60969
  -OEChem-05052400332D

 45 46  0     1  0  0  0  0  0999 V2000
    3.8019    0.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.0014    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7029    0.4986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1368   -0.4024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1368    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    2.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -1.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -2.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -1.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -0.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    2.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -0.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -2.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  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  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAAAAAADUTBmAQyCIMABACIAiDSCAACAAAgAAAIiAEICIgIJiKAsRiGMAAmwAGIqAewwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,3-dimethyl-4-phenyl-azepan-4-yl) propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid (1,3-dimethyl-4-phenyl-4-azepanyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate

> <PUBCHEM_IUPAC_NAME>
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,3-dimethyl-4-phenyl-azepan-4-yl) propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid (1,3-dimethyl-4-phenyl-azepan-4-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXWAUWBYASJEOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
275.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
275.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4  1  3
10  13  8
10  14  8
13  16  8
14  17  8
16  19  8
17  19  8
5  11  3

$$$$