smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1CCC(=O)C(C(=O)CC2CC(=O)N(C)C(=O)C2)C1 | CI | 0 |
Clc1cccc(-c2ccc[nH]2)c1 | CI | 0 |
COc1c(Br)cc(Br)c(OC)c1-c1ccc[nH]1 | CI | 0 |
COc1c(Br)cc(Br)c(OC)c1-c1[nH]c(Br)c(Br)c1Br | CI | 0 |
Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br | CI | 0 |
CCOC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 | CI | 0 |
C=CCn1c(N)c(C#N)c(C#N)c1-c1ccccc1 | CI | 0 |
CON(C)c1nc2ccccc2o1 | CI | 0 |
CCN(CC)CSc1nc2ccccc2o1 | CI | 0 |
COC(=O)Cc1nc2ccccc2o1 | CI | 0 |
CCCCN(CCCC)C(=O)C(=O)C(C(=O)C(=O)OC)c1nc2ccccc2o1 | CI | 0 |
Cc1cc2nc(CC(C(F)(F)F)C(F)(F)F)oc2cc1C | CI | 0 |
COC(=O)c1nc2c(C)c(O)c(O)c(C(C)CCC=C(C)C)c2o1 | CI | 0 |
CCOC(=O)C(Cl)C1(O)Cc2cccc3cccc1c23 | CI | 0 |
Nc1ccc2c3c(ccc([N+](=O)[O-])c13)CC2 | CI | 0 |
CC(=NO)c1ccc2c3c(ccc([N+](=O)[O-])c13)CC2 | CI | 0 |
O=[N+]([O-])c1ccc2c([N+](=O)[O-])ccc3c2c1CC3 | CI | 0 |
NC(=O)SCC(=O)Nc1ccc2cccc3c2c1CC3 | CI | 0 |
O=C(O)CSCC(=O)Nc1ccc2cccc3c2c1CC3 | CI | 0 |
CC1(C)NC(=S)NC1=O | CI | 0 |
NC(=O)C(=CN1CC(=O)NC1=S)C(N)=O | CI | 0 |
N#CC(C#N)=CN1C(=O)CNC1=S | CI | 0 |
CCOC(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC | CI | 0 |
CCOC(=O)C(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC | CI | 0 |
N#CC(=CN1CC(=O)NC1=S)C(N)=O | CI | 0 |
Cn1c(N)c(N=O)c(=O)n(C)c1=S | CI | 0 |
CCOP(=O)(OCC)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OC | CI | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)C(N)=O | CI | 0 |
N#CC(C#N)=Cn1ccc(=O)[nH]c1=S | CI | 0 |
CCOC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OCC | CI | 0 |
COC(=O)C(C#N)=Cn1ccc(=O)[nH]c1=S | CI | 0 |
CN(C)CC1(C)Cc2sccc2C1=O | CI | 0 |
Cl.NC1CC(=O)c2c1sc(Cl)c2Cl | CI | 0 |
Cl.NC1CC(=O)c2c(Br)csc21 | CI | 0 |
Cl.NC1CC(=O)c2cc(Br)sc21 | CI | 0 |
Cc1cc2c(s1)C(N)CC2=O.Cl | CI | 0 |
Cl.NC1CC(=O)c2cc(Cl)sc21 | CI | 0 |
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 | CI | 0 |
O=C(Cc1ccccc1)c1ccc(O)cc1O | CI | 0 |
CCCNC(=O)c1ccccc1C(=O)C(Cl)c1ccccc1 | CI | 0 |
CCCCN(CCCC)C(=O)C(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
COc1ccc(CC(=O)c2cc(OC)c(OC)cc2C)cc1OC | CI | 0 |
COCOc1ccc(C(=O)C(C)c2ccc(OCOC)cc2OCOC)c(O)c1 | CI | 0 |
O=[N+]([O-])C1C=Nc2ccccc2N=C1 | CI | 0 |
CC1=Nc2ccccc2N=C(C)C1 | CI | 0 |
CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1.O=S(=O)(O)O | CI | 0 |
CC1=Nc2ccc(Cl)cc2N=C(C)C1 | CI | 0 |
CC1=Nc2ccc(C)cc2N=C(C)C1 | CI | 0 |
CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1 | CI | 0 |
CCc1noc(N)c1C#N | CI | 0 |
COc1onc(C)c1CC(=O)O | CI | 0 |
O=Cc1cc([N+](=O)[O-])no1 | CI | 0 |
