Mrv1652302241718312D          

 23 26  0  0  1  0            999 V2000
   -0.9766   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5613    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.8460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4435    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1688   -1.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6494   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  2  1  1  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002210

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C2O[C@H]3C(=O)CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3.ClH/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;1H/t11-,12+,17-,18-;/m0./s1

> <INCHI_KEY>
GCJAEXSZUXBMFS-RNWHKREASA-N

> <FORMULA>
C18H22ClNO3

> <MOLECULAR_WEIGHT>
335.83

> <EXACT_MASS>
335.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01608084283515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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 hydrochloride

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9603039676666665

> <ALOGPS_LOGS>
-2.57

> <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>
38.769999999999996

> <JCHEM_REFRACTIVITY>
82.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002210

> <NAME>
Hydrocodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00956

> <DRUG_NAME>
Hydrocodone

> <CAS_NUMBER>
25968-91-6

> <UNII>
QKZ0920OV3

$$$$