Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
O=C(CCl)Nc1ccc(SSc2ccc(NC(=O)CCl)cc2)cc1
CI
0
CNC(=O)Oc1ccc(Cl)cc1SSc1cc(Cl)ccc1OC(=O)NC
CI
0
Oc1c(Cl)cccc1SSc1cccc(Cl)c1O
CI
0
CNC(=O)Oc1c(Cl)cccc1SSc1cccc(Cl)c1OC(=O)NC
CI
0
O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
CI
0
Ic1ccc(SSc2ccc(I)cc2)cc1
CI
0
Oc1ccccc1SSc1ccccc1O
CI
0
S=C=Nc1ccc(SSc2ccc(N=C=S)cc2)cc1
CI
0
Clc1ccc(SSc2ccccc2)cc1
CI
0
Nc1ccc(S(N)(=O)=O)cc1SSc1cc(S(N)(=O)=O)ccc1N
CM
1
Nc1ccc(SSc2ccc(N)cc2)cc1
CI
0
COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
CM
1
O=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
CI
0
Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
CM
1
Cc1cc(C(=O)O)c(C)cc1SSc1cc(C)c(C(=O)O)cc1C
CM
1
COc1cc(SSc2ccc(N)c(OC)c2)ccc1N
CI
0
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
CI
0
Cc1ccc(SSc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
CI
0
COC(=O)c1ccc(SSc2ccc(C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
CI
0
Cc1ccccc1SSc1ccccc1C
CI
0
CC(C)(C)c1ccc(SSc2ccc(C(C)(C)C)cc2)cc1
CI
0
Clc1ccc(SSc2ccc(Cl)cc2Cl)c(Cl)c1
CI
0
O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
CM
1
Clc1cc(Cl)c(SSc2cc(Cl)c(Cl)cc2Cl)cc1Cl
CI
0
NS(=O)(=O)c1ccc(SSc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
CM
1
CNc1ccc(F)cc1SSc1cc(F)ccc1NC
CI
0
O=C(O)c1cc(Br)cc(SSc2cc(Br)cc(C(=O)O)c2O)c1O
CM
1
Cc1ccc(SSc2ccc(C(C)(C)C)cc2)cc1
CI
0
Nc1ccccc1SSc1ccccc1C(=O)O
CM
1
O=NNc1ccc(SSc2ccc(NN=O)cc2)cc1
CI
0
COc1ccc(SSc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1
CI
0
Cc1cc(C)c(SSc2c(C)cc(C)cc2C)c(C)c1
CI
0
COS(=O)CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCS(=O)OC
CM
1
Cc1ccc(SSc2ccc(C)cc2C(=O)O)c(C(=O)O)c1
CI
0
Cc1cc(C)c(C(=O)O)c(SSc2cc(C)cc(C)c2C(=O)O)c1
CM
1
O=[N+]([O-])c1ccc(Cl)c(SSc2cc([N+](=O)[O-])ccc2Cl)c1
CI
0
O=[N+]([O-])c1cc(SSc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl
CI
0
Ic1ccccc1SSc1ccccc1I
CI
0
Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1N
CI
0
O=S(=O)(O)c1ccc(SSc2ccc(S(=O)(=O)O)cc2)cc1.[KH]
CI
0
Cc1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
CI
0
Cc1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
CI
0
N#Cc1ccccc1SSc1ccccc1C#N
CI
0
Cc1ccc(SSc2ccc(C)c(Cl)c2)cc1Cl
CI
0
CS(=O)(=O)c1ccc(SSc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
CI
0
COc1cccc(SSc2cccc(OC)c2OC)c1OC
CI
0
O=C(O)C=CC(=O)Nc1ccc(SSc2ccc(NC(=O)C=CC(=O)O)cc2)cc1
CM
1
CC(C)(C)CC(C)(C)c1ccc(O)c(SSc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc(Cl)cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccccc1C(C)=O)c1nc2ccc(Cl)cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1cccc(O)c1)c1nc2ccc(Cl)cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O
CI
0
COc1ccc(OC)c(NC(=O)C(=O)C(C(C)=O)c2nc3ccc(Cl)cc3nc2O)c1
CI
0
COc1cccc(NC(=O)C(=O)C(C(C)=O)c2nc3ccc(Cl)cc3nc2O)c1
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccccc1C)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=NNC(=S)NN)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
Cc1ccccc1NC(=O)C(=O)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2cc(C)c(C)cc2nc1O
CI
0
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)C(=O)OC)c1nc2ccccc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1c(C)cccc1C)c1cnc2ccccc2n1
CI
0
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(c1cnc2ccccc2n1)[N+](=O)[O-]
CI
0
COC(=O)C(C(=O)C(=O)Nc1cccc(OC)c1)c1cnc2ccccc2n1
CI
0
COc1ccccc1NC(=O)C(=O)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(C)c(C)cc2nc1O
CI
0
O=C(Nc1cc(Cl)ccc1Cl)C(=O)C(c1cnc2ccccc2n1)[N+](=O)[O-]
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
Cc1cccc(NC(=O)C(=O)Cc2nc3ccccc3nc2O)c1C
CI
0
NC(=O)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2nc1O
CI
0
Cc1nc2ccccc2nc1CC(=O)C(=O)Nc1ccc(Cl)cc1Cl
CM
1
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2nc1O
CI
0
COC(=O)C(=NNC(C)(C)C)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccccc2nc1O
CI
0
O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1ccccc1[N+](=O)[O-]
CI
0
COc1ccc(NC(=O)C(=O)Cc2nc3ccc([N+](=O)[O-])cc3nc2O)c(OC)c1
CI
0
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)Cc1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2nc1O
CI
0
CCOc1ccc(NC(=O)C(=O)C(C(=NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
COC(=O)C(C(=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O
CI
0
NC(=O)c1ccccc1NC(=O)C(=O)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
CI
0
CC(=O)c1cccc(NC(=O)C(=O)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1
CI
0
Cc1ccc(C)c(NC(=O)C(=O)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1
CI
0
COC(=O)C(C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0
O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
CI
0
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O
CI
0