14381432
  -OEChem-05142408582D

 42 54  0     1  0  0  0  0  0999 V2000
    7.1033    1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.4833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0802    1.5620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9874   -1.6213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9422    0.4239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6609   -0.5063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0572    2.0974    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0104   -2.1567    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4068    0.4470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9691   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -0.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    2.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -2.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -1.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   -2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    0.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  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 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  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 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14381432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgAYMGDBgAAAAABIkAAAAAAAAAGgAAAAAADxSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9,22-dioxatridecacyclo[11.11.0.0<SUP>1,18</SUP>.0<SUP>2,20</SUP>.0<SUP>3,12</SUP>.0<SUP>4,19</SUP>.0<SUP>5,11</SUP>.0<SUP>6,13</SUP>.0<SUP>6,18</SUP>.0<SUP>7,16</SUP>.0<SUP>8,14</SUP>.0<SUP>15,24</SUP>.0<SUP>17,23</SUP>]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_NAME>
9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16O4/c23-17-5-7-1-2-9(5)21-13-4-3-11(15(13)25-17)19(7,21)20-8(1)6-10(2)22(20,21)14(4)16(12(3)20)26-18(6)24/h1-16H

> <PUBCHEM_IUPAC_INCHIKEY>
GNBQPAQMMKAQQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
344.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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  18  3
11  17  3
12  18  3
13  19  3
14  20  3
15  19  3
16  20  3
9  17  3

$$$$