54705810
  -OEChem-04182408072D

 36 39  0     0  0  0  0  0  0999 V2000
    4.6806   -2.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294    0.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -2.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -3.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -3.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB/AAAHgAACAAADAyBngAywPMMEgCoAyVyVACCgCAhIiAImCEwbNgIJvLAkZGEcAhmxAHI2QeYwPAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

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

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2/c1-2-6-14-17(20)13-9-5-8-12-11-7-3-4-10-15(11)19(16(12)13)18(14)21/h3-5,7-10,20H,2,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMPBZWVXRNEOGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
277.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
13  18  8
14  18  8
15  19  8
16  20  8
19  20  8
3  10  8
3  4  8
3  6  8
4  5  8
4  8  8
5  13  8
5  7  8
6  15  8
6  7  8
7  16  8
8  11  8
8  14  8
9  10  8
9  11  8

$$$$