91466
  -OEChem-11242522262D

 42 45  0     1  0  0  0  0  0999 V2000
    2.9176   -2.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.7395    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    0.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5321   -0.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -1.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    2.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -1.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601    1.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    0.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    0.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    2.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -1.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8685   -0.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  6  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAACwAAAAHgAAAAAADSjBgAQAAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABIAwAAEAAAABgCAAAEYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,9<I>S</I>,17<I>S</I>)-7,13-diazatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadecan-6-one

> <PUBCHEM_IUPAC_NAME>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZSBXGIUJOOQZMP-JLNYLFASSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
248.188863393

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36

> <PUBCHEM_SMILES>
C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1

> <PUBCHEM_CONNECTIVITY_SMILES>
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.188863393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  19  6
5  20  6
6  21  6
7  22  5

$$$$
