68896
  -OEChem-05082422012D

 42 45  0     1  0  0  0  0  0999 V2000
    2.8022    0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -1.6832    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4805    0.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.2376    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2895   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391   -3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    0.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -1.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650   -1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -2.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -2.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -3.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -1.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442    2.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    2.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559   -3.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907   -3.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    3.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    3.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    1.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFiB8AAAHgAAAAAADCjBngYyyPMMFACoAyTyTACCgCAhAiAImCC4ZNgKZOLAsbGVMAhggADY6YcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JWOSSISWAJNJIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
296.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCC2=C3C1CC=C(N3C4=CC=CC=C24)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCC2=C3C1CC=C(N3C4=CC=CC=C24)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
34.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  16  8
12  17  8
16  20  8
17  21  8
20  21  8
4  12  8
4  6  8
5  10  3
6  7  8
7  11  8

$$$$