44554420
  -OEChem-05122419082D

 32 34  0     0  0  0  0  0  0999 V2000
    5.2246    2.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    1.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -0.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -3.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -2.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44554420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAUAAAADAiBmAAwwILQQACpAyVyVwCCAAAhAgAoiAEwdJoIYLLAkZGUIAhglADIyAcYiICOAAAAQAAAACAAAACAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11N3O3/c19-15-9-14(10-4-3-5-11(8-10)18(20)21)16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JPHBETDQVLUYLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
281.08004122

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
281.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.08004122

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

$$$$