66486859
  -OEChem-04172420262D

 37 39  0     0  0  0  0  0  0999 V2000
    5.2246    2.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    2.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    0.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    2.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8047    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569    2.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -3.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66486859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEwdJgIYDLAkZGUIAhglADIyAcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methyl-4-[(E)-styryl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methyl-4-[(<I>E</I>)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methyl-4-[(E)-styryl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O/c1-13-7-10-16-17(11-13)20-18(21)12-15(19-16)9-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
FOKKBDNZTDRMGB-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
276.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
276.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(CC(=O)N2)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(CC(=O)N2)/C=C/C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  5  8
4  8  8
5  11  8
8  9  8
9  12  8

$$$$