180081
  -OEChem-06282408372D

 32 35  0     1  0  0  0  0  0999 V2000
    4.5961    1.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -0.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3327    0.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4728   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    1.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -1.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -1.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    0.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -3.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6AAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAFixQAAAHAAQAAAADKjBGAQyAILAAACAAiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,9<I>R</I>)-1-methyl-16-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_NAME>
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBOJYSIDWZQNJS-CVEARBPZSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
221.120449483

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N

> <PUBCHEM_MOLECULAR_WEIGHT>
221.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.120449483

> <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  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  17  8
2  9  5
3  18  6
4  10  8
4  5  8
5  11  8
7  12  8
7  8  8
8  13  8

$$$$
