11521822
  -OEChem-05112406242D

 37 40  0     1  0  0  0  0  0999 V2000
    4.7282    0.0373    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3705   -2.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    1.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9962    1.0373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6530    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    2.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    2.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    3.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    2.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11521822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAYAAAAA8QAAABYAAAFixAAAAHAAQAAAADQjBGAQwwIPAAACAAiRCQACCAAAhAAAIiIAIRIgIYCLA0ZGUIAhgkADIyAcQgMAOgAACAAACAAAAAAQAAAQAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_CAS_NAME>
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>R</I>,16<I>S</I>)-7,10-diazatetracyclo[8.6.1.0<SUP>5,17</SUP>.0<SUP>12,16</SUP>]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_NAME>
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPTIPEQJIDTVKR-STQMWFEESA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
228.162648646

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CN3CCNCC4=C3C(=CC=C4)C2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1

> <PUBCHEM_CACTVS_TPSA>
15.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.162648646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
12  16  8
13  17  8
16  17  8
3  18  6
4  19  6
9  10  8
9  13  8

$$$$