14707
  -OEChem-04252400372D

 51 54  0     1  0  0  0  0  0999 V2000
    2.7976   -3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    0.5275    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0739   -0.2408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961    1.7077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3327    0.7251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3456   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076    1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415    3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    2.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    3.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    0.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    1.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791    3.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147    2.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614    4.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792    4.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAWAADBQAAAHgAACAAADyzBmAQyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,13-dimethyl-10-phenethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZQHYKVKNPWDQSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
321.209264485

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO

> <PUBCHEM_MOLECULAR_WEIGHT>
321.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.209264485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  15  8
14  17  8
15  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  11  3
4  12  3
5  7  3
8  10  8
8  14  8

$$$$