Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CCCC(=O)OC1C(C(O)CO)OC2OC(C)(C)OC21
CI
0
CCOC(=O)NC1C(CC(=O)OC)OC2OC(C)(C)OC21
CI
0
CSC(=S)OC1C(CO[Si](C)(C)C(C)(C)C)OC2OC(C)(C)OC21
CI
0
CC(=O)NC1C(CO)OC2OC(C)(C)OC21
CI
0
CC1(C)OC2OC(CO)C(OS(C)(=O)=O)C2O1
CI
0
CC1(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])C2O1
CI
0
CC1(C)OC2OC(CO)C(N=[N+]=[N-])C2O1
CI
0
COC(=O)CNCC1OC2OC(C)(C)OC2C1N=[N+]=[N-]
CI
0
Cc1nc2c(nc1C)C(=O)C=CC2=O
CI
0
CCCc1nc2c(nc1C)C(=O)C=CC2=O
CI
0
Cc1nc2c(nc1C)C(=O)C(N)=CC2=O
CI
0
Cc1nc2c(nc1C)C(=O)C(N(C)C)=CC2=O
CI
0
CCN(CC)C1=CC(=O)c2nc(C)c(C)nc2C1=O
CI
0
Cc1nc2c(nc1C)C(=O)C(Br)=CC2=O
CI
0
Cc1nc2c(nc1C)C(=O)C(Cl)=CC2=O
CI
0
Cc1nc2c(nc1C)C(=O)C(Br)=C(N)C2=O
CI
0
Cc1nc2c(nc1C)C(=O)C(Cl)=C(N)C2=O
CI
0
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14
CI
0
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(O)(C(OC)C23)C14
CI
0
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14
CI
0
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14
CI
0
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O
CI
0
CCN1CC2(CO)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14
CI
0
CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6O)C(C(OC(C)=O)C23)C14
CI
0
CCOC12CC(OC)C3(O)CC(C1C3O)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43
CI
0
CCN1CC2(C)CCC(O)C34C5CC6CCC(O)(C(CC23)C14)C5C6O
CI
0
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc21
CI
0
CN(C)c1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1
CI
0
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
CI
0
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
CI
0
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
CI
0
CC(=O)Nc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1
CI
0
COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(OC)c1OC
CI
0
CCOc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC
CI
0
COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(Br)c1O
CI
0
CC(=O)Nc1cc(N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccc(N)cc4)cc3C)cc2C)c(S(=O)(=O)O)cc1N=Nc1ccc(S(=O)(=O)O)cc1
CA
1
COc1cc(N=Nc2cc(NC(C)=O)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c(C)cc1N=Nc1ccc(NC(=O)c2ccc(N)cc2)cc1C
CA
1
COc1cc(N=Nc2ccc(N=Nc3cc(NC(C)=O)c(N=Nc4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(C)c2)c(C)cc1NC(=O)c1ccc(N)cc1
CA
1
COc1cc(N=Nc2cc(NC(C)=O)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c(C)cc1N=Nc1cc(OC)c(NC(=O)c2ccc(N)cc2)cc1C
CA
1
CC(=O)Nc1cc(N=Nc2ccc(NC(=O)c3ccc(N)cc3)cc2C)c(S(=O)(=O)O)cc1N=Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
CA
1
CC(=O)Nc1cc(N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccc(N)cc4)cc3C)cc2C)c(S(=O)(=O)O)cc1N=Nc1ccc(C(=O)O)cc1
CM
1
CC(=O)Nc1cc(N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccc(N)cc4)cc3C)cc2C)c(S(=O)(=O)O)cc1N=Nc1cccc(C(=O)O)c1
CM
1
COc1cc(N=Nc2cc(NC(C)=O)c(N=Nc3ccc(C(=O)O)cc3)cc2S(=O)(=O)O)c(C)cc1N=Nc1ccc(NC(=O)c2ccc(N)cc2)cc1C
CM
1
