676392
  -OEChem-04292400342D

 42 45  0     1  0  0  0  0  0999 V2000
    4.8885    0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -1.9881    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2493    0.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7341    0.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2493   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    1.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -0.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255    0.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6288   -0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    2.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -2.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -2.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -3.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -3.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011   -2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
 14  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwQAAABYAAAEixAAAAHgAACAAADhThmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNNiKEsRuGeCrlwBGKuAew8P4PoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,12<I>S</I>,14<I>S</I>)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0<SUP>1,12</SUP>.0<SUP>6,17</SUP>]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_NAME>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASUTZQLVASHGKV-IFIJOSMWSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
287.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
287.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.15214353

> <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>
11  17  8
13  18  8
17  19  8
18  19  8
14  2  6
5  8  6
6  22  6
7  11  8
7  13  8

$$$$
