9838394
  -OEChem-06012016483D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.0182    1.1504   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    3.5091    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.2154   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.6687   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.2785   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3933    1.2676   -1.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0884   -0.7210   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.2819   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.7255   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.9060    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -0.1382   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    3.2071    0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1484   -2.0255    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.3996   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    2.1997    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.6690    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.8035   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.7157    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -2.1114    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    0.5058    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.9864   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5412   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.6548   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    3.3647   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    2.8243   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.2609    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    4.1344    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -1.5916   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.0815    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    2.5474    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -2.2202    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.7208    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -3.3948    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -3.7352    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.6754    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.8721    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -0.1628    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.9181    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    1.3311    0.8219 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 12  1  0  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  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 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
> <DATABASE_ID>
DBMET03146

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@H](O)C=C[C@]11CCNCC3=C1C(O2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
AIXQQSTVOSFSMO-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>
1.0013240150513867

> <JCHEM_AVERAGE_POLARIZABILITY>
29.297230844341165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.7799948663333334

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810377427452067

> <JCHEM_PKA_STRONGEST_BASIC>
9.2655539799636

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
77.0102

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 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

$$$$