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(Cl)=NOC(=O)Nc1ccc(OC(F)(F)F)cc1
CI
0
CC(C)C(Cl)=NOC(=O)NNc1ccccc1
CI
0
Cc1ccc(S(=O)(=O)CNC(=O)C(O)(O)C(F)(F)F)cc1
CI
0
NNC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NN
CI
0
Cc1ccc(S(=O)(=O)NC(CCC(=O)NN)C(=O)NN)cc1
CI
0
NC(=O)NC(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC(N)=O
CI
0
N=C(Nc1ccc(O)cc1)[SH](=O)=O
CI
0
N=C(Nc1ccc(O)cc1)S(=O)(=O)O
CM
1
CC(C)(C)OC(=O)NNC(=N)Cc1ccccc1
CI
0
CC(C)(C)OC(=O)NNC(=N)c1ccccc1
CI
0
CN(N=O)C(=N)NC(=O)c1ccccc1
CI
0
NS(=O)(=O)c1ccc(C(=O)O)cc1
CI
0
CS(=O)(=O)c1cc([N+](=O)[O-])c(C(N)=O)cc1N(CCCl)CCCl
CI
0
CCOC(=O)NC(=S)NC(C)c1ccccc1
CI
0
CC(C)(C)OC(=O)NC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
CI
0
CC(C)(C)OC(=O)NNC(=N)Cc1ccc(Cl)cc1
CI
0
CCCCCCCCCC(=O)CC(=O)c1c(O)cc(O)cc1O
CI
0
CCCCCCCCCC(O)CC(=O)c1c(O)cccc1O
CI
0
COc1ccc(C=C(Cl)Cl)cc1OC
CI
0
CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
CI
0
CC(C)(C)C(=O)C(CC(=O)c1ccccc1)C(=O)C(C)(C)C
CI
0
CC(C)(C)C(=O)C(Cc1ccccc1)C(=O)C(C)(C)C
CI
0
CC(C)(C)C(=O)C(C(=O)c1ccccc1)C(=O)C(C)(C)C
CI
0
CC(C)COP(=O)(OCC(C)C)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)C(NC(=O)CC)(Nc1ccc(F)c(Cl)c1)C(F)(F)F
CI
0
CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)(NC(=O)CC)C(F)(F)F
CI
0
CCOC(=O)C(Cl)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
CI
0
CCOC(=O)C(O)(NC(=O)c1ccccc1F)C(F)(F)F
CI
0
CCOC(=O)C(O)(NC(=O)c1ccc(F)cc1)C(F)(F)F
CI
0
CCOC(=O)C(Cl)(NC(=O)c1ccc(F)cc1)C(F)(F)F
CI
0
O=C(NC(Cl)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
CI
0
O=C(NC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
CI
0
Cc1ccccc1C(=O)NC(O)(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)C(Cl)(NC(=O)OCc1ccccc1)C(F)(F)F
CI
0
CCCC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
CI
0
O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
CI
0
O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F
CI
0
CCOC(=O)C(NC(C)=O)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F
CI
0
CCOC(=O)NC(Nc1ccc(F)cc1)(C(=O)OCC)C(F)(F)F
CI
0
CCOC(=O)NC(Nc1ccc(F)c(F)c1)(C(=O)OCC)C(F)(F)F
CI
0
CCC(=O)COc1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
CI
0
CCOC(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
CI
0
CCOC(=O)C(=CNc1ccc(F)c(F)c1)C(=O)OCC
CI
0
CN(C)CC(O)CNC(=O)Nc1ccccc1
CI
0
