Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
Cc1ccc(N=Nc2ccc(O)c(CN(C)C)c2)cc1C
CI
0
Cc1cccc(C)c1N=Nc1ccc(O)c(CN(C)C)c1
CI
0
CN(C)Cc1cc(N=Nc2ccccc2Cl)cc(CN(C)C)c1O
CI
0
CN(C)Cc1cc(N=Nc2ccccc2)cc(CN(C)C)c1O.Cl
CI
0
CN(C)Cc1cc(N=Nc2ccc(Cl)c(Cl)c2)ccc1O
CI
0
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN(C)C)c1O.Cl
CI
0
N#CC(C#N)=Cc1ccc(SCc2ccc(Cl)cc2)cc1
CI
0
N#CC(Sc1ccccc1)c1ccccc1
CI
0
CCOC(=O)C(NO)C(Sc1ccccc1)c1ccc(OC)cc1
CI
0
COC(=O)c1ccc(CSc2ccccc2)cc1
CI
0
COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
CI
0
COC(=O)c1ccc(CSc2ccccc2C(=O)O)cc1
CI
0
COC(=O)c1ccc(CSc2ccccc2C(=O)OC)cc1
CI
0
O=C(O)c1ccc(CSc2ccccc2)c([N+](=O)[O-])c1
CI
0
COc1ccc(SCc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
CI
0
O=C(O)c1ccc(CSc2ccc(Cl)cc2)c([N+](=O)[O-])c1
CI
0
O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
CI
0
Nc1ccc(SCc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
CI
0
O=C(O)c1ccc(CSc2ccccc2C(=O)O)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccc(Cl)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2C(=O)O)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2C(=O)OCC)c([N+](=O)[O-])c1
CI
0
COc1ccc(SCc2ccc(C(=O)O)cc2)cc1
CI
0
O=C(O)c1ccc(CSc2ccc(Cl)cc2)cc1
CI
0
O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1
CI
0
Nc1ccc(SCc2ccc(C(=O)O)cc2)cc1
CI
0
O=C(O)c1ccc(CSc2ccccc2C(=O)O)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2C(=O)O)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2C(=O)OCC)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccc(OC)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccc(N)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CSc2ccccc2)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccc(OC)cc2)cc1
CI
0
CCOC(=O)c1ccc(CSc2ccc(N)cc2)cc1
CI
0
COC(=O)c1ccc(CSc2ccc(OC)cc2)cc1
CI
0
COC(=O)c1ccc(CSc2ccc(N)cc2)cc1
CI
0
O=[N+]([O-])c1ccccc1SCc1ccccc1
CI
0
CC(C)C(=O)CC(Sc1ccc(N)cc1)c1ccccc1.Cl
CI
0
COc1ccc(SCc2cc(OC)ccc2OC)cc1
CI
0
Oc1ccc(SCc2cc(O)ccc2O)cc1
CI
0
COc1cc(CSc2ccc(O)cc2)cc(OC)c1OC
CI
0
COc1cc(CSc2ccc(O)cc2)cc(O)c1O
CI
0
Oc1ccc(SCc2cc(O)c(O)c(O)c2)cc1
CI
0
COc1ccc(SCc2cc(OC)c(OC)c(OC)c2)cc1OC
CI
0
COc1ccc(OC)c(CSc2ccc(OC)c(OC)c2)c1
CI
0
O=C(O)c1ccccc1SCc1cc(O)ccc1O
CI
0
Sc1cnnc2ccccc12
CI
0
COc1cc2nncc(S)c2cc1OC
CM
1
COc1cc2nncc(Cl)c2cc1OC
CI
0
CSc1cnnc2ccccc12
CI
0
COc1cc2nncc(SC)c2cc1OC
CI
0
Oc1cnnc2ccc(F)cc12
CI
0
Sc1ccc2nncc(S)c2c1
CI
0
CSc1ccc2nncc(SC)c2c1
CI
0
Oc1cc2c(Cl)cccc2nn1
CI
0
Oc1cc2ccc(Cl)cc2nn1
CI
0
CCN(CC)CCCNc1cnnc2cc(Cl)ccc12
CI
0
O=C(O)c1cnnc2ccccc12
CI
0
Fc1cccc2c(S)cnnc12
CI
0
Sc1cnnc2c(Cl)cccc12
CI
0
Sc1cnnc2c(Br)cccc12
CI
0
Oc1cnnc2ccccc12
CI
0
Cc1nnc2ccccc2c1O
CI
0
OCC(CO)c1cnnc2ccccc12
CI
0
Oc1cnnc2c(Cl)cccc12
CI
0
Oc1cnnc2c(F)cccc12
CI
0
Oc1cnnc2ccc(Br)cc12
CI
0
Sc1cnnc2ccc(Br)cc12
CI
0
Oc1cnnc2c(Br)cccc12
CI
0
Oc1cnnc2cccc(Cl)c12
CI
0
Cc1nnc2ccc(Br)cc2c1O
CI
0
Oc1cnnc2c(Br)cc(Br)cc12
CI
0
Oc1cnnc2cc(Cl)ccc12
CI
0
Cc1nnc2ccc([N+](=O)[O-])cc2c1O
CI
0
CS(=O)(=O)c1cnnc2ccccc12
CI
0
COc1cnnc2ccccc12
CI
0
Oc1nnc2ccccc2c1Cl
CI
0
OC(Cc1cnnc2ccccc12)C(Cl)(Cl)Cl
CI
0
Cc1cc2nnc(C(N)=O)c(N)c2cc1C
CI
0
NC(=O)c1nnc2ccc(F)cc2c1N
CI
0
NC(=O)c1nnc2cc(F)ccc2c1N
CI
0
NC(=O)c1nnc2cc(F)c(F)cc2c1N
CI
0
NC(=O)c1nnc2c(F)cccc2c1N
CI
0
Nc1c(C(=O)O)nnc2ccc(Cl)cc12
CI
0
Nc1c(C(=O)O)nnc2cc(Cl)ccc12
CI
0
Nc1c(C(=O)O)nnc2cc(Cl)c(Cl)cc12
CI
0
CC(C)=NNc1cnnc2ccc([N+](=O)[O-])cc12
CI
0
O=[N+]([O-])c1cccc2nnccc12
CI
0
Nc1cccc2nnccc12
CI
0
COc1ccc(C(=O)c2ccccc2)c(O)c1
CI
0
Cc1ccccc1C(=O)c1ccccc1C(=O)O
CI
0
O=C(O)c1ccc(C(=O)O)c(C(=O)c2cc(C(=O)O)ccc2C(=O)O)c1
CI
0
COc1ccc(C(=O)c2ccccc2O)c(O)c1
CI
0
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
CI
0
O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
CI
0
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
CI
0
O=Nc1ccc(Cl)cc1C(=O)c1ccccc1
CI
0