181937
  -OEChem-04232402412D

 31 34  0     0  0  0  0  0  0999 V2000
    7.2482    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    2.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -1.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -3.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  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 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHgAACAAADAzBngY+xvMMFgCoAzV3VACCiCA1IiAI2CE+7NgNJvLGtZuEcStkxhHL+Ye63fPeoAADAAASQABAAAYAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-5-oxidanyl-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO3/c1-20-14-8-11-10-4-2-3-9-5-6-17(15(9)10)16(19)12(11)7-13(14)18/h2-8,18H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LAKWSSVAGFQTAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
265.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
265.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)O

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  8
13  17  8
14  18  8
15  17  8
16  19  8
18  19  8
4  10  8
4  11  8
4  5  8
5  6  8
5  8  8
6  13  8
6  7  8
7  14  8
7  9  8
8  12  8
8  15  8
9  10  8
9  16  8

$$$$
