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(C2=Nn3c(nc4sc(C)c(C)c4c3=O)SC2)cc1
CI
0
COc1ccc(C2=Nn3c(nc4sc(C)c(C)c4c3=O)SC2)cc1
CI
0
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccc(Cl)cc1)CS3
CI
0
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccc([N+](=O)[O-])cc1)CS3
CI
0
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1
CI
0
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1
CI
0
Cc1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=O)cc1
CI
0
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1O
CI
0
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1Cl
CI
0
CC(=O)c1nc2ccccc2n1CC(=O)c1ccccc1
CI
0
CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1
CI
0
COc1ccc(C(=O)Cn2c(C(C)=O)nc3ccccc32)cc1
CI
0
CC(=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
CI
0
CC(=O)c1nc2ccccc2n1C(C)C(=O)c1ccccc1
CI
0
Cl.c1ccc2c(c1)CCN1CCc3ccccc3C1C2
CI
0
COc1ccc2c(c1)CCN1CCc3ccccc3CC21
CI
0
COc1cc2c(cc1OC)C1Cc3ccccc3CCN1CC2
CI
0
COc1ccc2c(c1)CCN1CCc3cc(OC)c(OC)cc3CC21
CI
0
COc1cc2c(cc1OC)CC1c3cc(OC)c(OC)cc3CCN1CC2
CI
0
O=C1Cc2c(-c3ccccc3)cc(-c3ccccc3)nc2-c2ccccc2N1
CI
0
O=C1Cc2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2-c2ccccc2N1
CI
0
O=C1Cc2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)nc2-c2ccccc2N1
CI
0
COc1ccc(-c2cc(-c3ccccc3)c3c(n2)-c2ccccc2NC(=O)C3)cc1
CI
0
COc1ccc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)cc1OC
CI
0
O=c1c2c3c(sc2nc2n1N=C(c1ccc(Br)cc1)CS2)CCCC3
CI
0
Cc1ccc(C2=Nn3c(nc4sc5c(c4c3=O)CCCC5)SC2)cc1
CI
0
COc1ccc(C2=Nn3c(nc4sc5c(c4c3=O)CCCC5)SC2)cc1
CI
0
O=c1c2c3c(sc2nc2n1N=C(c1ccc(Cl)cc1)CS2)CCCC3
CI
0
O=c1c2c3c(sc2nc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2)CCCC3
CI
0
CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F
CI
0
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F
CI
0
COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1
CI
0
CC(=Nc1ccc(Cl)cc1)c1ccncc1
CI
0
CC(=Nc1cc(Cl)cc(Cl)c1)c1ccncc1
CI
0
CC(=Nc1ccc(Cl)c(Cl)c1)c1ccncc1
CI
0
CC(=Nc1cccc(Cl)c1)c1ccncc1
CI
0
COc1ccc(N=C(C)c2ccncc2)cc1
CI
0
CC(Nc1ccc(Cl)cc1)c1ccncc1
CI
0
CC(Nc1cc(Cl)cc(Cl)c1)c1ccncc1
CI
0
CC(Nc1ccc(Cl)c(Cl)c1)c1ccncc1
CI
0
CC(Nc1cccc(Cl)c1)c1ccncc1
CI
0
COc1ccc(NC(C)c2ccncc2)cc1
CI
0
COC(=O)C1(Cc2ccccc2)Cc2ccccc2C1
CI
0
Cc1ccc(CC2(C(=O)O)Cc3ccc(C)cc3C2)cc1
CI
0
O=C(O)C1(Cc2ccccc2)Cc2ccccc2C1
CI
0
O=C(O)c1ccccc1CC1Cc2ccccc2C1
CI
0
COC(=O)C1(Cc2ccccc2)Cc2ccccc2C1O
CI
0
COC(=O)c1c2c(cc3c1CCC3)CCC2
CI
0
CC(=O)c1c2c(cc3c1CCC3)CCC2
CI
0
COC(O)C(=O)c1c2c(cc3c1CCC3)CCC2
CI
0
ON=Cc1c2c(cc3c1CCC3)CCC2
CI
0
COC(=O)C1Cc2cc3c(cc2C1)CCC3
CI
0
