956
  Mrv1909 07311922452D          

 25 29  0  0  1  0            999 V2000
    2.1326   -0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.8461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1120   -1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8265   -0.8461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831   -1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 16  2  1  1  0  0  0
  8  1  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02687

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1

> <INCHI_KEY>
RBOXVHNMENFORY-KEMUOJQUSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.386

> <EXACT_MASS>
301.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88072619503549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ol

> <JCHEM_LOGP>
1.5489654796666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.151551128315674

> <JCHEM_PKA_STRONGEST_BASIC>
9.331082819397679

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02687

> <NAME>
6-β-hydrocodol

> <UNII>
9H2016E13H

$$$$