101727
  -OEChem-04232402402D

 37 41  0     1  0  0  0  0  0999 V2000
    8.9116    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -0.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256   -1.5652    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596   -0.0652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1256   -0.5652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1461   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436    0.9832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1415    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601   -0.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -0.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -1.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -2.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -2.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -2.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWJAAAA8QIAABYAAAEixAAAAHgAACAAADjzhmAcwDoMABgCAAiBCAACCCAAgIAAIiAAOjIgdNiKEsRukcCpmwBGOuAew0PMPoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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>
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>
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>
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>
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>
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/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
RPAORVSEYNOMBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
271.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
14  1  3
13  17  8
16  18  8
17  19  8
18  19  8
5  7  3
6  10  3
9  13  8
9  16  8

$$$$
