2848107
  -OEChem-05092405302D

 36 39  0     1  0  0  0  0  0999 V2000
    2.4800    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -2.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.0539    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9847   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617   -2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -2.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    0.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -3.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -0.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122   -2.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    3.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2848107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAABAAAAACxQAAAHgAQAAAADCjBmAQwwILAAACIAiVSUACCAAAhAgAIiIEIdMgIYDrA0ZGUIAhglgDIyUcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-phenyl-2,4,5,10-tetrahydro-1<I>H</I>-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_NAME>
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
JMIDETFMZFEBIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
277.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
277.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(C(NC3=CC=CC=C3N2)C4=CC=CC=C4)C(=O)N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(C(NC3=CC=CC=C3N2)C4=CC=CC=C4)C(=O)N1

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  15  8
12  16  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  21  8
5  9  3
9  13  8
9  14  8

$$$$