6451476
  -OEChem-05052421052D

 14 14  0     0  0  0  0  0  0999 V2000
    3.1235   -0.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -1.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAHAAQAAAACADBAAQAAALAAACAACBGQAAAAAAAAgAICIAIAAAIAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-azepine

> <PUBCHEM_IUPAC_CAS_NAME>
1H-azepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-azepine

> <PUBCHEM_IUPAC_NAME>
1H-azepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-azepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-azepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-7H

> <PUBCHEM_IUPAC_INCHIKEY>
XYOVOXDWRFGKEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
93.057849228

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
93.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=CNC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=CNC=C1

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.057849228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$