9838394
  -OEChem-04292400342D

 39 42  0     1  0  0  0  0  0999 V2000
    4.8885    0.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -2.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -0.1180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7341    0.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    1.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -0.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255    0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6288   -0.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    2.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -0.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539    0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -2.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -2.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    2.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2792    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
 12  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  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 21  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  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 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9838394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwQAAABYAAAEixAAAAHgAQCAAADhThmAYyBoLABgCAAiBCAACCCAAgIAAIiIAOjIgNNiKEsRuGeCrl0BGKuAew8P4PoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,12S,14R)-9-methoxy-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,14R)-9-methoxy-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>R</I>)-9-methoxy-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,14R)-9-methoxy-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,14R)-9-methoxy-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,14R)-9-methoxy-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/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AIXQQSTVOSFSMO-RBOXIYTFSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
273.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
273.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
12  2  5
5  8  6
6  21  6
7  11  8
7  13  8

$$$$
