11012328
  -OEChem-06012017143D

 39 42  0     1  0  0  0  0  0999 V2000
    1.0563    1.6112   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.4499    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    3.8870   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -2.4367    0.0164 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5222   -0.7009   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510    0.2346   -1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6101    0.2446    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -1.9756   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.0040   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -1.0266    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    1.5378   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -2.9238   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.0014    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.0744    0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3191   -1.3747    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -0.6710    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    2.6338   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.1093    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.4095    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -2.1805   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.1195   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.5513   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.7072   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.7378   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.9837   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.5605    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -3.8371   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -3.2662    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.1197    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.6606    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.3291    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.9153    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    0.9731    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    3.2382    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.3353   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.9752   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -3.0641   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    0.0731   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    4.5123   -0.1893 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
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  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 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 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 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYSGWKOGUVOGFQ-FFSVYQOJSA-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+/m1/s1

> <INCHI_KEY>
OYSGWKOGUVOGFQ-FFSVYQOJSA-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>
29.635075831866885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14S)-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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.780011579608942

> <ALOGPS_LOGS>
-1.97

> <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

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$