498002
  -OEChem-05211305252D

 42 47  0     1  0  0  0  0  0999 V2000
    6.6357   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -0.4393    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9950   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.8220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1517   -1.8128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4371    0.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0711    1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5065   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    0.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    1.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -0.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    1.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  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
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
498002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAeIAAAA8WIEAAAAWLFixAAAAHgAAAAAADwjBmAQxwIMAAACIAiVSUACCAAAhAgAIiAEIZIiIIDLAkZGEIAhohQLIyCcciMCPgAAAAAACAAAAAAAAAAQAAQAAAQAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O/c22-17-12-18-8-3-10-20-11-7-13-14-4-1-2-5-16(14)21(17)19(18,20)15(13)6-9-18/h1-5,8,13,15H,6-7,9-12H2/t13-,15+,18?,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIGPQWKGPHTVIF-YYQHOWSJSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
292.157563

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.3749

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC23CC(=O)N4C25C1C(CCN5CC=C3)C6=CC=CC=C64

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC23CC(=O)N4C25[C@H]1[C@@H](CCN5CC=C3)C6=CC=CC=C64

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.157563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  19  8
16  20  8
19  21  8
4  2  3
20  22  8
21  22  8
5  8  3
6  23  5
7  24  6

$$$$