189903
  -OEChem-04182419572D

 44 46  0     1  0  0  0  0  0999 V2000
    4.8150   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -3.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    0.7130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -0.0553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3327    0.9106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3456   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    3.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -0.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    2.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    3.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    2.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    2.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    2.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -2.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    3.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  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
 20 21  3  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADmzBmAQyBoMAAgDAGiBCAAgCAAAgIAAIiAAOCIgIJiKCkROEcAAmwBGImAfQ0PMPoAABAAAQAADQAAaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YEFFVIUQXXNVGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
285.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5  1  3
10  13  8
10  15  8
13  16  8
15  18  8
16  19  8
18  19  8
6  8  3

$$$$