121314
  -OEChem-09302100092D

 44 46  0     1  0  0  0  0  0999 V2000
    3.5704    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1408    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    5.4239    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3929    5.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    6.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3440    5.7303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5696    6.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8662    7.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6157    4.9357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1230    4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    6.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709    5.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    7.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    4.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    7.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    7.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    4.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    4.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    6.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    7.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    7.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    7.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    3.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    3.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    4.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    4.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    7.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    6.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    5.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    3.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438    3.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270    4.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  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
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAWAACwAAAAHgAAAAAADSjBgAQAAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABIAwAAEAAAABgCAAAEYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,9<I>S</I>,10<I>S</I>)-7,15-diazatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N2O.ClH/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;/h11-14H,1-10H2;1H/t11-,12-,13-,14+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQPGCISNGAWUMO-YXCQRQMQSA-N

> <PUBCHEM_EXACT_MASS>
284.1655411

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN2CC3CC(C2C1)CN4C3CCCC4=O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O.Cl

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.1655411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  20  6
6  21  5
7  22  6
9  25  5

$$$$
