Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(N)C1=O
CI
0
CNC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O
CI
0
CC(C)=CCCC(C)C1=CC(=O)C(C)=C(O)C1=O
CI
0
C=CCOc1ccc(C(N=Nc2ccccc2)=NNC(=O)c2ccccc2)cc1OC
CI
0
C=CCOc1ccc(C(N=Nc2ccc(C)cc2)=NNC(=O)c2ccccc2)cc1OC
CI
0
C=CCOc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)=NNC(=O)c2ccccc2)cc1OC
CI
0
C=CCOc1ccc(C(N=Nc2ccc(Cl)cc2)=NNC(=O)c2ccccc2)cc1OC
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
Cc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)cc1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
COc1cccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)c1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1ccccc1
CI
0
Cc1ccc(N=NC(=NNC(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1ccccc1
CI
0
COc1ccc(N=NC(=NNC(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1ccccc1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1ccccc1
CI
0
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1cc(Br)ccc1O
CI
0
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C)cc1)=NNC(=O)c1cc(Br)ccc1O
CI
0
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1cc(Br)ccc1O
CI
0
COc1cccc(N=NC(=NNC(=O)c2cc(Br)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2OC)c1
CI
0
COc1ccc(N=NC(=NNC(=O)c2cc(Br)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2OC)cc1
CI
0
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Br)ccc1O
CI
0
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1cc(Br)ccc1O
CI
0
Cc1cccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)c1
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1cccc(Cl)c1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1cc(Cl)ccc1O
CI
0
N#Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1cccc(O)c1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccccc1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccc(F)cc1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
Cc1cccc(NC(=O)C(=O)C(C(=O)c2ccccc2F)C2OC(=O)c3ccccc32)c1Cl
CI
0
CC(=O)c1cccc(NC(=O)C(=O)C(C(=O)c2ccccc2F)C2OC(=O)c3ccccc32)c1
CI
0
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
COc1cccc(NC(=O)C(=O)C(C(=O)c2ccccc2F)C2OC(=O)c3ccccc32)c1
CI
0
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
COc1ccc(OC)c(NC(=O)C(=O)C(C(=O)c2ccccc2F)C2OC(=O)c3ccccc32)c1
CI
0
COc1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccc(Br)cc1)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
Cc1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)c1ccccc1F)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
Cc1cc(Cl)ccc1NC(=O)C(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1cccc(O)c1)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
COc1ccc(NC(=O)C(=O)C(C(=O)c2ccccc2)C2OC(=O)c3ccccc32)c([N+](=O)[O-])c1
CI
0
NC(=O)c1ccccc1NC(=O)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
CC(=O)c1ccc(NC(=O)C(=O)C(C(=O)c2ccc(Cl)c(Cl)c2)C2OC(=O)c3ccccc32)cc1
CI
0
O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
CI
0
O=C(Nc1ccc(Br)cc1)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21
CI
0
Cc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
CI
0
COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccc(C)cc3)c2-c2ccccc2)cc1
CI
0
Cc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(Cl)c2)c1-c1ccccc1
CI
0
COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C)c2-c2ccccc2)cc1
CI
0
COc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2ccccc2Cl)c1-c1ccccc1
CI
0
COc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(C)c2)c1-c1ccccc1
CI
0
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccccc3Cl)c2-c2ccccc2)cc1
CI
0
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3cccc(Cl)c3)c2-c2ccccc2)cc1
CI
0
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccc(OC)cc3)c2-c2ccccc2)cc1
CI
0
COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)O)c2-c2ccccc2)cc1
CI
0
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)O)c2-c2ccccc2)cc1
CI
0
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
CI
0
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c1-c1ccccc1)Nc1ccc(Cl)cc1
CI
0
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3Cl)c2-c2ccccc2)cc1
CI
0
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)c1-c1ccccc1)Nc1ccc(Cl)cc1
CI
0
CCOc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(C)c2)c1-c1ccccc1
CI
0
CCOc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(Cl)c2)c1-c1ccccc1
CI
0
CCOc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3cccc(C)c3)c2-c2ccccc2)cc1
CI
0
CCOc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccccc3Cl)c2-c2ccccc2)cc1
CI
0
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1
CI
0
COc1ccccc1NC(=O)CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1
CI
0
Cc1ccccc1NC(=O)CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
CI
0
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Nc1ccc(Cl)cc1
CI
0
COc1cccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c2-c2ccccc2)c1
CI
0
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c1-c1ccccc1)Nc1cccc(Cl)c1
CI
0
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2C(=O)O)c1-c1ccccc1)Nc1ccc(Cl)cc1
CI
0
CCCCCCCCCCCCCCCC(=O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O
CI
0
N=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
CI
0
N=c1ccn(C2OC(CO)C(O)C2Br)c(=O)[nH]1
CI
0
N=c1[nH]c(=O)n(C2OC(CO)C(O)C2Cl)cc1I
CI
0
N=c1[nH]c(=O)n(C2CCC(CO)O2)cc1F
CA
1
N=c1ccn(C2CC(F)C(CO)O2)c(=O)[nH]1
CA
1
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OCC1CCC(n2ccc(=N)[nH]c2=O)O1
CA
1
C[N+](C)(C)CCOP(=O)(O)OP(O)(=[OH+])OCC1CCC(n2ccc(=N)[nH]c2=O)O1.[LiH]
CA
1
Cl.N=c1ccn(C2OC(C(O)CO)C(O)C2O)c(=O)[nH]1
CI
0
N=c1ccn(C2OC(CO)CC2F)c(=O)[nH]1
CA
1
N=c1[nH]c(=O)n(C2OC(CO)CC2F)cc1F
CA
1
N=c1[nH]c(=O)n(C2OC(CO)CC2F)cc1Cl
CI
0
N=c1ccn(C2OC(CO)C(F)C2F)c(=O)[nH]1
CI
0
COCc1cn(C2CCC(CO)O2)c(=O)[nH]c1=N
CI
0
COCc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=N
CI
0
CC(C)(C)[Si](C)(C)OCC1OC(n2cc(I)c(=N)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
CI
0
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=N)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
CI
0
CCCCCCCCCCCCCCCCOCC(CCl)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH]
CI
0
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)CC1O.[NaH]
CI
0