CCCCc1ccc(NC(=N)N)cc1.O=[N+]([O-])O
CI
0
NCCCCN(CCCN)C(=O)OCc1ccccc1
CI
0
CC(=O)NCCCCN(CCCNC(C)=O)C(=O)OCc1ccccc1
CI
0
O=C(NCCCCN(CCCNC(=O)C(F)(F)F)Cc1ccccc1)C(F)(F)F
CI
0
NCCCCN(CCCN)Cc1ccccc1
CI
0
O=C(c1ccccc1)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
CI
0
NCCCCN(CCCN)C(=O)c1ccccc1
CI
0
CN(C(=O)CCC(=O)O)c1ccccc1C(=O)O
CI
0
CCCC[IH2](O)OS(=O)(=O)c1ccc(C)cc1
CI
0
O=CCCCCCOCc1ccccc1
CI
0
COc1ccc(CCNC(=O)CCCCCO)cc1OC
CI
0
CCOC(Cc1ccc(Cl)cc1)=NNC(N)=S
CI
0
CC(C)NC(=O)N(Nc1ccccc1)C(C)(C)C
CI
0
CCOC(=O)N(NC(=O)NC(C)C)c1ccccc1
CI
0
COc1ccc(CC=C(C)CCO)cc1
CI
0
COc1c(C)c(CC=C(C)CCCCO)c(OC)c(OC)c1OC
CI
0
COc1c(C)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c(OC)c1OC
CI
0
COc1c(C)c(CC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c(OC)c1OC
CI
0
COc1c(C)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c(OC)c1OC
CI
0
CCOC(=O)NN=C(Cc1ccccc1)OCC
CI
0
CCOC(=O)NN=C(Cc1ccc([N+](=O)[O-])cc1)OCC
CI
0
CCOC(=O)NNC(=N)Cc1ccc(Cl)cc1
CI
0
CSC(SC)=C(C#N)C(=O)Nc1cccc(Cl)c1
CI
0
COc1cccc(NC(=O)C(C#N)=C(SC)SC)c1
CI
0
CSC(SC)=C(C#N)C(=O)Nc1ccc(C)cc1
CI
0
COc1ccc(NC(=O)C(C#N)=C(SC)SC)cc1
CI
0
COc1ccccc1NC(=O)C(C#N)=C(SC)SC
CI
0
Cc1ccc(S(=O)(=O)O[IH2](O)CC(F)(F)F)cc1
CI
0
CCOP(=O)(OCC)C(=Cc1ccccc1)CC(C)=O
CI
0
COc1ccc(N=NC(=O)NC(CC(C)C)C(N)=O)cc1
CI
0
COC(=O)C(CCSc1ccccc1)C(=O)OC
CI
0
CC(C)(C)C(=O)OC(N)C=Cc1ccccc1
CI
0
CNC(=O)N(CCC#N)CCCN(C(=O)NC)c1ccccc1
CI
0
CNC(=O)N(CCC#N)CCN(C(=O)NC)c1ccccc1
CI
0
CCN(CCC#N)C(=O)Nc1ccccc1
CI
0
CNC(=O)N(CCC#N)CCCN(C(=O)N(C)C)c1ccccc1
CI
0
CNC(=O)N(CCC#N)CCN(C(=O)N(C)C)c1ccccc1
CI
0
CNC(=O)N(CCC#N)CCN(CCN(C(=O)NC)c1ccccc1)C(=O)NC
CI
0
CC(C)(C)OC(=O)NCCNCCNc1ccccc1
CI
0
CCN(C(=O)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1
CI
0
CCN(C(=O)NC(CC(C)C)C(=O)NCC(=O)OC)c1ccccc1
CI
0
CCN(C(=O)NC(C(=O)NC(CSC)C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1
CI
0
CCN(C(=S)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1
CI
0
CN(C)CCNS(=O)(=O)c1ccc(N)cc1
CI
0
C=C(CBr)CCCOCc1ccccc1
CI
0
N#CC(O)CCOCc1ccccc1
CI
0
C#CCOC(=O)c1ccccc1OC(C)=O
CI
0
C#CCOC(=O)c1ccccc1O
CI
0
CC#CCOC(=O)c1ccccc1OC(C)=O
CI
0
C#CCCOC(=O)c1ccccc1OC(C)=O
CI
0
C#CCOC(=O)c1ccc(OC(C)=O)cc1
CI
0
CCC(=O)C(C(C)C=CCCSc1ccccc1)C(O)CCCCCC(=O)OC
CI
0
CC(C)(C)OC(=O)NNCC(O)COc1ccccc1
CI
0
CNC(=S)NN=C(C)c1cc(OC)ccc1O
CI
0
COc1ccc(O)c(C(C)=NNC(=S)N(C)C)c1
CI
0