52983474
  -OEChem-05122405322D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6011    2.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    0.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    2.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -2.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    2.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682   -0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -3.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -3.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172    0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172    1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52983474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEwdJgIYLLAkZGUIAhglADIyAcYiMCOwAACAAAQACCAAAQAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dimethylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O/c1-11-7-8-13(9-12(11)2)16-10-17(20)19-15-6-4-3-5-14(15)18-16/h3-9H,10H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WMSILLOBOOFMDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
264.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2)C

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  11  8
10  17  8
11  18  8
12  14  8
17  19  8
18  20  8
19  20  8
5  12  8
5  8  8
7  8  8
7  9  8
9  14  8

$$$$