21310187
  -OEChem-05132416492D

 47 50  0     0  0  0  0  0  0999 V2000
    3.7320   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099    3.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670    3.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7811    0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
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 21 37  1  0  0  0  0
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 26 43  1  0  0  0  0
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 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21310187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAEAAAADAjhngY/0LccEACgAzRnZACCgC0xEqAJ2CA4dJiIaOLAmZGUIAhogALIyCcQgMAOiAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-ethoxy-1-[1-[3-(3-pyridyl)phenyl]benzimidazol-5-yl]ethanimine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-N-ethoxy-1-[1-[3-(3-pyridinyl)phenyl]-5-benzimidazolyl]ethanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-<I>N</I>-ethoxy-1-[1-(3-pyridin-3-ylphenyl)benzimidazol-5-yl]ethanimine

> <PUBCHEM_IUPAC_NAME>
(Z)-N-ethoxy-1-[1-(3-pyridin-3-ylphenyl)benzimidazol-5-yl]ethanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N-ethoxy-1-[1-(3-pyridin-3-ylphenyl)benzimidazol-5-yl]ethanimine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-ethoxy-[1-[1-[3-(3-pyridyl)phenyl]benzimidazol-5-yl]ethylidene]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O/c1-3-27-25-16(2)17-9-10-22-21(13-17)24-15-26(22)20-8-4-6-18(12-20)19-7-5-11-23-14-19/h4-15H,3H2,1-2H3/b25-16-

> <PUBCHEM_IUPAC_INCHIKEY>
NHJFEXZXSCFYRX-XYGWBWBKSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
356.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCON=C(C)C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/N=C(/C)\C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
12  14  8
13  15  8
15  17  8
16  18  8
17  18  8
2  11  8
2  6  8
20  22  8
20  23  8
22  24  8
24  25  8
3  11  8
3  7  8
5  23  8
5  25  8
6  7  8
6  9  8
7  10  8
8  13  8
8  16  8
9  14  8

$$$$