Mrv1909 03062000302D          

 29 32  0  0  1  0            999 V2000
    5.3136    0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    0.0048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6504   -0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.1879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8932    0.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0551   -1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2426    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -1.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0098    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   -1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 20  1  0  0  0  0
  6 16  1  1  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 19 24  1  6  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 25  1  0  0  0  0
 10 28  1  1  0  0  0
  9 29  1  1  0  0  0
 11  8  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000053

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.[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.H3O4P/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;1-5(2,3)4/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1

> <INCHI_KEY>
HFBYLYCMISIEMM-FFHNEAJVSA-N

> <FORMULA>
C18H26NO7P

> <MOLECULAR_WEIGHT>
399.3753

> <EXACT_MASS>
399.144688703

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <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; phosphoric acid

> <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>
DBSALT000053

> <NAME>
Dihydrocodeine phosphate

> <DRUG_DRUGBANK_ID>
DB01551

> <DRUG_NAME>
Dihydrocodeine

> <CAS_NUMBER>
24204-13-5

> <UNII>
5D9XI60ASE

$$$$