14381430
  -OEChem-05112409012D

 41 52  0     1  0  0  0  0  0999 V2000
    2.0000   -1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    2.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -0.6854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8624    0.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2766    0.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5695    0.7288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0231   -1.5700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9778    0.4753    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0461   -2.1054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4424    0.4983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1612   -0.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1159    1.6134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0048   -1.4136    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1342    1.4570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6965   -0.4549    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0929    2.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5352   -1.9440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6038    1.9874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8648   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -2.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -0.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -2.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14381430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAABgAYMGDBgAAAAABIkYMAAAAAAAHgAAAAAADxShgAIACAAABAAYBICQCAAAAAAAAAAAAAEAAAAAgBIAAAACAAAEAAAAAAmIzPDPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,21-dioxo-6-oxadodecacyclo[11.9.0.0<SUP>1,16</SUP>.0<SUP>2,11</SUP>.0<SUP>2,20</SUP>.0<SUP>3,9</SUP>.0<SUP>3,16</SUP>.0<SUP>4,19</SUP>.0<SUP>5,17</SUP>.0<SUP>8,15</SUP>.0<SUP>10,14</SUP>.0<SUP>18,22</SUP>]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_NAME>
7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,21-bis(oxidanylidene)-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,21-diketo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15NO3/c23-1-2-8-3-4-9(2)20-13-6-5-12(16(13)24)19(8,20)21-10(3)7-11(4)22(20,21)15(6)17(14(5)21)26-18(7)25/h2-15,17H

> <PUBCHEM_IUPAC_INCHIKEY>
ZJZOIPLGOXWPQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
341.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=O

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <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  21  3
11  22  3
12  22  3
15  13  3
13  23  3
14  23  3
16  15  3
19  17  3
17  24  3
18  24  3
20  19  3
5  9  3
6  10  3
7  13  3
8  14  3
9  21  3

$$$$