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(=NNC(C)(C)C)c1sc(-c2nc(C)c(C(C)=NNC(C)(C)C)s2)nc1C
CI
0
CC(=NNC(N)=O)c1sc(-c2nc(C)c(C(C)=NNC(N)=O)s2)nc1C
CI
0
CC(=NNC(=N)N)c1sc(-c2nc(C)c(C(C)=NNC(=N)N)s2)nc1C
CI
0
COC(=O)NN=C(C)c1sc(-c2nc(C)c(C(C)=NNC(=O)OC)s2)nc1C
CI
0
CC(=NN)c1sc(-c2nc(C)c(C(C)=NN)s2)nc1C
CI
0
Cc1nc(-c2nc(C)c(C(=O)NN(C)C)s2)sc1C(=O)NN(C)C
CI
0
Cc1cc(C)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
CI
0
CCc1c(O)nc(Nc2nc3ccccc3[nH]2)nc1O
CI
0
Cc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1CCO
CI
0
Cc1cc(Cl)nc(Nc2nc3ccccc3[nH]2)n1
CI
0
Cc1c(Cl)nc(Nc2nc3ccccc3[nH]2)nc1Cl
CI
0
Cc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1CCCl
CI
0
CCCc1c(O)nc(Nc2nc3ccccc3[nH]2)nc1O
CI
0
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
CI
0
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(Cc1nc2ccccc2nc1O)C(=O)OC
CI
0
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)C(=O)Nc1cc(C)ccc1C
CI
0
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
CI
0
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
CI
0
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc(F)cc1
CI
0
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
CI
0
O=C1C2=C(c3ccccc31)C(c1ccccc1)N1C(=O)CSC1=N2
CI
0
CC(C)c1ccc(C2C3=C(N=C4SCC(=O)N42)C(=O)c2ccccc23)cc1
CI
0
CC1SC2=NC3=C(c4ccccc4C3=O)C(c3ccc(F)cc3)N2C1=O
CI
0
O=C1C2=C(c3ccccc31)C(c1ccccc1Cl)N1C(=O)CSC1=N2
CI
0
CC1SC2=NC3=C(c4ccccc4C3=O)C(c3ccccc3Cl)N2C1=O
CI
0
CC1SC2=NC3=C(c4ccccc4C3=O)C(c3ccc(Cl)cc3)N2C1=O
CI
0
CC1SC2=NC3=C(c4ccccc4C3=O)C(c3ccc(Br)cc3)N2C1=O
CI
0
NNC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccccc1O
CI
0
CCC(C(=NNC(=O)C[N+](C)(C)C)c1ccccc1)C1OC(=O)c2ccccc21.[Cl-]
CI
0
NC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccc(Cl)cc1
CI
0
NC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
CI
0
COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(N)=O)cc1
CI
0
COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(=O)C[N+](C)(C)C)cc1.[Cl-]
CI
0
C[N+](C)(C)CC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccccc1O.[Cl-]
CI
0
CC(=O)OCC1OC(n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
CI
0
CC(=O)OC1C(COC(N)=O)OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C1OC(C)=O
CI
0
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c1=O
CI
0
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2C2OC(CO)C(O)C(O)C2O)cc1
CM
1
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2C2OC(CO)C(O)C(O)C2O)cc1
CI
0
CC(C)(C)NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NC(C)(C)C
CI
0
CCCCCCCCCCCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCCCCCCCCCC
CI
0
CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCCCCCCCCCCCCCCCC
CI
0
CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NC
CM
1
CC(=O)c1ccc([Se][Se]c2ccc(C(C)=O)cc2)cc1
CI
0
NC(=O)c1ccc([Se][Se]c2ccc(C(N)=O)cc2)cc1
CI
0
CCCCCCCCCCCCNC(=O)c1ccc([Se][Se]c2ccc(C(=O)NCCCCCCCCCCCC)cc2)cc1
CI
0
CC(C)(C)n1[se]c2ccccc2c1=O
CI
0
CCCCCCCCCCCCn1[se]c2ccccc2c1=O
CM
1
CCCCCCCCCCCCCCCCCCn1[se]c2ccccc2c1=O
CI
0
O=C(O)Cn1[se]c2ccccc2c1=O
CM
1
CC(C(=O)O)n1[se]c2ccccc2c1=O
CM
1
CC(C)C(C(=O)O)n1[se]c2ccccc2c1=O
CM
1
O=C(O)CNC(=O)Cn1[se]c2ccccc2c1=O
CM
1
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br
CI
0
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Cl
CM
1
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)I
CA
1
CC1(Br)C(=O)NC(=O)N(C2C=CC(CO)O2)C1N=[N+]=[N-]
CA
1
CCOC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br
CI
0
COC1(C)C(=O)NC(=O)N(C2C=CC(CO)O2)C1O
CA
1
CC1(Br)C(=O)NC(=O)N(C2C=CC(CO)O2)C1O
CI
0
CCCCCCCCCCCCCCCc1nnc(SCC(=O)O)[nH]1
CI
0
CCOC(=O)Nn1c(C)nnc1CC#N
CI
0
Cc1nnc(CC#N)n1NC(=O)CC#N
CI
0
CCOC(=O)Nn1cnnc1C
CI
0
CCc1nnc(CC)n1NCCCC(=O)O
CI
0
COC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC
CI
0
CNC(=Nn1cnnc1)OC
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2C)C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccc(N(C)C)cc2)C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
COc1cc(C2C(C(=O)NCc3ccccc3)=C(C)NC(C)=C2C(=O)NCc2ccccc2)ccc1O
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2O)C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2[N+](=O)[O-])C(C(=O)NCc2ccccc2)=C(C)N1
CI
0
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)no1
CM
1
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cccc34)cc2)no1
CA
1
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)ccc(Cl)c34)cc2)no1
CI
0
CC(=O)Nc1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)c4ccccc4nc23)cc1
CI
0
CCOC(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)c4ccccc4nc23)cc1
CI
0
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)O)cc5)cccc34)cc2)no1
CM
1
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccccc5)cccc34)cc2)no1
CI
0
NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccc(Cl)cc4nc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)cc1
CI
0
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc(Cl)c23)cc1
CI
0
ON=C1C(=Cc2ccc(F)cc2)CCCC1C(NO)c1ccc(F)cc1
CI
0
Cc1ccc(C=C2CCCC(C(NO)c3ccc(C)cc3)C2=NO)cc1
CI
0
COc1ccc(C=C2CCCC(C(NO)c3ccc(OC)cc3)C2=NO)cc1
CI
0
ON=C1C(=Cc2ccc(Cl)cc2)CCCC1C(NO)c1ccc(Cl)cc1
CI
0
ON=C1C(=Cc2ccc(Cl)c(Cl)c2)CCCC1C(NO)c1ccc(Cl)c(Cl)c1
CI
0
ON=C1C(=Cc2ccc(Br)cc2)CCCC1C(NO)c1ccc(Br)cc1
CI
0
ON=C1C(=Cc2ccccc2)CCCC1C(NO)c1ccccc1
CI
0
c1ccc(Cc2nc3ccccc3[nH]2)cc1
CI
0
CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccccc21
CI
0
CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccc(Cl)cc21.Cl
CI
0