smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)CCNC(=O)Cn1cc([N+](=O)[O-])c(=O)c2ccccc21.Cl | CI | 0 |
O=S(=O)(O)SCC1=NCCN1 | CI | 0 |
NCC1=NCCN1 | CI | 0 |
CCCC(O)(CCC)C1=NCCN1 | CI | 0 |
CCCCCC(C)(O)C1=NCCN1 | CI | 0 |
CCCCCCCCCCCCCCCC1=NCCN1C | CI | 0 |
CCCCCCCCCCCCCC1=NCC(C)(C)N1 | CI | 0 |
CSC1=NC(C(N)=O)C(N)N1C | CI | 0 |
CN(NC(=O)CCCl)C1=NCCN1.I | CI | 0 |
CCOC(=O)C(=O)C(=O)NN(C)C1=NCCN1.I | CI | 0 |
I.O=C(CCCl)NNC1=NCCN1 | CI | 0 |
CCOC(=O)CC(=O)C(=O)NNC1=NCCN1.I | CI | 0 |
COc1cc2cnc3c4cc(OC)c(OC)cc4ccc3c2cc1OC | CI | 0 |
COc1cc2cnc3c4ccccc4ccc3c2cc1OC | CI | 0 |
CCOc1cc2ccc3c4cc(OC)c(OC)cc4cnc3c2cc1OCC | CI | 0 |
CCOc1cc2c(cnc3c4cc(OC)c(OC)cc4ccc23)cc1OC | CI | 0 |
COc1cc2cnc3c4cc(OC(C)C)c(OC)cc4ccc3c2cc1OC | CI | 0 |
COc1cc2ccc3c4cc(OC)c(OC(C)C)cc4cnc3c2cc1OC | CI | 0 |
COc1cc2cnc3c4cc(OC)c(OC(C)C)cc4ccc3c2cc1OC | CI | 0 |
COc1cc2ccc3c4ccccc4cnc3c2cc1OC | CI | 0 |
COc1cc2cnc3c4cc(O)ccc4ccc3c2cc1OC | CI | 0 |
CCOc1cc2cnc3c4cc(OC)c(OC)cc4ccc3c2cc1OC | CI | 0 |
COc1ccc2c(cnc3c4cc(OC)c(OC)cc4ccc23)c1 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc2c1 | CI | 0 |
Cc1cc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2cc1C | CI | 0 |
Brc1cccc(-c2nc3ccccc3[nH]2)c1 | CI | 0 |
Cc1ccc(Cl)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 | CI | 0 |
Cc1cc2nc(-c3ccccc3Cl)[nH]c2cc1C | CI | 0 |
Clc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 | CI | 0 |
Cc1ccc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2c1 | CI | 0 |
O=[N+]([O-])c1cccc(-c2nc3ccccc3[nH]2)c1 | CI | 0 |
Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 | CI | 0 |
Cc1ccc2[nH]c(-c3ccccc3Cl)nc2c1 | CI | 0 |
CCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 | CI | 0 |
N#CCC1COc2ccccc2O1 | CI | 0 |
CCOC(=O)C(CC1COc2ccccc2O1)C(=O)OCC | CI | 0 |
O=C(O)CCC1COc2ccccc2O1 | CI | 0 |
CCN(CCO)CC1COc2ccccc2O1 | CI | 0 |
ClCCCC1COc2ccccc2O1 | CI | 0 |
CN(CCO)CCCC1COc2ccccc2O1 | CI | 0 |
OCC1COc2cc(Cl)c(Cl)cc2O1 | CI | 0 |
N#CSCC1COc2ccccc2O1 | CI | 0 |
OCC(CO)CC1COc2ccccc2O1 | CI | 0 |
CN(CCO)CCC1COc2ccccc2O1 | CI | 0 |
CC1(C)Oc2ccccc2OC1O | CI | 0 |
COc1c(OC)c(OC)c2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1OC | CI | 0 |
COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O | CI | 0 |
COc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC | CI | 0 |
COc1cc2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c(O)c1OC | CI | 0 |
COc1cc2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c(OC)c1OC | CM | 1 |
