54677847
  -OEChem-05142414052D

 48 51  0     0  0  0  0  0  0999 V2000
    6.7275   -1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    1.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604    1.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784    1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355    0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486    4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -3.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -2.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -2.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -3.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763    1.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    3.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    3.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0777   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -4.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -3.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365    4.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    4.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -1.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -3.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -4.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -4.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB/AAAHgAACAAADAyBngAywPMMEgCoAyVyVACCgCAhIiAImCEwbNgIJvLAkZGEcAhmxAHI2QeYyPCOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-heptyl-4-hydroxy-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>
3-heptyl-4-hydroxy-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>
3-heptyl-4-hydroxy-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>
3-heptyl-4-hydroxy-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>
3-heptyl-4-oxidanyl-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>
3-heptyl-4-hydroxy-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/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZFKROGLJGCBEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
333.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
11  20  8
17  21  8
18  21  8
19  23  8
20  24  8
23  24  8
3  10  8
3  13  8
3  4  8
4  7  8
4  9  8
5  13  8
5  14  8
7  11  8
7  17  8
9  14  8
9  18  8

$$$$