smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccccc1C(C#N)C(=O)C(=O)Nc1nc([N+](=O)[O-])cs1 | 0 |
O=C(CC(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
CCCCCCC(=O)CC(=O)C(=O)Nc1ccccc1C | 0 |
COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)C(=O)N(c2ccc(Cl)cc2Cl)C1=O | 0 |
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)C2=NO)cc1C | 0 |
O=C1NC(=O)C2C(=O)NC(=O)C1C2c1c(Cl)cccc1Cl | 0 |
N#CC1=C(Cl)NC(Cl)=C(C#N)C1c1ccc(Cl)cc1 | 0 |
N#CC1=C(Cl)NC(Cl)=C(C#N)C1c1c(Cl)cccc1Cl | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(O)(=[OH+])OCC[N+](C)(C)C)CCC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OCCN(C)C)CCC4(C)C3CCC12C | 0 |
C#CCN(N=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
COC(=O)C1C(CO)C(n2cc(C)c(=O)[nH]c2=O)C1(C)C | 0 |
Nc1ncnc2c1ncn2C1C(CO)C(CO)C12SCCCS2 | 0 |
COC(=O)C1CC(F)(F)C1n1cnc2c(N)ncnc21 | 0 |
Nc1ncnc2c1ncn2C1C(CO)CC1(F)F | 0 |
CC1(CO)CC(O)C(n2cnc3c(N)ncnc32)O1 | 0 |
CC1(C)C(CO)C(CO)C1n1cnc2c(N)ncnc21 | 0 |
Cc1cn(C2C(CO)C(CO)C2(C)C)c(=O)[nH]c1=O | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccccc1Cl | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(n3ccc4ccccc43)CC2c2ccccc2)c1 | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1cccc(Cl)c1 | 0 |
Cc1cn(C2CC(NC(=N)NO)C(CO)O2)c(=O)[nH]c1=O | 0 |
COc1cc2c(cc1O)CN1CCC23C=CC(O)CC13 | 0 |
[N-]=[N+]=NC1C(O)C(O)C(O)C(O)C1O | 0 |
NC(=O)C#CC#CC#CCO | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1ccccc1C2=O | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cc(Cl)cc(Cl)c1C2=O | 0 |
O=C1Nc2ccccc2NC1=CC(=O)c1ccccc1O | 0 |
COc1ccc(NC(=O)C(=NO)C(C)=O)cc1 | 0 |
COc1ccccc1OCC(COC(=O)Nc1ccc(C)cc1)OC(=O)Nc1ccc(C)cc1 | 0 |
CC(=O)C(=NO)C(=O)NCc1ccccc1 | 0 |
Cl.O=C1OC(O)C(Oc2c(Cl)cccc2Cl)=C1Cl | 0 |
NC(=O)OCC(COc1ccc(Cl)cc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
CC(=O)C(=NO)C(=O)NCCc1ccccc1 | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O | 0 |
NC(=O)OCC(COc1ccc(Cl)cc1)OC(=O)c1ccccc1Cl | 0 |
O=C(O)C=CC(=O)Nc1ncn[nH]1 | 0 |
Cc1cc(O)nc(CNC(=O)Cc2ccccc2)n1 | 0 |
CCC(=O)CCC1=Nc2nnc(CCCCc3nnc4n3C(=O)C(CCC(=O)CC)=N4)n2C1=O | 1 |
CCOC=C1N=C(c2ccccc2Br)OC1=O | 0 |
CCC=C1N=C(c2ccc(Cl)cc2)OC1=O | 0 |
CC1=Nc2ccccc2SC(c2c(Cl)cccc2Cl)C1 | 0 |
Clc1ccc(C2=Nc3ccccc3SC(c3ccc(Cl)c(Cl)c3)C2)c(Cl)c1 | 0 |
O=C1C2Nc3ccccc3SC2C(=O)N1c1ccc(Br)cc1 | 0 |
CCOC=C1N=C(C(Cl)c2ccccc2)OC1=O | 0 |
CCOC=C1N=C(c2ccc(Cl)c(Cl)c2)OC1=O | 0 |
CC1(c2ccc(Cl)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O | 0 |
O=C1NC(=O)C2C(=O)NC(=O)C1C2(c1ccccc1)c1ccc(Cl)cc1 | 0 |
