15051746
  -OEChem-05132418512D

 39 42  0     1  0  0  0  0  0999 V2000
    3.9890    1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831   -1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.8903    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2458   -0.9413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4167   -0.3821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4668   -0.0757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6924    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    2.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -2.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -2.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -3.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041   -2.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADCzhmAYyzoLQBACIAqzSyAKCCAAlIgAgiIFObMgeZj7E9Z+XO+jm8Bnc6cf+2fOOQAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9-acetoxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-6-yl) acetate

> <PUBCHEM_IUPAC_NAME>
(9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9-acetyloxy-4-methanoyl-8-oxidanylidene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (9-acetoxy-4-formyl-8-keto-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O7/c1-7(20)23-12-4-9(6-19)3-11-13(12)15(22)16(24-8(2)21)14-10(17-14)5-18(11)25-16/h3-4,6,10,14,17H,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QBRMMWSWIWHVRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
346.08010079

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
346.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=CC2=C1C(=O)C3(C4C(N4)CN2O3)OC(=O)C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=CC2=C1C(=O)C3(C4C(N4)CN2O3)OC(=O)C)C=O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.08010079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  1  3
11  13  3
15  16  8
15  17  8
16  18  8
17  20  8
18  21  8
20  21  8
10  8  3

$$$$