COc1c(OC)c(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC | CI | 0 |
COc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1 | CI | 0 |
COc1c(OC)c(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1O | CI | 0 |
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1 | CI | 0 |
COc1cc2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c(OC)c1O | CI | 0 |
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC | CI | 0 |
O=c1cc(-c2ccccc2)c2ccc(O)cc2o1 | CI | 0 |
CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O | CI | 0 |
Cc1c(OC(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12 | CI | 0 |
CC(Oc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1)C(=O)O | CI | 0 |
CC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)O | CI | 0 |
COc1cc(OC)c2c(-c3ccc(O)cc3)cc(=O)oc2c1 | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1 | CI | 0 |
CSCCC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | CI | 0 |
CC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | CI | 0 |
CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | CI | 0 |
Cc1cccc(C2OC(=O)c3c2ccc2ccccc32)c1 | CI | 0 |
CC1(c2ccc(F)cc2)OC(=O)c2c1ccc1ccccc21 | CI | 0 |
CC1(c2ccccc2)OC(=O)c2c1ccc1ccccc21 | CI | 0 |
CC1(c2ccc(Cl)cc2)OC(=O)c2c1ccc1ccccc21 | CI | 0 |
O=C1OC(c2cccc(C(F)(F)F)c2)c2ccc3ccccc3c21 | CI | 0 |
COc1ccc(OC)c2c3c(ccc12)C(c1ccccc1)OC3=O | CI | 0 |
Cc1ccc(C2OC(=O)c3c2ccc2ccccc32)cc1 | CI | 0 |
COc1ccc(OC)c2c3c(ccc12)C(C)(c1ccccc1)OC3=O | CI | 0 |
Cc1cc(Cl)ccc1C1OC(=O)c2c1ccc1ccccc21 | CI | 0 |
COc1ccc(C2OC(=O)c3c2ccc2ccccc32)c(C)c1 | CI | 0 |
CSc1ccc(C2OC(=O)c3c2ccc2ccccc32)c(C)c1 | CI | 0 |
O=c1c(Cl)c(Cl)cnn1CCCl | CI | 0 |
COc1ccc(=O)n(C)n1 | CI | 0 |
CCOP(=S)(CC)Oc1cnn(C)c(=O)c1SCC | CI | 0 |
CCSc1c(S)cnn(C)c1=O | CM | 1 |
CN(CCO)c1cnn(CCO)c(=O)c1Cl | CI | 0 |
NC(=O)n1ncc(Cl)c(Cl)c1=O | CI | 0 |
N=C(N)n1ncc(Cl)c(Cl)c1=O | CI | 0 |
CC(=O)CCn1ncc(Cl)c(Cl)c1=O | CI | 0 |
CCOC(=O)CCn1ncc(Cl)c(Cl)c1=O | CI | 0 |
COC(=O)C(=O)CC(=O)CCn1ncc(Cl)c(Cl)c1=O | CI | 0 |
NC(=O)C(=O)n1ncc(Cl)c(Cl)c1=O | CI | 0 |
CN(C)Cc1c[nH]c2ncnc(O)c12 | CI | 0 |
N=C(N)CCNC(=O)c1c[nH]c2nc(N)nc(O)c12 | CI | 0 |
Cc1c(C)n(COCCO)c2ncnc(N)c12 | CI | 0 |
CCOC(=O)CSc1[nH]c2nc(C)nc(Cl)c2c1C#N | CI | 0 |
CSc1nc(O)c2cc[nH]c2n1 | CI | 0 |
NC(=S)Nc1nc(S)nc2[nH]ccc12 | CM | 1 |
CCOC(=O)c1[nH]c2nc(SC)nc(NC)c2c1N | CI | 0 |
Nc1ncnc2c1ccn2CC#CCO | CI | 0 |
Nc1ncnc2c1ccn2CC=CCO | CI | 0 |
Nc1ncnc2c1ccn2CC=C(CO)CO | CI | 0 |
Nc1ncnc2c1ccn2COC(CO)CO | CI | 0 |
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