CC1(c2cccc(N)c2)C2C(=O)NC(=O)C1C(=O)NC2=O | 0 |
CC1(c2ccc(F)cc2)C(C#N)C(=O)NC(=O)C1C#N | 0 |
CC1(c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)NC(=O)C1C#N | 0 |
O=C1NC(=O)C2C(=O)NC(=O)C1C2(c1ccccc1)c1cc[nH]c1 | 0 |
COC(=O)C(C#N)=C1c2ccccc2Oc2ccccc21 | 0 |
CC1(c2ccccc2Cl)C(C#N)C(=O)NC(=O)C1C#N | 0 |
CCCCCC1C2C(=O)NC(=O)C1C(=O)NC2=O | 0 |
CC1(c2ccc(F)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O | 0 |
COC(=O)C(C#N)=C1CCc2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)n2nc(Oc3ccc(Cl)c(Cl)c3)[nH]c2=N)cc1 | 0 |
O=C1NC(=O)C2C(=O)NC(=O)C1C2Cc1ccco1 | 0 |
Clc1ccc(C2=Nc3ccccc3SC(c3cccs3)C2)cc1 | 0 |
CC1CC(c2cccc3c2OCO3)=Nc2ccccc2S1 | 0 |
Cc1ccc(C(=O)C(C2=Nc3n[nH]c(=N)n3C2=O)C2=Nc3n[nH]c(=N)n3C2=O)cc1 | 0 |
COC(=O)C(CCCCCCCC(C(=O)OC)C1=Nc2n[nH]c(=N)n2C1=O)C1=Nc2n[nH]c(=N)n2C1=O | 0 |
CC(=S)NNC(=O)c1ccncc1 | 0 |
OCC(O)COc1ccc(F)cc1 | 0 |
CC(C)c1cc(OCC(O)CO)cc(C(C)C)c1 | 0 |
Cc1ccc(S(=O)(=O)N(NC(=N)Oc2ccc(Cl)cc2)C(=N)Oc2ccc(Cl)cc2)cc1 | 0 |
OCC(O)COc1c(Cl)ccc(Cl)c1Cl | 0 |
COC(=O)C(=O)C1CCCCC(C2=NC3NNC(=N)N3C2=O)C1=O | 0 |
Cc1cc(O)nc(CNC(=O)c2ccc3ccccc3c2)n1 | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1O)c1cccc([N+](=O)[O-])c1 | 0 |
O=S1c2ccccc2N=C(c2ccc(Cl)cc2)CC1c1cccs1 | 0 |
CC1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2S1 | 0 |
Cc1cc(O)nc(CNC(=O)c2cccc3ccccc23)n1 | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)c1ccccc1 | 0 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O | 0 |
O=C1C2Nc3ccccc3SC2C(=O)N1c1cccc([N+](=O)[O-])c1 | 0 |
Cc1cc(O)nc(CNC(=O)c2cccc(C(=O)NCc3cc(O)nc(C)n3)c2)n1 | 0 |
CC(=O)C(=NO)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
N#CC1=C(O)NC(O)=C(C#N)C1c1ccc(Cl)cc1Cl | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)C(C)=O | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)C(C)=O | 0 |
CCOC(=O)C(C#N)=Cc1cccc(F)c1 | 0 |
CCOC(=O)C(C#N)=Cc1ccc(C#N)cc1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(F)cc1 | 0 |
N#CC(=Cc1cccc(C#N)c1)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccc(Cl)cc1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccc(C#N)cc1)C(=O)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(Cl)cc1 | 0 |
N#Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 | 0 |
CC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2ccccc2F)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2cccc(C#N)c2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccc(N(C)C)cc2)C(=O)O1 | 0 |
COc1ccc(C=C2N=C(C)OC2=O)cc1 | 0 |
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