443722
  -OEChem-05262015443D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.5232    1.0763    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.1019   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    3.7746    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -1.7090   -0.0794 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2960   -0.9368    0.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3640   -0.3303    1.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4733    0.3237   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -2.0274    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.0356    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.4563   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    1.4188    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.6056    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.5027   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.1412   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5894   -0.6527   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.5267   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    2.7208    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.8246   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.9200   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -1.2419    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.3620    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -2.8652    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.6524    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.4878    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -2.0441    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7671   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -3.4568    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -3.0539   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -1.8825   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.0823   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.2709   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.8828   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.0181   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    3.9256   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.5717    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -0.7104    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -2.0895    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.0256   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    4.5983    0.2984 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
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  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  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
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 16 32  1  0  0  0  0
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 20 35  1  0  0  0  0
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 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYSGWKOGUVOGFQ-RBOXIYTFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(O)C=C3

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

> <INCHI_KEY>
OYSGWKOGUVOGFQ-RBOXIYTFSA-N

> <FORMULA>
C16H19NO3

> <MOLECULAR_WEIGHT>
273.332

> <EXACT_MASS>
273.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9715866611158914

> <JCHEM_AVERAGE_POLARIZABILITY>
29.45843696552911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol

> <JCHEM_LOGP>
0.780011579608942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.810385744014212

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.868830036453042

> <JCHEM_PKA_STRONGEST_BASIC>
8.51388559187572

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
77.82260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$