9676
  -OEChem-05132407312D

 55 59  0     1  0  0  0  0  0999 V2000
    9.8462   -1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.1319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0436   -0.9097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1256    0.6388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2596    0.1388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3935    0.6388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0316   -1.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1415   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.6388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0187    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584    1.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -1.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -1.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -1.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    1.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971   -0.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907    0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -2.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    2.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    2.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -1.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456   -2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -2.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4102   -1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  1  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  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 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHjBgAAAHgAECAAAD0yhngIihJAQAgCpAwxywgCAAAAkIAAgGCE0TFoAJpoAkQKAUYAmgBgISUOYyPCPgAAAAAAAAACQAASAACQAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-ol

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

> <PUBCHEM_IUPAC_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSYTUNFHWYMMHU-IYRCEVNGSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
329.235479232

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=CON=C5C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=CON=C5C4)C

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.235479232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
9  1  6
12  32  5
2  24  8
2  3  8
22  23  8
22  24  8
3  23  8
4  25  5
5  18  6
6  26  6
7  27  5
8  19  6

$$$$