9994639
  -OEChem-10112120572D

 35 38  0     0  0  0  0  0  0999 V2000
    2.8718   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919   -1.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   -1.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -2.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    2.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    3.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    3.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -3.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -3.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  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
M  END
> <PUBCHEM_COMPOUND_CID>
9994639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjBVAAAHgAQCAAADAyBmAIyxsLABgCIAiVSUACCCAAlIgAIiAEG7MgNJjLGtZuEcSpk1BHK+Ye+/P/O6AADQAAaQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
14,15-dimethoxy-6-oxidanyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KUZNZVMKXPBYIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
295.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C3C=CC=C(C3=CC4=C2C(=C1)C(=O)N4)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C3C=CC=C(C3=CC4=C2C(=C1)C(=O)N4)O)OC

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  8
10  17  8
11  12  8
11  18  8
13  16  8
15  16  8
17  19  8
18  20  8
19  20  8
6  7  8
6  8  8
6  9  8
7  10  8
7  13  8
8  12  8
9  15  8

$$$$
