443669
  -OEChem-04232402342D

 41 45  0     1  0  0  0  0  0999 V2000
    8.9116    2.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -2.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256   -0.8103    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596    0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1256    0.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1461    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436    1.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1415    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -0.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -0.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -0.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    0.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472    0.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -1.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -1.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    2.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139    2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -3.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8QIAABYAAAEixAAAAHgAACAAADjzhmAcyDoMABgCAAiBCAACCCAAgIAAIiAAOjIgdNyKEsRukcCpnwBWOuAew8P8PoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,13<I>R</I>,15<I>R</I>)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0<SUP>1,13</SUP>.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_NAME>
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXTCKUJRGBGTEH-NCAQKEMTSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
301.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
301.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  1  6
10  14  8
10  17  8
14  18  8
17  19  8
18  20  8
19  20  8
6  13  5
7  23  6

$$$$
