Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
C[N+](C)(O)CCCNc1ccnc2cccc([N+](=O)[O-])c12.Cl.[Cl-]
CI
0
Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)ccnc12.Cl.[Cl-]
CI
0
CCc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl
CI
0
CN(C)CCOc1ccc([N+](=O)[O-])c2cccnc12.Cl
CI
0
Cl.O=[N+]([O-])c1cccc2nccc(NCC(O)CO)c12
CI
0
Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C.Cl
CI
0
Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C.Cl
CI
0
CC=CC(=O)Oc1cccc2cccnc12.Cl
CI
0
CCOc1cccc2cccnc12
CI
0
CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12.Cl
CI
0
Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12.Cl
CI
0
Cc1nc2cc([N+](=O)[O-])ccc2c(NCCCN(C)C)c1C.Cl
CI
0
Cl.NC(=O)c1cnc2cc(O)c(O)cc2c1
CI
0
O=C(O)c1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH]
CI
0
OC(Cc1ccc2ccccc2n1)(C(F)(F)Cl)C(F)(F)Cl
CI
0
OC(Cc1ccc2ccccc2n1)(C(F)(F)F)C(F)(F)F
CI
0
CCOC(=O)C(=Cc1ccnc2ccccc12)P(=O)(OCC)OCC
CI
0
CCOC(=O)C(C#N)=Cc1ccnc2ccccc12
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccnc2ccccc12
CI
0
CCCCCc1c(CCCC)c(O)nc2cc(CNCC(OC)OC)ccc12
CI
0
CC(=O)OC(Cc1ccc2ccccc2n1)(C(F)(F)F)C(F)(F)F
CI
0
CCC(CCCN)Nc1cc(OC)cc2cccnc12.O=P(O)(O)O
CI
0
CCC(CCCN)Nc1cc(OC)cc2c(C)ccnc12.O=P(O)(O)O
CI
0
COc1cc(N=CN(C)C)c2ncccc2c1
CI
0
[N-]=[N+]=Nc1c([N+](=O)[O-])c(Cl)nc2ccccc12
CI
0
COc1c(Cl)nc2ccccc2c1N=[N+]=[N-]
CI
0
[N-]=[N+]=Nc1nc2ccccc2c(N=[N+]=[N-])c1Cl
CI
0
CCOC(=O)c1c(Cl)nc2ccccc2c1N=[N+]=[N-]
CI
0
N#Cc1c(Cl)nc2ccccc2c1N=[N+]=[N-]
CI
0
[N-]=[N+]=Nc1c(Cl)c(Cl)nc2ccccc12
CI
0
Cc1ccc([N+](=O)[O-])c2c(NCC(O)CO)ccnc12.Cl
CI
0
COc1ccc2nc(C(N)=CC#N)ccc2c1
CI
0
Cc1nc2ccc(Cl)cc2c(Cl)c1CCCl
CI
0
Cc1nc2c(Cl)cc(Cl)cc2c(Cl)c1CCCl
CI
0
COc1cc(OC)c2nc(C)c(CCCl)c(Cl)c2c1
CI
0
O=[N+]([O-])c1cc(Cl)cc2cc(Br)cnc12
CI
0
O=[N+]([O-])c1cc(Br)cc2cc(Cl)cnc12
CI
0
Oc1cc(F)cc2cccnc12
CI
0
Oc1c(Cl)ccc2cccnc12
CI
0
Oc1c(Br)ccc2cccnc12
CI
0
Oc1cc(Cl)cc2cccnc12
CI
0
Oc1cc(Br)cc2cccnc12
CI
0
Oc1cccc2c(Cl)ccnc12
CI
0
Oc1cccc2c(Br)ccnc12
CI
0
Oc1cccc2cc(Cl)cnc12
CI
0
Oc1cccc2cc(Br)cnc12
CI
0
