8934510
  -OEChem-05072414512D

 45 48  0     0  0  0  0  0  0999 V2000
    4.8104    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    0.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -1.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -3.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264   -1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -4.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    4.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8934510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADAyBmAIyxoLABACoAyVyVACCCAAhIgAIiAEmfNgMZrLEsZuUMChk1BHI6YeYyJCOAAABAAAAACAAAAIAAAAAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-m-anisylidene-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N2O2/c1-27-18-11-7-8-16(14-18)15-19-22(17-9-3-2-4-10-17)24-20-12-5-6-13-21(20)25-23(19)26/h2-15H,1H3,(H,25,26)/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
KQGBYKFBJLLJFM-CYVLTUHYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
354.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C=C2C(=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)/C=C\2/C(=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.136827821

> <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>
12  17  8
12  18  8
13  19  8
14  20  8
15  22  8
16  23  8
17  21  8
18  24  8
19  20  8
21  25  8
22  26  8
23  26  8
24  25  8
7  13  8
7  8  8
8  14  8
9  15  8
9  16  8

$$$$