11957530
  -OEChem-05072408472D

 52 56  0     1  0  0  0  0  0999 V2000
    8.7316   -1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0436   -0.6267    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1256    0.9218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2596    0.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3935    0.9218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1415   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -0.9365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2435   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584    1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -0.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -1.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -1.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537    1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971   -0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907    0.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -1.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -2.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -1.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    3.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508   -2.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1657   -2.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  1  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11957530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGDBgAAAHgAECAAAD0TBmgQuhJAQAgDpGrB3QgiCAAAkIAAgmCEkTFoIJBqAkYKAUIBmgAgIyceYyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,18</SUP>]icosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_NAME>
(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20?,21?,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
POZRVZJJTULAOH-XVOGMACCSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
337.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(CC34C)C=NO5

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  1  6
2  23  8
2  3  8
22  23  8
22  24  8
3  24  8
4  26  5
5  16  3
6  27  6
7  28  5
8  19  3

$$$$