smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 | CI | 0 |
CC(C)OC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 | CI | 0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=C(C(=O)O)C(C)=CC(=O)O | CI | 0 |
CCCCC(C(=O)O)C1=CCCCC1 | CI | 0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O | CI | 0 |
O=C(O)CC1CC=CCC1CC(=O)O | CI | 0 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O | CI | 0 |
CC(=O)C1CC=C(C)CC1 | CI | 0 |
CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | CI | 0 |
CC(=CCS(=O)(=O)CCNC(=N)N)CCC=C(C)CCC1(C)C(C)=CCCC1C | CI | 0 |
CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CCC1(C)C(C)=CCCC1C | CI | 0 |
CSC1C=C(C(C)C)CCC1(C)SC | CI | 0 |
CC(=O)NC1CC(C(C)(C)NC(C)=O)CC=C1C | CI | 0 |
CCNC1CC(C(C)(C)NCC)CC=C1C | CI | 0 |
CCCCN=C(OC1C=CCCC1)SC | CI | 0 |
COC(C)(C)C1=CCC(C)CC1 | CI | 0 |
C=CCOC(C)(C)C1=CCC(C)CC1 | CI | 0 |
CC1=C(C)CC(C#N)(C#N)C(C#N)(C#N)C1 | CI | 0 |
CC1=CC(O)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | CI | 0 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)C1=CCCCC1)N(NC(=O)OCC)C(=O)OCC | CI | 0 |
CC(=O)NC(C)(C)C1CC=C(C)CC1 | CI | 0 |
COC1(CCO)CC=CCC1(CCO)OC | CI | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1CC=CCC1NC(=O)CNC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NC1CC=CCC1NC(=O)OC(C)(C)C | CI | 0 |
N#CCN(CC#N)C1CC=CCC1N(CC#N)CC#N | CI | 0 |
CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1 | CI | 0 |
Oc1ccc(Nc2ccccc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1Nc1ccccc1[N+](=O)[O-] | CI | 0 |
CC(C)=CCCC(C)=CCOC(=O)N(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cccc(Nc2ccccc2C(=O)O)c1C | CI | 0 |
O=C(O)c1cccc(Nc2ccccc2C(=O)O)c1 | CI | 0 |
CC(=S)N(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cc([N+](=O)[O-])ccc1Nc1cccc(Cl)c1C | CI | 0 |
CCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1Nc1ccccc1 | CI | 0 |
N#Cc1ccccc1Nc1ccccc1S | CI | 0 |
CC(C)(C)c1cc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)(C)C)c1O | CI | 0 |
CC(C)(C)c1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)(C)C)c1O | CI | 0 |
O=[N+]([O-])c1ccc(N(CCS(=O)O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1ccc(N(CCS)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
CN(C)CCNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | CI | 0 |
CCN(CC)CCCNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | CI | 0 |
CC(C)NCCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | CI | 0 |
CN(C)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | CI | 0 |
CCN(CC)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl | CI | 0 |
CCN(CC)CCCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | CI | 0 |
[N-]=[N+]=CC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 | CM | 1 |
COc1ccc(N(C(=O)NCCO)c2ccccc2)cc1 | CI | 0 |
O=C(O)c1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1 | CI | 0 |
CCNC(=S)NNC(=O)c1ccccc1Nc1ccccc1C(=O)NNC(=S)NCC | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2.O=C(O)C(O)C(O)C(=O)O | CI | 0 |
COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | CI | 0 |
CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2 | CI | 0 |
COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C([N+](C)(C)C)CC2 | CI | 0 |
CCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1cccc(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | CI | 0 |
COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | CI | 0 |
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | CI | 0 |
CCCCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2 | CI | 0 |
CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2 | CI | 0 |
CC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3ccc(Cl)cc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | CI | 0 |
COc1ccc(-c2cc(-c3ccc(C)cc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)n(C3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | CI | 0 |
CC(=O)OC1COC(n2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c1=S | CI | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OCC(O)C(O)C2O)c1=S | CI | 0 |
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | CI | 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1O | CI | 0 |
CCOC(=O)c1c(-c2ccc(OC)c(O)c2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | CI | 0 |
COc1cc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)ccc1O | CI | 0 |
CCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(-c2ccc(OC)c(O)c2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | CI | 0 |
c1ccc(C2=NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Fc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
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