53355472
  -OEChem-05142404432D

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    4.5161    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -0.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    0.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    2.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -0.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    1.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    0.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    0.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -0.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6122   -2.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
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  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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  7  8  1  0  0  0  0
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 19 34  1  0  0  0  0
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 20 22  2  0  0  0  0
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 21 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53355472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADAjBmAQywIPAAACoAyV2VACCAAAhAgAIiAEodNgIYLLAkZGUIAhglADIyMcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-(dimethylaminomethylidene)-4-phenyl-1<I>H</I>-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O/c1-21(2)12-14-17(13-8-4-3-5-9-13)19-15-10-6-7-11-16(15)20-18(14)22/h3-12H,1-2H3,(H,20,22)/b14-12+

> <PUBCHEM_IUPAC_INCHIKEY>
CMFLCJMDDAVALK-WYMLVPIESA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
291.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C=C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)/C=C/1\C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
13  17  8
14  20  8
15  21  8
16  17  8
20  22  8
21  22  8
7  12  8
7  8  8
8  13  8
9  14  8
9  15  8

$$$$