70137772
  -OEChem-05102404382D

 37 40  0     0  0  0  0  0  0999 V2000
    2.9854    0.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    4.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    3.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70137772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAzBngQ90LdMEACoA7R3ZACCgC03EqAJ2CG4dNiIaLLA3fGUJQhogAJIyacciICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(2-amino-1-benzimidazolyl)-4-pyrimidinyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(2-azanylbenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-aminobenzimidazol-1-yl)pyrimidin-4-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N5O/c19-17-21-13-8-4-5-9-15(13)23(17)18-20-11-10-14(22-18)16(24)12-6-2-1-3-7-12/h1-11H,(H2,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QOLVARBKPHKBTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
315.11201006

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=NC(=NC=C2)N3C4=CC=CC=C4N=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=NC(=NC=C2)N3C4=CC=CC=C4N=C3N

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.11201006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
12  14  8
13  14  8
15  18  8
17  20  8
17  21  8
18  19  8
2  7  8
2  9  8
20  22  8
21  23  8
22  24  8
23  24  8
3  8  8
3  9  8
4  10  8
4  15  8
5  10  8
5  19  8
7  11  8
7  8  8
8  12  8

$$$$