54740974
  -OEChem-05072422462D

 34 37  0     0  0  0  0  0  0999 V2000
    2.2298    0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651   -1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    3.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072   -1.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -3.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54740974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB8AAAHgAACAAADAyBngAywPMMEgCoAyVyVACCgCAhICAImCEwTNgIJuLAkZGEcAhmxAHI2QeQwPAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO2/c1-9-15(18)12-7-4-6-11-10-5-2-3-8-13(10)17(14(11)12)16(9)19/h4,6-7,18H,2-3,5,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UYKXZGSXZSNHAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
253.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
253.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
11  12  8
12  16  8
12  17  8
13  15  8
14  18  8
15  16  8
17  18  8
3  11  8
3  13  8
3  4  8
4  5  8
5  10  8

$$$$