Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
N=C(N)NN=Cc1ccc[nH]1
CI
0
N#Cc1c(N)[nH]c(S)c1C#N
CM
1
CCOC(=O)C=C(c1cc(C)[nH]c1C)N(CC)CC
CI
0
CCOC(=O)c1c(C)[nH]c(C(=O)C(N=O)C(=O)OCC)c1C
CI
0
Cc1[nH]c(NC(=O)C(=O)O)c(C#N)c1C
CI
0
CCOC(=O)C(C#N)=Cc1[nH]c(C)c(C)c1C
CI
0
CCOC(=O)c1[nH]c(COC(C)=O)c(CCCOC(C)=O)c1CCCOC(C)=O
CI
0
O=C(O)c1c[nH]cc1C(=O)O
CI
0
O=C(O)c1[nH]c(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F
CI
0
CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)n1C)OCC
CI
0
C#Cc1c(C)c(C=CC(C)=CC=CC(C)=CC(=O)OC)n(C)c1C
CI
0
C#Cc1c(C)c(C=CC(C)=CC(=O)OC)n(C)c1C
CI
0
COC(=O)C=C(C)C=Cc1c(C)c(C(C)=O)c(C)n1C
CI
0
CCOC(=O)c1cc(C=CC(C)=CC(=O)OC)n(C)c1C
CI
0
CN(C)CCNC(=O)c1cc([N+](=O)[O-])cn1C.Cl
CI
0
CCOC(=O)C(=Cc1ccc[nH]1)P(=O)(OCC)OCC
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccc[nH]1
CI
0
N#CC(=Cc1ccc[nH]1)P(=O)(O)O
CI
0
CCOC(=O)Nn1c(C)cc(C(=O)OC)c1C
CI
0
COC(=O)c1cc(C)n(NC(=O)OC(C)(C)C)c1C
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1cccn1C
CM
1
CCCCCCC(N)(CCCCCC)C(=O)Nn1c(C)ccc1C
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1cccn1N(C)C
CM
1
CCOP(=O)(OCC)C(C#N)=Cc1cccn1C(C)C
CM
1
CCOP(=O)(OCC)C(C#N)=Cc1cccn1CC(C)C
CM
1
C=CCn1c(N)c(C#N)c(C#N)c1CCC
CI
0
CC=Nn1c(C)c(C#N)c(C#N)c1N
CI
0
CC(C)C=Nn1c(N)c(C#N)c(C#N)c1C(C)C
CI
0
CC(C)(C)OC(=O)C(C#N)C(=O)c1ccc(C(=O)O)[nH]1
CI
0
COC(=O)c1cc(Br)c(C(=O)C(Cl)(Cl)Cl)[nH]1
CI
0
CCOC(=O)c1ccc(C(O)C([Ac])C(=O)OC(C)(C)C)[nH]1
CI
0
CCOC(=O)c1ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)n1C
CI
0
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C)cc1OC
CI
0
COc1cc(CNc2cnc3ccc(N)cc3n2)cc(OC)c1OC
CI
0
COc1cc(CNc2cnc3cc(N)ccc3n2)cc(OC)c1OC
CI
0
COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1OC
CI
0
COc1ccc(CNc2cnc3ccc(N)cc3n2)cc1OC
CI
0
COc1ccc(CNc2cnc3ccc(N)cc3n2)cc1
CI
0
Nc1ccc2ncc(NCc3ccc(F)cc3)nc2c1
CI
0
COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1
CI
0
Nc1ccc2nc(NCc3ccc(F)cc3)cnc2c1
CI
0
CCOC(=O)c1nc2ccccc2nc1NCc1cc(OC)c(OC)c(OC)c1
CI
0
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(OC)c(OC)c1
CI
0
COc1cc(CNc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC
CI
0
COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1OC
CI
0
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(OC)cc1
CI
0
COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1
CI
0
O=C(O)c1nc2ccccc2nc1NCc1ccc(F)cc1
CI
0
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1
CI
0
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(OC)cc1
CI
0
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(Cl)cc1Cl
CI
0
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)c(Cl)c1
CI
0
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(OC)c(OC)c1
CI
0
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1
CI
0
CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC
CI
0
O=C(O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O
CI
0
CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1)C(=O)OCC
CI
0
O=C(O)CCC(NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1)C(=O)O
CI
0
COc1cc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc(OC)c1OC
CI
0
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1OC
CI
0
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1
CI
0
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)c(Cl)c1
CI
0
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1
CI
0
CCOC(=O)c1nc2cc(F)c(F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1
CI
0
O=[N+]([O-])c1ccc(C(Cl)S(=O)(=O)c2ccccc2)cc1
CI
0
O=S(=O)(c1ccccc1)C(Br)c1ccccc1
CI
0
N#Cc1cccc(C(Br)S(=O)(=O)c2ccccc2)c1
CI
0
O=S(=O)(c1ccccc1)C(Cl)c1cccc(Cl)c1
CI
0
O=[N+]([O-])c1ccccc1CS(=O)(=O)c1ccccc1
CI
0
O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccccc2)cc1
CI
0
COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
CI
0
COc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
CI
0
Nc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccccc2C(=O)O)cc1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2C(=O)OCC)cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
CI
0
COc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
CI
0
Nc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
CI
0
O=C(O)c1ccc(CS(=O)(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(N)cc2)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccccc2C(=O)OCC)c([N+](=O)[O-])c1
CI
0
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)cc1
CI
0
O=[N+]([O-])c1ccccc1S(=O)(=O)Cc1ccccc1
CI
0
O=S(=O)(O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1
CI
0
N=C(N)NC(=N)Nc1ccc(Sc2ccc(NC(=N)NC(=N)N)cc2)cc1
CI
0
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
CI
0
O=C(O)c1ccc(Sc2ccccc2)cc1
CI
0