436210
  -OEChem-04262414202D

 30 31  0     1  0  0  0  0  0999 V2000
    4.3650   -2.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.0539    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8650    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -1.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -1.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    1.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    3.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    3.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
436210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHAAQAAAADQDBGAQwAILAAACAAiBCAAACAAAgAAAIiIAIAIgIICKAkRCEIAAgkACIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenylazepane

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenylazepane

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-phenylazepane

> <PUBCHEM_IUPAC_NAME>
4-phenylazepane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenylazepane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenylazepane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-3,5-6,12-13H,4,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
AHKQOPMYYACTFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
175.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
175.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCNC1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCNC1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
11  13  8
12  13  8
2  8  3
8  10  8
8  9  8
9  11  8

$$$$