69396969
  -OEChem-05092422182D

 31 33  0     0  0  0  0  0  0999 V2000
    3.4030   -2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -1.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    2.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117    0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968    0.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69396969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQAAAADAjBngQ90LdMEACoAzV3dACCgC01EqAJ2CE4dNiIaPLA3ZGUIQhogALIyacciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-pyridylmethyl)benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-pyridinylmethyl)-5-benzimidazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-pyridylmethyl)benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4O/c15-14(19)11-3-4-13-12(6-11)17-9-18(13)8-10-2-1-5-16-7-10/h1-7,9H,8H2,(H2,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IGOLBZPXTVCOMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
252.10111102

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)CN2C=NC3=C2C=CC(=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)CN2C=NC3=C2C=CC(=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.10111102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
11  15  8
11  16  8
12  13  8
13  14  8
15  18  8
18  19  8
2  6  8
2  9  8
3  8  8
3  9  8
4  16  8
4  19  8
6  10  8
6  8  8
8  12  8

$$$$