53355595
  -OEChem-04182420572D

 42 45  0     0  0  0  0  0  0999 V2000
    6.3104    2.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    1.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -1.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264   -0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -3.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -2.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53355595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAAB0AAAHgAQAAAADAjBmgQ8wJLIEACoAzV3VACCgCAxEiAI2KE4dNgIYPLAkZGUIAhglADIyMcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-4-phenyl-3-[(3-pyridinylamino)methylidene]-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1<I>H</I>-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N4O/c26-21-17(14-23-16-9-6-12-22-13-16)20(15-7-2-1-3-8-15)24-18-10-4-5-11-19(18)25-21/h1-14,23H,(H,25,26)/b17-14-

> <PUBCHEM_IUPAC_INCHIKEY>
HNVHRDNNAQMXPT-VKAVYKQESA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
340.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2=CNC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C\2=NC3=CC=CC=C3NC(=O)/C2=C\NC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
10  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  22  8
20  22  8
21  23  8
21  24  8
23  25  8
25  26  8
5  24  8
5  26  8
8  13  8
8  9  8
9  14  8

$$$$