956
  Mrv0541 02231215082D          

 25 29  0  0  1  0            999 V2000
    1.9356   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  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
M  END
> <DATABASE_ID>
DB00956

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.049349966841675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
299.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,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-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9603039676666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
299.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.002748689731906

> <JCHEM_PKA_STRONGEST_BASIC>
8.605500302826659

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
82.74470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocodone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00956

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Hydrocodone

> <SYNONYMS>
Dihydrocodeinone; Hidrocodona; Hydrocodon; Hydrocodonum; Hydrocone; Hydroconum; Idrocodone

> <BRANDS>
Reprexain; Zohydro

$$$$