15051717
  -OEChem-05102410012D

 41 44  0     1  0  0  0  0  0999 V2000
    5.1991    2.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -0.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.0869    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4558   -0.7447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268   -0.1855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.1210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -1.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -2.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -1.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    2.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -2.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADCzhmAYyzoMQBgCIAi3S2ACCCAAlIgAgiAEObMgOZjLE9ZuWeyjmxhnY+Yf+2POOQAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11-acetyl-4-formyl-9-hydroxy-8-methylene-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 (11-acetyl-4-formyl-9-hydroxy-8-methylene-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>
(11-acetyl-4-formyl-9-hydroxy-8-methylidene-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>
(11-acetyl-4-formyl-9-hydroxy-8-methylidene-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>
(11-ethanoyl-4-methanoyl-8-methylidene-9-oxidanyl-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 (11-acetyl-4-formyl-9-hydroxy-8-methylene-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/C17H16N2O6/c1-8-15-12(4-11(7-20)5-14(15)24-10(3)22)18-6-13-16(17(8,23)25-18)19(13)9(2)21/h4-5,7,13,16,23H,1,6H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CIMYEIMBKOLLTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
344.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10083623

> <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>
10  12  3
15  16  8
15  19  8
16  20  8
19  21  8
11  2  3
20  22  8
21  22  8
9  7  3

$$$$