9213
  -OEChem-05092411292D

 24 26  0     0  0  0  0  0  0999 V2000
    4.8830   -0.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    1.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAAAAAADAzBmAQwxoIABACgAjRjRACCCAAgIgAIiAAnbJgOJqKEsZuDOCDkwBEI6AeQwCAOAAAAAAAIEAAAAAAAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_CAS_NAME>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_NAME>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzo[b][1,4]benzoxazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

> <PUBCHEM_IUPAC_INCHIKEY>
NPUACKRELIJTFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
195.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
195.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  14  8
11  15  8
12  13  8
14  15  8
3  4  8
3  7  8
4  9  8
5  10  8
5  6  8
6  11  8
7  12  8
9  13  8

$$$$