72104
  -OEChem-05062421012D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -2.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -2.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653    2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    3.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    3.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABAAAAACBwAAAHgAQAAAADAjBngQ+wJPMEACoAzV3VACCgCAxEiAI2CC4dJgIYOLA0dGUJAhglADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_NAME>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CNWSHOJSFGGNLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
253.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
253.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CN1C)NC(=O)CN=C2C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CN1C)NC(=O)CN=C2C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
46.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  6  8
2  9  8
5  6  8
5  7  8
7  9  8

$$$$