2554
  -OEChem-05112417572D

 30 32  0     0  0  0  0  0  0999 V2000
    5.7490   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    2.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    2.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    1.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADAiBGAAxwINAAACIAiRCUACCAAAhAgAIiAAAZIiIIGLAkZGEIAhghALIyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzo[b][1]benzazepine-11-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
11-benzo[b][1]benzazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzo[b][1]benzazepine-11-carboxamide

> <PUBCHEM_IUPAC_NAME>
benzo[b][1]benzazepine-11-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzo[b][1]benzazepine-11-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzo[b][1]benzazepine-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
236.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  17  8
13  18  8
15  17  8
16  18  8
4  10  8
4  6  8
5  11  8
5  7  8
6  12  8
7  13  8

$$$$