636755
  -OEChem-05221321292D

 46 51  0     1  0  0  0  0  0999 V2000
    7.6016   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054    1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -0.4393    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9609   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -0.8220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1176   -1.8128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4030    0.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0370    1.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4724   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844   -2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    0.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   -0.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    2.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966    2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  5  3  1  1  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  1  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAeIAAAA8WIEAAAAWLFixAAAAHgAAAAAADwzBmAYzxoMABACIAiVSUACCCAAhIgAIiAEObIiMJjLEsZuEMChuxRvI6Cec2POPoAAAAgACAABAAAAEAAQAAQAAAQAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8-5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3/t14-,16+,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHZIYRPRBMQWSP-ZXUOCUECSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
322.168128

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.40088

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)[C@@H]3CCN4CC=C[C@]56[C@]4([C@@H]3CC5)N2C(=O)C6

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.168128

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  20  8
17  21  8
20  23  8
21  22  8
22  23  8
5  3  5
6  9  6
7  25  5
8  26  6

$$$$