20694945
  -OEChem-04242418572D

 67 73  0     0  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
20694945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGDAAAAAFgB9AAAHgAQAAAADwiBnwAx0LbJkACoAydydACCgC2lEqAJmSEwdNiIaLLA3dGUJQholALIyacYiMCPCACAAAQAACAQAQQACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-1-adamantanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-benzamidophenyl)-3<I>H</I>-benzimidazol-5-yl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H30N4O2/c36-29(23-4-2-1-3-5-23)32-24-8-6-22(7-9-24)28-34-26-11-10-25(15-27(26)35-28)33-30(37)31-16-19-12-20(17-31)14-21(13-19)18-31/h1-11,15,19-21H,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
OGWOJYYWFYHBIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
490.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C31H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
490.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)NC(=O)C7=CC=CC=C7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)NC(=O)C7=CC=CC=C7

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.23687621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  21  8
4  24  8
5  23  8
5  24  8

$$$$