
CC(NC1=NCCO1)c1cccs1 | CI | 0 |
CCC(NC1=NCCO1)c1cccs1 | CI | 0 |
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O | CI | 0 |
CC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O | CI | 0 |
CCN(CCCl)c1cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(N(CC)CCCl)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-].Cl | CI | 0 |
CNC(=O)OCc1cc(C(=O)NCCCNCCCNC(=O)c2ccc([N+](=O)[O-])c(COC(=O)NC)c2)ccc1[N+](=O)[O-].Cl | CI | 0 |
Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cn1c(SCc2ccc(F)cc2)nnc1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
CCOC(=O)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | CI | 0 |
CNC(=O)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | CI | 0 |
O=[N+]([O-])c1ccc(CSC2=C(c3ccc(Cl)cc3)SC(=C3SC(SCc4ccc([N+](=O)[O-])cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 | CI | 0 |
N#Cc1ccc(CSC2=C(c3ccc(Cl)cc3)SC(=C3SC(SCc4ccc(C#N)cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 | CI | 0 |
CC(=O)N(C)n1cn[n+](CC(=O)OC(C)(C)C)c1.[Br-] | CI | 0 |
CSc1n(N)cn[n+]1CC(=O)OC(C)(C)C.[I-] | CI | 0 |
COc1cc(N2C(=O)C(=O)C3(CCCCC3)C2=O)cc(OC)c1OC | CI | 0 |
COc1ccc(N2C(=O)C(=O)C3(CCCCC3)C2=O)c(OC)c1OC | CI | 0 |
COC1(OC)CCCc2c1no[n+]2[O-] | CI | 0 |
COC1(OC)c2no[n+]([O-])c2CCC1O | CI | 0 |
CN(C)C=Nc1ccc2nonc2c1 | CI | 0 |
CN(C)C=Nc1c(Br)cc(Br)c2nonc12 | CI | 0 |
CC(=O)O.ON=C1CCCCCC1NO | CI | 0 |
C=CCCC1CCCCCC1=NN(C)C | CI | 0 |
CC1(C)N=C([C-](Cl)[N+](=O)C(=O)c2ccc(F)cc2)C(C)(C)N1O | CI | 0 |
CC1(C)N=C([C-](C#N)[N+](=O)C(=O)c2ccccc2)C(C)(C)N1O | CI | 0 |
CCC1(O)N=C(c2ccccc2)c2ccccc2-n2cccc21 | CI | 0 |
CCOC(=O)C1(O)N=C(c2ccccc2)c2ccccc2-n2cccc21 | CI | 0 |
CCc1ccccc1C(C(=O)NC1CN2CCC1CC2)c1ccsc1 | CI | 0 |
COc1ccccc1C(C(=O)NC1CN2CCC1CC2)c1ccsc1 | CI | 0 |
O=C1C(C(c2ccccc2)N2CCOCC2)=C(O)C(c2ccccc2)N1c1ccccc1 | CI | 0 |
O=C1C(C(c2ccc([N+](=O)[O-])cc2)N2CCOCC2)=C(O)C(c2ccccc2)N1c1ccccc1 | CI | 0 |
COc1ccc(C=C2C(=O)C(c3ccccc3)N(c3ccccc3)C2=O)cc1OC | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C1c1ccccc1 | CM | 1 |
COc1ccc2c(c1)C(=O)C(Nc1ccc(C=O)cc1)(OC)C(OC)(c1ccc([N+](=O)[O-])cc1)O2 | CI | 0 |
COC1(Nc2ccc(C=O)cc2)C(=O)c2ccccc2OC1(OC)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=Cc1cn(CCCCCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | CI | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | CI | 0 |
C=C(O)c1ccccc1C#Cc1ccccc1C(=O)OC | CI | 0 |
COC(=O)c1cccc(OC)c1C#Cc1c(OC)cccc1OC | CI | 0 |
Cc1nc2[nH]ncn2c(=O)c1CCO | CI | 0 |
Cc1nc2[nH]ncn2c(=O)c1CCCl | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CCC(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C(F)(F)F)s1 | CI | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1nnc(C(C)(C)C)s1 | CI | 0 |
O=C(C=C(Nc1ccccc1O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
COc1ccccc1NC(=CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | CI | 0 |
Cc1cn(C2CC(Sc3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(CC#N)Sc1ccccc1 | CI | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(OC)n(C)c2=O)N1 | CI | 0 |
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