16622
  -OEChem-04242402312D

 36 37  0     0  0  0  0  0  0999 V2000
    3.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 26  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
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHAAQAAAADIjBGAQyAILAAACAAiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-1-phenyl-cyclohexanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-1-phenyl-1-cyclohexanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-1-phenylcyclohexan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-1-phenylcyclohexan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-1-phenyl-cyclohexan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-(1-phenylcyclohexyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IFYLVUHLOOCYBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
203.167399674

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N

> <PUBCHEM_MOLECULAR_WEIGHT>
203.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1(CCCCC1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1(CCCCC1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.167399674

> <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  13  8
11  14  8
13  15  8
14  15  8
8  10  8
8  11  8

$$$$