4496
  -OEChem-04262423172D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -0.4474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0405    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.0492    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  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 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAEAAAADAjBmAQywIMQQACpAyVyVwCCAAAhAgAoiACoZJoIYKLAkZGUIAhghgDIyAcQgMAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-7-nitro-5-phenyl-3<I>H</I>-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GWUSZQUVEVMBPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
295.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.09569129

> <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>
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  15  8
11  16  8
14  18  8
14  19  8
15  16  8
18  20  8
19  21  8
20  22  8
21  22  8
7  10  8
7  8  8
8  11  8

$$$$