Oc1cccc2ccc(Br)nc12
CI
0
O=[N+]([O-])c1cc(Cl)cc2cc(Cl)cnc12
CI
0
Nc1cccc2cc(Cl)cnc12
CI
0
Nc1cc(Cl)cc2cc(Cl)cnc12
CI
0
Oc1cc(Cl)cc2cc(Cl)cnc12
CI
0
Oc1cc(Br)cc2cc(Br)cnc12
CI
0
Oc1cc(Cl)cc2cc(Br)cnc12
CI
0
Oc1cc(Br)cc2cc(Cl)cnc12
CI
0
CCCc1c(O)nc2ccccc2c1O
CI
0
C=CCc1c(O)nc2ccccc2c1O
CI
0
O=C(NCCO)c1c(O)nc2ccccc2c1O
CI
0
O=C(NCCCCl)c1c(O)nc2ccccc2c1O
CI
0
CN(C)CCCNC(=O)c1c(O)nc2ccccc2c1O.Cl
CI
0
CCC[N+](C)(C)CCCNC(=O)c1c(O)nc2ccccc2c1O.[Br-]
CI
0
CCNC(=O)c1c(O)nc2ccccc2c1O
CI
0
Cc1cc(O)nc2cc(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc12
CI
0
[N-]=[N+]=Nc1cc(O)nc2ccccc12
CI
0
CC(C=O)=NNc1cc(C)c2ccccc2n1
CI
0
COc1ccc2c(C)cc(NN=C(C)C=O)nc2c1
CI
0
N#Cc1c(O)nc2ccccc2c1O
CI
0
Oc1cnc2c(O)cccc2c1
CI
0
Cc1cc2c(C)cc(O)nc2cc1N
CI
0
CC(C)c1cc(O)nc2cc(N)ccc12
CI
0
Cc1c(O)nc2cc(O)ccc2c1C
CI
0
O=S(=O)(O)c1ccc(O)c2ncc(Cl)cc12
CI
0
O=S(=O)(O)c1c(Cl)cc(O)c2ncccc12
CI
0
O=S(=O)(O)c1cc(Cl)c(O)c2ncc(Cl)cc12
CI
0
O=S(=O)(O)c1c(Cl)c(Cl)c(O)c2ncccc12
CI
0
Sc1cccc2c(S)cccc12
CI
0
O=Nc1ccc2ccccc2c1O
CI
0
O=C(CCl)Nc1cccc2ccccc12
CI
0
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
CI
0
O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1
CI
0
CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
CI
0
CC(=O)Nc1ccc(N)c2cc(S(=O)(=O)O)ccc12
CI
0
O=C(O)c1cc2ccccc2c(S(=O)(=O)O)c1O
CI
0
O=C(O)c1cc2cccc(S(=O)(=O)O)c2cc1O
CI
0
O=C(O)c1cc2cccc(O)c2cc1O
CI
0
CCC(=O)c1c(CC)ccc2ccccc12
CI
0
Oc1ccc2ccccc2c1Br
CI
0
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)cc2cc1O
CI
0
O=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O
CI
0
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
CI
0
N#CCCN(CCC#N)Cc1c(O)c(O)c(CN(CCC#N)CCC#N)c2ccccc12
CM
1
CNCc1c(S)ccc2ccccc12
CI
0
CC(C)NCC(O)COc1cccc2ccccc12
CI
0
CCOC(=O)C(=Cc1cccc2ccccc12)P(=O)(OCC)OCC
CI
0
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12
CI
0
N#CCCN(CCC#N)C(=O)Nc1cccc2ccccc12
CI
0
COc1ccc2ccccc2c1Br
CI
0
COc1cc2ccc(C(=O)O)cc2cc1OC
CI
0
COc1cc2ccc(C(C)=NOC(C)=O)cc2cc1OC
CI
0
COc1cc2ccc(CC(N)=O)cc2cc1OC
CI
0
CNC(=S)Nc1ccc(OC)c2ccccc12
CI
0