441278
 OpenBabel05082101102D

 48 50  0  0  1  0  0  0  0  0999 V2000
    7.7336   -3.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.1785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9352    2.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1986    1.1445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1857   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    1.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -1.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -0.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -0.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -1.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    3.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    3.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    2.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    2.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    2.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -2.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606   -0.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896   -1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898   -3.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    3.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441278

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
414

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADyzBmAQyBoMAAgCAAiBCAACCAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>R</I>,13<I>R</I>)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_NAME>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VOKSWYLNZZRQPF-GDIGMMSISA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
285.209264

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H27NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O

>  <PUBCHEM_CACTVS_TPSA>
23.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.209264

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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  15  8
14  16  8
15  17  8
16  17  8
3  11  5
4  12  6
5  23  6
8  10  8
8  14  8

$$$$