COC(=O)c1cc(CC2Cc3cc4c(cc3C2)CCC4)cc2c1CCC2
CI
0
COC(=O)c1cc2c(cc1CC1Cc3cc4c(cc3C1)CCC4)CCC2
CI
0
CCOC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3
CI
0
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3
CI
0
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3
CI
0
CCCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1
CI
0
FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1)C(F)(F)F
CI
0
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1
CI
0
CCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1
CI
0
CCOC(=O)C1(C(F)(F)F)N=C(CC)OC(N2CCOCC2)=N1
CI
0
CCOP1(=O)N=C(NC#N)N(C)C1(C)C
CI
0
CN1C(NC#N)=NP(=O)(O)C1(C)C.N
CI
0
CCCN.CCOP1(=O)N=C(NC#N)N(C)C1(C)C
CI
0
CCOP1(=O)N=C(NC(=N)N(CC)CC)N(C)C1(C)C
CI
0
CCC1(C)N(C)C(NC#N)=NP1(=O)O.N
CI
0
S=C1NC2=C(CSCC2=Cc2ccccc2)C(c2ccccc2)N1
CI
0
S=C1NC2=C(CSCC2=Cc2cccc(Br)c2)C(c2cccc(Br)c2)N1
CI
0
CC(C)c1ccc(C=C2CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1
CI
0
S=C1NC2=C(CSCC2=Cc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
CI
0
COc1ccc(C=C2CSCC3=C2NC(=S)NC3c2ccc(OC)c(OC)c2OC)c(OC)c1OC
CI
0
CC1(C)C=C(C=NNc2ccc([N+](=O)[O-])cc2)C(C#N)=C(O)C1(C#N)C#N
CI
0
CC1(C)C=C(C=NNc2ccccc2)C(C#N)=C(O)C1(C#N)C#N
CI
0
COc1ccc(NN=CC2=CC(C)(C)C(C#N)(C#N)C(O)=C2C#N)cc1
CI
0
CC1(C)C=C(C=NNc2ccc(Br)cc2)C(C#N)=C(O)C1(C#N)C#N
CI
0
Cc1ccc(NN=CC2=CC(C)(C)C(C#N)(C#N)C(O)=C2C#N)cc1
CI
0
CC=C1CNC1C(=O)O
CI
0
CC(C)(C)OC(=O)C1C(=CCO)CN1C(=O)OC(C)(C)C
CI
0
CC(C)(C)OC(=O)C1C(=CCBr)CN1C(=O)OC(C)(C)C
CI
0
CC=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C
CI
0
CCSC(=O)C=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C
CI
0
CON=C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
CI
0
Cc1cn(C2CC(=NO)C(CO)O2)c(=O)[nH]c1=O
CM
1
CC(=O)SCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1=NO
CI
0
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=NO
CI
0
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC1=NO
CI
0
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1
CI
0
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
CM
1
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(CO)C(O)C(O)C2O)cc1
CI
0
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(CO)C(O)C(O)C2O)cc1
CM
1
O=C(O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O
CI
0
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(=O)C1=O
CI
0
O=C1C(=O)C(CCCO)(CCCO)CCCCCCCCC1(CCCO)CCCO
CI
0
COC(=O)CCCC1(CCCC(=O)OC)CCCCCCCCC(CCCC(=O)OC)(CCCC(=O)OC)C(=O)C1=O
CI
0
CCOC(=O)CCC1(CCC(=O)OCC)CCCCCCCCC(CCC(=O)OCC)(CCC(=O)OCC)C(=O)C1=O
CI
0
CC(C)(C)C1=C(Br)C(OC(=O)C(F)(F)F)(C(C)(C)C)OP1(=O)c1ccccc1
CI
0