54689677
  -OEChem-04262422562D

 45 48  0     0  0  0  0  0  0999 V2000
    5.8124   -1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    0.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -3.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -2.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    1.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    3.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    3.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -2.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -3.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    4.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    4.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -4.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -4.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB/AAAHgAACAAADAyBngAywPMMEgCoAyVyVACCgCAhIiAImCEwbNgIJvLAkZGEcAhmxAHI2QeYyPCOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hexyl-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-hexyl-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-hexyl-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-hexyl-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-hexyl-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-hexyl-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/C21H21NO2/c1-2-3-4-5-10-17-20(23)16-12-8-11-15-14-9-6-7-13-18(14)22(19(15)16)21(17)24/h6-9,11-13,23H,2-5,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UYNIAVHLYAUTNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
319.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
16  20  8
17  20  8
18  22  8
19  23  8
22  23  8
3  12  8
3  4  8
3  9  8
4  6  8
4  7  8
5  12  8
5  13  8
6  10  8
6  16  8
7  13  8
7  17  8
9  10  8
9  18  8

$$$$