Datasets:
HR-machine
/
HIV

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smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
COc1ccc(C(=O)C(Br)=CC(=O)O)cc1
CI
0
O=Nc1ccc(N(CCO)CCO)cc1
CI
0
Cc1ccc(O)c(N=O)c1
CI
0
CNC(=NCc1ccccc1)NC.O=S(=O)(O)O
CI
0
CC(=O)Nc1ccc(OC(C)(C)C)cc1
CI
0
COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1
CI
0
COc1cc(C(=O)N(C)N(C)C)cc(OC)c1OC
CI
0
CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
CI
0
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
CI
0
CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
CI
0
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
CI
0
CCC(O)(COC(N)=O)c1ccccc1
CI
0
CCCCCCCCOP(=O)(C=Cc1ccccc1)OCCCCCCCC
CI
0
CCOC(=O)C(Cc1ccccc1)P(=O)(OCC)OCC
CI
0
O=C(O)CCC(NC(=O)c1ccccc1C(=O)O)C(=O)O
CI
0
CCOP(=O)(OCC)C(N)c1ccc(OC)cc1
CI
0
CCSc1cccc(C(=O)O)c1
CI
0
CCOc1ccc(N=O)c(O)c1
CI
0
NC(Cc1ccc(O)c(O)c1)C(=O)O
CI
0
CCOC(=O)C(=O)N(CC(=O)OC)C(=O)Cc1ccccc1
CM
1
O=[N+]([O-])C=Cc1c(Cl)cccc1Cl
CI
0
CS(=O)(=O)SCc1ccc([N+](=O)[O-])cc1
CI
0
CCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1
CI
0
CCCCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1
CI
0
CCCCCCCCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1
CI
0
CCCCCCCCCCCCSS(=O)(=O)c1ccccc1
CI
0
O=C(NO)Nc1ccc(Cl)c(Cl)c1
CI
0
O=C(NO)Nc1ccc(Cl)cc1
CI
0
Cc1ccc(S(=O)(=O)SCCN)cc1
CI
0
O=C(O)Cc1ccccc1
CI
0
CS(=O)(=O)Sc1ccccc1C(=O)O
CI
0
CCCCOC(=O)c1ccc(N)cc1
CI
0
O=C(CCCc1ccccc1)NO
CI
0
CC(C)(C)c1ccc(Br)c(CCC(=O)NO)c1
CI
0
Cc1ccc(S(=O)(=O)NC(=S)S)cc1
CI
0
CCOP(=O)(OCC)ON=Cc1cccc(C(F)(F)F)c1
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1OC
CI
0
CCOP(=O)(OCC)C(=Cc1ccccc1)P(=O)(OCC)OCC
CI
0
CNC.COc1cc(C(C#N)S(=O)(=O)O)ccc1O
CI
0
CN(C)N=Nc1cccc(C(N)=O)c1
CI
0
COC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCc1ccccc1
CI
0
CSCCC(NC(=O)c1ccccc1C(=O)O)C(=O)O
CI
0
CCOC(=O)C(N=O)C(=O)c1ccccc1
CI
0
CCC(=O)C=Cc1ccccc1
CI
0
COc1cccc(CCNC(=O)CC#N)c1
CI
0
O=C(NO)c1ccc(C(=O)NO)c(Br)c1
CI
0
O=[N+]([O-])c1ccc([N+](=O)[O-])c(Cl)c1
CI
0
COC(=O)C=Cc1ccc(Cl)cc1
CI
0
CN(C)N=Nc1ccc(S(N)(=O)=O)cc1
CI
0
CCOC(=O)C(C=Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
CI
0
Cc1ccc(NC(=N)NC#N)cc1
CI
0
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1
CI
0
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
CI
0
CN(C)C(=S)SN(C)C(=O)Nc1ccccc1
CI
0
COC(=O)C(CS)NC(=O)CNC(=O)c1ccccc1
CI
0
COC(=O)C(N)CSCc1ccccc1
CI
0
CNC(=O)ON=Cc1cccc(C=NOC(=O)NC)c1
CI
0
COc1cc(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC
CI
0
COc1ccc(C(O)C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1
CI
0
CC(C(=O)c1cc(O)c(O)cc1C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
CM
1
NNS(=O)(=O)c1ccc(OCC(=O)O)cc1
CI
0
CN(N)P(=O)(c1ccccc1)N(C)N
CI
0
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
CI
0
COc1cc(C(=O)NN=CN(C)C)cc(OC)c1OC
CI
0
ON=C(Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F
CI
0
O=C(O)c1c(F)c(F)c(S)c(F)c1F
CM
1
NCCc1ccc(O)c(O)c1
CI
0
CCN(CC)CCOC(=O)c1ccc(N)cc1
CI
0
C=CCC(N)Cc1ccccc1
CI
0
CC(C)P(=S)(OCc1ccccc1)C(C)C
CI
0
CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl
CI
0
O=S(=O)(O)SCc1ccccc1CSS(=O)(=O)O
CI
0
C[S+](C)c1ccccc1.[O-][Cl+3]([O-])([O-])O
CI
0
CN(C)CCC(=O)C=Cc1ccccc1
CI
0
O=C(O)c1ccccc1S(=O)O
CI
0
N=C(CSS(=O)(=O)O)NCCSc1ccc(Cl)cc1
CI
0
N=C(CSS(=O)(=O)O)NCCCc1ccccc1
CI
0
N=C(CSS(=O)(=O)O)NCc1ccccc1
CI
0
N=C(CSS(=O)(=O)O)NCCCCOc1ccccc1
CI
0
Cc1ccc(CNC(=N)CSS(=O)(=O)O)cc1C
CI
0
N=C(CSS(=O)(=O)O)NCCc1ccc(O)cc1
CI
0
O=S(=O)(O)SCNCNCCSCc1ccccc1
CI
0
N=C(CSS(=O)(=O)O)NCCCCc1ccccc1
CI
0
CC(SS(=O)(=O)O)C(=N)NCc1ccccc1
CI
0
N=C(CSS(=O)(=O)O)NCCc1ccccc1
CI
0
N=C(CSS(=O)(=O)O)NCCCOCc1ccccc1
CI
0
CCOC(=N)CNC(=O)c1ccccc1
CI
0
N=C(CS)NCc1ccccc1
CI
0
CCOC(=O)NNP(=O)(NNC(=O)OCC)c1ccccc1
CI
0
COc1cc(C(=O)NCCS(=O)(=O)O)cc(OC)c1OC
CI
0
CCCCOP(=O)(C=Cc1ccc([N+](=O)[O-])cc1)OCCCC
CI
0
O=Nc1ccc(Cl)cc1
CI
0
CNC(=O)OCCOc1ccccc1
CI
0
CCOC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OCC
CI
0
COc1ccc(C)cc1NC(=O)C(Br)C(Br)C(=O)O
CI
0
O=C(O)CSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
CI
0
O=C(CNC(=O)c1ccc(Cl)cc1)NO
CI
0
CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
CI
0
N#CNC(=N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
CI
0