COc1cc(N=Nc2cc(NC(C)=O)c(N=Nc3ccc(C(=O)O)cc3)cc2S(=O)(=O)O)c(C)cc1N=Nc1cc(OC)c(NC(=O)c2ccc(N)cc2)cc1C
CM
1
NC1(C(=O)O)CCCCC1c1ccccc1
CI
0
CC(C)COC(=N)c1ccccc1C1(O)CCCCC1
CI
0
CC(C)(C)C1CCC(O)(c2ccccc2)CC1
CI
0
CC(=NNC(N)=S)c1ccc(C2CCCCC2)cc1
CI
0
CC(=O)OC1CCCCC1c1ccccc1
CI
0
COc1ccc(C2(O)CCCCC2)cc1
CI
0
COc1ccc(C2CCC(Cl)(OC)CC2C=O)cc1
CI
0
CCN(CCO)C(=O)C1(c2ccccc2)CCCCC1
CM
1
O=NC1(c2ccccc2)CCCCC1[N+](=O)[O-]
CI
0
Cc1nc2nc(S)nc(O)c2nc1O
CI
0
CNc1ncnc2nc(C)c(C)nc12
CI
0
Cc1cnc2nc(N)nc(N)c2n1
CI
0
CSc1nc(O)c2ncc(C(O)C(O)C(O)CO)nc2n1
CI
0
CSc1nc(O)c2nccnc2n1
CI
0
CSc1nc(O)c2nc(C)c(C)nc2n1
CI
0
CSc1nc(O)c2nc(C)c(O)nc2n1
CI
0
COc1nc(O)c2nc(C(O)C(O)CO)cnc2n1
CI
0
COc1nc(O)c2nc(C(OC(C)=O)C(COC(C)=O)OC(C)=O)cnc2n1
CI
0
O=c1c(SCc2ccccc2)c(SCc2ccccc2)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccc(Cl)cc2Cl)c(SCc2ccc(Cl)cc2Cl)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccc(Cl)c(Cl)c2)c(SCc2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccc(Br)cc2)c(SCc2ccc(Br)cc2)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccccc2Cl)c(SCc2ccccc2Cl)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccc(Cl)cc2)c(SCc2ccc(Cl)cc2)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccccc2F)c(SCc2ccccc2F)cnn1-c1ccccc1
CI
0
O=c1c(SCc2cccc(F)c2)c(SCc2cccc(F)c2)cnn1-c1ccccc1
CI
0
O=c1c(SCc2ccc(F)cc2)c(SCc2ccc(F)cc2)cnn1-c1ccccc1
CI
0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1
CI
0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1
CI
0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(O)c1
CI
0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Br)c1
CM
1
CN1CCN=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1
CI
0
O=C(O)c1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(C(=O)O)cc1C(=O)Nc1ccc(C2=NCCN2)cc1
CI
0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(F)c1
CM
1
CSc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1
CI
0
O=C(Nc1ccc(C2=NCCN2)c(O)c1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)c(O)c2)cc1
CM
1
O=C(C=Cc1cccc(O)c1)C=Cc1cccc(O)c1
CM
1
COc1ccccc1C=CC(=O)C=Cc1ccccc1O
CI
0
O=C(C=Cc1ccccc1)C=Cc1ccccc1
CI
0
CN(C)c1ccc(C=CC(=O)C=Cc2ccc(N(C)C)cc2)cc1
CI
0
O=C(C=Cc1ccccc1)C=Cc1ccccc1O
CI
0
COc1cc(C=CC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
CI
0
CC(=O)Oc1ccccc1C=CC(=O)C=Cc1ccccc1OC(C)=O
CI
0
COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2)cc1
CI
0
COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1
CI
0
CC1(c2ccccc2)OC(=O)c2ccccc21
CI
0
COC1(c2ccccc2)OC(=O)c2ccccc21
CI
0
CCOC(=O)C(C(=O)OCC)C1(c2ccccc2)OC(=O)c2ccccc21
CI
0
CCOC(=O)C(C)(C(=O)OCC)C1(c2ccccc2)OC(=O)c2ccccc21
CI
0
CCOC(=O)CC1(c2ccccc2)OC(=O)c2ccccc21
CI
0
CCOC1(c2ccccc2)OC(=O)c2ccccc21
CI
0
COC1(c2ccccc2C)OC(=O)c2c(C)cccc21
CM
1
COC1(c2ccc(C)cc2C)OC(=O)c2c(C)cccc21
CI
0
Cc1ccccc1C1OC(=O)c2ccccc21
CI
0
NN=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
CI
0
NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
CI
0