131397
  -OEChem-04252410212D

 37 39  0     1  0  0  0  0  0999 V2000
    4.6660    0.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    1.6422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    2.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -2.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -1.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -2.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxAAAAHAAQAAAADYjBGAQwAILAAACAAiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgMAOgAAAAAAAAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
8<I>a</I>-phenyl-2,3,4,4<I>a</I>,5,6,7,8-octahydro-1<I>H</I>-quinoline

> <PUBCHEM_IUPAC_NAME>
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N/c1-2-7-13(8-3-1)15-11-5-4-9-14(15)10-6-12-16-15/h1-3,7-8,14,16H,4-6,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
QEXADSRMRUUCQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
215.167399674

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N

> <PUBCHEM_MOLECULAR_WEIGHT>
215.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2(C(C1)CCCN2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2(C(C1)CCCN2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.167399674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
2  11  3
3  17  3

$$$$