5005498
  -OEChem-10121500442D

 33 36  0     0  0  0  0  0  0999 V2000
    5.7646    2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   -1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.6049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    2.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -1.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    1.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8026   -0.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1733    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5005498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAFix9AAAHgAUAAAADAiBngAwwPLZ0ACpAyVyVwCCgCAhAiAomSEwZJoIIPLA1ZGEIAhglADIyAccicCegACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

> <PUBCHEM_IUPAC_NAME>
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OLUKILHGKRVDCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
293.080041

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
293.27684

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.080041

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
12  13  8
12  17  8
13  20  8
14  18  8
16  19  8
17  21  8
18  19  8
20  22  8
21  22  8
4  10  8
4  8  8
7  8  8
7  9  8
9  10  8
9  14  8

$$$$