Mrv1909 03062000252D          

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    0.0332   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2796    0.0460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01551

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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-DNJOTXNNSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000683829621071

> <JCHEM_AVERAGE_POLARIZABILITY>
32.798339794132914

> <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

> <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>
DB01551

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Dihydrocodeine

> <SYNONYMS>
DHC; Dihydrocodeine

> <PRODUCTS>
Acetaminophen, Caffeine and Dihydrocodeine Bitartrate; Acetaminophen, Caffeine, Dihydrocodeine Bitartrate; Aspirin, Caffeine, and Dihydrocodeine Bitartrate; Centussin Dhc; Coldcough; Coldcough PD; DiHydro CP; Dihydrocodeine BPM Phenyleph HCl; Dihydrocodeine Bitartrate, Acetaminophen and Caffeine; Dihydrocodeine/ BPM/ Phenyleph HCl; Donatuss DC; Duohist DH; Dvorah; EndaCof DH; J-cof Dhc; J-max Dhc; Panlor; Panlor SS; Poly Hist Dhc; Poly-tussin EX; Synalgos; Trezix; Tusscough DHC; WellTuss EXP; dihydrocodeine bitartrate and aspirin and caffeine DC

> <INTERNATIONAL_BRANDS>
Codidol; Contugesic; Dehace; DF-118 Forte; Dicogesic; Hydrocodin; Remedacen

> <SALTS>
Dihydrocodeine bitartrate; Dihydrocodeine hydrochloride; Dihydrocodeine hydroiodide; Dihydrocodeine phosphate; Dihydrocodeine thiocyanate

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