Mrv1909 03062000262D          

 25 28  0  0  1  0            999 V2000
    4.8715    0.3382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2675   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5138    0.4168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6734   -1.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    1.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8585    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -1.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 16  1  0  0  0  0
  2 12  1  1  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  1  6  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 21  1  0  0  0  0
  6 24  1  1  0  0  0
  5 25  1  1  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 18 15  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000050

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)=CC=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.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;/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1H/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
VMZXMTVGOAQUEN-FFHNEAJVSA-N

> <FORMULA>
C18H24ClNO3

> <MOLECULAR_WEIGHT>
337.841

> <EXACT_MASS>
337.144471346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953558932491273

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82242664425517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol hydrochloride

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5489654796666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
41.93000000000001

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000050

> <NAME>
Dihydrocodeine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01551

> <DRUG_NAME>
Dihydrocodeine

> <CAS_NUMBER>
36418-29-8

> <UNII>
9073288YPO

$$$$