Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CCCCCCCCCCNC(=S)OC
CI
0
CCCCCCCCCCNC(=S)OCCCC
CI
0
CCCCCCCCCCCCNC(=S)OC
CI
0
CCCCCCCCCCCCNC(=S)OCCCC
CI
0
CCCCCCCCCCCOC(=S)NC(C)C
CI
0
CNC(=S)OCCC(C)CCCC(C)C
CI
0
CCCCNC(=S)OCCC(C)CCCC(C)C
CI
0
C=CCNC(=S)OCCCCCCCCCC
CI
0
CCCCCCP(=O)(OC)OC
CI
0
CCCCCCCCCCCCCP(=O)(OC)OC
CI
0
CCCCCCCCCCCCCCCCP(=O)(OC)OC
CI
0
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCN)OC(=O)CCCN.O=C(O)C(F)(F)F
CI
0
CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O
CI
0
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
CI
0
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
CI
0
NC(CCCC(N)P(=O)(O)O)P(=O)(O)O
CI
0
CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(=O)O
CI
0
C=C=C(CC)C(C(=O)OC)N(CC)CC.Cl
CI
0
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
CI
0
CCNC(CCCC(NCC)P(=O)(O)O)P(=O)(O)O
CI
0
NC(CCCC(N)P(=O)(O)O)C(=O)O
CI
0
NCC(=O)NC(CCCC(NC(=O)CN)P(=O)(O)O)P(=O)(O)O
CI
0
NCP(=O)(O)OCC(=O)O
CI
0
CN(C)C=CC(C=CN(C)C)=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])O
CI
0
C#CCC(N)(CO)C(=O)O
CI
0
C#CC(O)C=CCCCCCCCCCC=CCCCCCCCCCC=CC(O)C#C
CI
0
CC(N[N+](=O)[O-])C(N)=O
CI
0
O=[W](=O)(O)O.[NaH]
CI
0
N[Co-4](N)(N)(N)(N)[OH+][N+](=O)[O-].[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)(N)[OH+]C(=O)C(=O)[O-].[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
CI
0
NC(=O)[OH+][Co-4](N)(N)(N)(N)N.[IH2+]
CI
0
N[Co-4](N)(N)(N)(N)[NH+]=[N+]=[NH2+].[IH2+]
CI
0
N#C[SH+][Co-4](N)(N)(N)(N)N.O=S([O-])(O)=[OH+]
CI
0
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
CCCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
CCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)(N)[OH+]C(=O)CCl.[O-][Cl+3]([O-])([O-])O
CI
0
CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])[OH2+]
CI
0
CC(C)(C)C(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
CCCCCCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
CC=CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)(N)N.[Br-]
CI
0
[Cl-].[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-]
CI
0
N[Co-4](N)([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[Cs+]
CI
0
N[Co-4](N)(N)([I-])([I-])[I-]
CI
0
N[Co-4](N)(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
CI
0
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC(C)C.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
CI
0
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC(C)C.[O-][Cl+3]([O-])([O-])O
CI
0
CCCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CCC.[O-][Cl+3]([O-])([O-])O
CI
0
CC(C)C(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)C(C)C.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)([OH+]C(=O)CCl)[OH+]C(=O)CCl.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)([OH+]C(=O)C(Cl)Cl)[OH+]C(=O)C(Cl)Cl.[O-][Cl+3]([O-])([O-])O
CI
0
CC(=O)[OH+][Co-4](N)(N)(N)(N)O.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)([N+](=O)[O-])[N+](=O)[O-].[Cl-]
CI
0
O=[N+]([O-])O.[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-]
CI
0
[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[OH+]S(O)=[OH+]
CI
0
CCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC.[O-][Cl+3]([O-])([O-])O
CI
0
CCCCCCCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CCCCCCC.[O-][Cl+3]([O-])([O-])O
CI
0
CC=CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)C=CC.[O-][Cl+3]([O-])([O-])O
CI
0
N[Co-4](N)(N)(N)(O)O.[O-][Cl+3]([O-])([O-])O
CI
0
[N-]=[N+]=[N-].[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-]
CI
0
CCOP(=O)(CC=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
CI
0
COCCCNC(=O)CC(=O)NCCCOC
CI
0
CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)O
CI
0
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
CI
0
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
CI
0
CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O
CI
0
CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O
CI
0
CCC(C)C(N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NCC(=O)O)C(C)CC)C(C)O
CI
0
C=C(C(=C)P(=S)(C(C)C)C(C)C)P(=S)(C(C)C)C(C)C
CI
0
N.N[Co-4](N)([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])[OH+][N+](=O)[O-]
CI
0
N[Co-4](N)(N)(N)(O)O.OS(O)(=[OH+])=[OH+]
CI
0
O=C(O)C#CC(=O)O
CI
0
CC(N)CNCCCNCCNCCCNCO.Cl
CI
0
CC(CNCCCNCCNCCCNCO)[N+](=O)[O-].Cl
CI
0
CC(=O)CC(=O)NC=O
CI
0
CC(=O)CC(N)=O
CI
0
CN(C)CCC(=O)CCN(C)C.Cl
CI
0
C[N+](C)(C)CCC(=O)CC[N+](C)(C)C.[I-]
CI
0
CN(C)CCC(CCN(C)C)=NO.Cl
CI
0
O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O
CI
0
CCCCCCCCCCCCCCCCC(C(=O)OC)=C(O)C(=O)OCC.[NaH]
CI
0
CCCCCCCCCCCCCCC(C(=O)OC)=C(O)C(=O)OCC.[NaH]
CI
0
CCOC(=O)C(C)=C(O)C(=O)OCC.[NaH]
CM
1
CCOC(=O)C(ON)=C(CCC(C(=O)OC)=C(ON)C(=O)OCC)C(=O)OC
CM
1
CCCCCCC(O)CC=CCCCCCCC(C(=O)OC)=C(O)C(=O)OCC.[NaH]
CI
0
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
CI
0
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
CI
0
CCCCCCCCCCCCCCCCN[Ge](NCCCCCCCCCCCCCCCC)(NCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCC.Cl
CI
0
CCCCCCC(C=NO)C(C)(O)CCC
CI
0
CC(C)C(O)C(=O)C(O)C(C)C
CI
0
CC(=O)OC(C(=O)C(O)C(C)C)C(C)C
CI
0
CCCC(O)C(=O)C(CCC)N(CC)CC
CI
0
CC(C)C(O)C(=O)C(F)C(C)C
CI
0
O=C([OH+][Mn+](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+])C(F)(F)F
CI
0
CCCCCCCCCCCCOS(=O)(=O)O.[NaH]
CI
0
NCCNCCCCCCCCCCCCOS(=O)(=O)O
CI
0
CCCC[Sn](CCCC)(OC(=O)CN)OC(=O)CN
CI
0
CCCC[Sn](CCCC)(OC(=O)C(N)CSC)OC(=O)C(N)CSC
CI
0
[O+]#C[Fe-3](C#[O+])(C#[O+])(C#[O+])[NH+]=C(C(F)(F)F)C(F)(F)F
CI
0