Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
Cc1cc(-c2ccc(C(=O)C(Cl)(Cl)Cl)[nH]2)on1
CI
0
CCOC(=O)c1cc(Br)c(-c2cc(C)no2)[nH]1
CI
0
CCOC(=O)c1ccc(-c2cc(C)no2)[nH]1
CI
0
Cc1cc(-c2[nH]c(C(=O)O)cc2I)on1
CI
0
Cc1noc(-c2ccc(C(=O)O)[nH]2)c1Br
CI
0
Cc1cc(-c2ccc(C(=O)O)[nH]2)on1
CI
0
Cc1cc(-c2ccc[nH]2)on1
CI
0
CCOC(=O)c1ccc(-c2onc(C)c2Br)[nH]1
CI
0
CCOC(=O)c1cc(Br)c(-c2onc(C)c2Br)[nH]1
CI
0
CCOC(=O)c1cc(Br)c(-c2onc(C)c2Br)n1C
CI
0
O=C1CCCCCC1=Cc1ccccc1
CI
0
COc1ccc(C=C2CCCCCC2=O)cc1
CI
0
COc1cccc(C=C2CCCCCC2=O)c1
CI
0
Cc1ccc(C=C2CCCCCC2=O)cc1
CI
0
Cc1cccc(C=C2CCCCCC2=O)c1
CI
0
O=C1CCCCCC1=Cc1ccc(Cl)cc1
CI
0
O=C1CCCCCC1=Cc1cccc(Cl)c1
CI
0
O=C1CCCCCC1=Cc1ccc(F)cc1
CI
0
O=C1CCCCCC1=Cc1cccc(F)c1
CI
0
O=C1CCCCCC1=Cc1ccc([N+](=O)[O-])cc1
CI
0
O=C1CCCCCC1=Cc1cccc([N+](=O)[O-])c1
CI
0
CN(C)c1ccc(C=C2CCCCCC2=O)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccccc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(C)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(OC)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(Cl)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccccc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccc(C)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccc(OC)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(OC)cc2)N1c1ccccc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(OC)cc2)N1c1ccc(OC)cc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccccc1
CI
0
C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccc(OC)cc1
CI
0
COc1ccc(C=C2N=C(SC)NC2=O)cc1
CI
0
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1
CI
0
O=C1NC(NN=CC(O)C(O)C(O)C(O)CO)=NC1=Cc1ccccc1
CI
0
Cc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)C(O)CO)NC2=O)cc1
CI
0
COc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)C(O)CO)NC2=O)cc1
CI
0
O=C1NC(NN=CC(O)C(O)C(O)C(O)CO)=NC1=Cc1ccc(Cl)cc1
CI
0
O=C1NC(NN=CC(O)C(O)C(O)CO)=NC1=Cc1ccccc1
CI
0
Cc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)CO)NC2=O)cc1
CI
0
COc1ccc(C=C2N=C(NN=CC(O)C(O)C(O)CO)NC2=O)cc1
CI
0
O=C1NC(NN=CC(O)C(O)C(O)CO)=NC1=Cc1ccc(Cl)cc1
CI
0
CCSC1=NC(=Cc2ccccc2O)C(=O)N1
CI
0
NNC1=NC(=Cc2ccccc2O)C(=O)N1
CI
0
Cc1ccsc1C=NNc1ccc2ccccc2n1
CI
0
Cc1ccsc1C=NNc1cc(C)c2ccccc2n1
CI
0
Cc1ccc2nc(NN=Cc3sccc3C)cc(C)c2c1
CI
0
Cc1ccsc1C=NNc1cc(C)c2cccc(C)c2n1
CI
0
COc1ccc2nc(NN=Cc3sccc3C)cc(C)c2c1
CI
0
COc1ccc2c(C)cc(NN=Cc3sccc3C)nc2c1
CI
0
Cc1ccc(C=NNc2ccc3ccccc3n2)s1
CI
0
Cc1ccc(C=NNc2cc(C)c3ccccc3n2)s1
CI
0
Cc1ccc2nc(NN=Cc3ccc(C)s3)cc(C)c2c1
CI
0
Cc1ccc(C=NNc2cc(C)c3cccc(C)c3n2)s1
CI
0
COc1ccc2nc(NN=Cc3ccc(C)s3)cc(C)c2c1
CI
0
COc1ccc2c(C)cc(NN=Cc3ccc(C)s3)nc2c1
CI
0
C1CNCCNCCN1
CI
0
CNC(=O)N1CCN(C(=O)NC)CCN(C(=O)NC)CC1
CI
0
O=C(O)CN1CCNCCNCC1
CI
0
CC(C)(C)OC(=O)CN1CCNCCNCC1
CI
0
CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CC1)OCC
CI
0
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
CI
0
O=C(O)CN1CCNCCN(CC(=O)O)CC1
CI
0
CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1
CI
0
O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CC1
CI
0
CCOP(=O)(CN1CCNCCNCC1)OCC
CI
0
O=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CC1
CI
0
O=C(O)CN1CCNCCN(CP(=O)(O)O)CC1
CI
0
Cl.Nc1nccc(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1ncc(Cl)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
N#Cc1cnc(N)nc1NCC1(CO)CC(CCc2ccccc2)C1
CI
0
CC(=O)OCC1(CNc2nc(N)ncc2C#N)CC(CCc2ccccc2)C1
CI
0
Cl.Nc1ncc(N)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1ncc(C=NO)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1nc(Cl)cc(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
CC(O)C1(CNc2cc(Cl)nc(N)n2)CC(CCc2ccccc2)C1
CI
0
Cl.Nc1nc(Cl)c(N)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1nc(Cl)c(C=O)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1nc(Cl)c(CO)c(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
Nc1nc(O)cc(NCC2(CO)CC(CCc3ccccc3)C2)n1
CI
0
CCCCCC(=Nc1nn[nH]c1C(N)=O)OCC
CI
0
CCCCCC(=O)Nc1nn[nH]c1C(N)=O
CI
0
CCCCCC(=O)Nc1nn[nH]c1C#N
CI
0
CCCCCOC(=O)C(=O)Nc1nn[nH]c1C(N)=O
CI
0
CCOP(=O)(OCC)C(NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC
CI
0
NNC(=O)c1nn[nH]c1C(=O)NN
CI
0
NNC(=O)Cn1ccnn1
CI
0
O=C(O)c1nn[nH]c1Cl
CI
0
NNC(=O)c1nnn(N)c1S
CI
0
CCOC(=O)Nc1nn[nH]c1Cl
CI
0
O=C(O)c1nn[nH]c1S
CI
0
CNC(=O)c1nn[nH]c1O.[NaH]
CI
0
CCc1c(C)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C
CI
0
CC(=O)OCC1OC(n2c(C)c(C)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CCc1c(C)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C
CI
0
Cc1c(C)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N
CI
0
CC(=O)OCC1OC(n2c(C)cc(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
Cc1cc(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N
CI
0