CCOC(=O)CC(=Nc1cc(C)on1)N(CC)CC.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CCC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1cc(C)on1)C(F)(F)F | CI | 0 |
CCOC(=O)C(=O)Cc1nc2ccccc2n(C)c1=O | CI | 0 |
CN(C)c1ccc2nc(C(=O)O)c(=O)n(C)c2c1 | CI | 0 |
CCOC(=O)C(Cc1nc2ccccc2n(C)c1=O)=NO | CI | 0 |
Cn1c(=O)c(CC(C(=O)O)C(=O)O)nc2ccccc21 | CI | 0 |
Cn1c(=O)c(NC(=O)C(Cl)(Cl)Cl)nc2ccccc21 | CI | 0 |
CCOC(=O)c1nc2ccccc2n(CC)c1=O | CI | 0 |
CCCCC1(CCO)C(=O)NC(=S)NC1=O | CI | 0 |
CC=CCC1(C(C)C)C(=O)NC(=S)NC1=O | CI | 0 |
NC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=CN1C(=O)CC(=O)NC1=S)C(=O)OC | CI | 0 |
CCOC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)OCC | CI | 0 |
N#CC(=CN1C(=O)CC(=O)NC1=S)C(N)=O | CI | 0 |
CCN1C(=O)C(=O)C(CC)(CC)C1=O | CI | 0 |
COCCNC(=O)C1C(=O)C(=O)N(CCOC)C1=O | CI | 0 |
COCCCNC(=O)C1C(=O)C(=O)N(CCCOC)C1=O | CI | 0 |
CCCNC(=O)C1C(=O)C(=O)N(CCC)C1=O | CI | 0 |
N#CC1C(=O)NC(=O)C1=O | CI | 0 |
CC(=O)C1C(=O)NC(=O)C1=O | CI | 0 |
Cc1cc2c(c3[nH]c4ccccc4c13)C(=O)c1ccccc1C2=O | CI | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccccc21 | CI | 0 |
Cc1cc2c(c3c1c1ccccc1n3C)C(=O)c1ccccc1C2=O | CI | 0 |
Cc1cc2c3ccccc3n(C)c2c2c1C(=O)c1ccccc1C2=O | CI | 0 |
CCn1c2ccccc2c2ccc3c(c21)C(=O)c1ccccc1C3=O | CI | 0 |
COc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)c1ccccc1C4=O | CI | 0 |
O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1 | CI | 0 |
Fc1ccc(NC(=S)NN=Cc2c(Cl)cccc2Cl)cc1 | CI | 0 |
COc1ccc(C=NNC(=S)Nc2ccccc2)cc1 | CI | 0 |
S=C(NN=Cc1ccccc1Cl)Nc1ccccc1 | CI | 0 |
CN(C)c1ccc(C=NNC(=S)Nc2ccccc2)cc1 | CI | 0 |
COc1ccc(NC(=S)NN=Cc2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
CC1(c2ccc3ccccc3c2)OC(=O)c2ccccc21 | CI | 0 |
CC1(c2ccc3cccc(F)c3c2)OC(=O)c2ccccc21 | CI | 0 |
CC1(c2ccc3ccccc3c2)OC(=O)c2cccc(F)c21 | CI | 0 |
COc1cccc2c1C(c1ccc3ccccc3c1)OC2=O | CI | 0 |
COc1ccc2c(c1)C(c1ccc3ccccc3c1)OC2=O | CI | 0 |
COc1cc(C2(C)OC(=O)c3ccccc32)c(OC)c2ccccc12 | CI | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(COc1ccccc1)OC(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(NC(=O)OCC(COc2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccccc1OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 | CI | 0 |
COc1ccccc1OCC(COC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)OCC(COc2ccc(Cl)cc2Cl)OC(=O)Nc2ccc(C)cc2)cc1 | CI | 0 |
COc1ccccc1OCC(COC(=O)Nc1ccc(C)cc1)OC(=O)Nc1ccc(C)cc1 | CI | 0 |
N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | CI | 0 |
OCC1OC(n2ccc3c(O)ncnc32)C(O)C1O | CI | 0 |
CNC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | CI | 0 |
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