Mrv1909 03102001312D          

 24 27  0  0  0  0            999 V2000
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   -1.4167    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7022    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0045   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4397   -1.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1365   -2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6791   -1.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1231    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.9144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
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  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
  2  4  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000277

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1

> <INCHI_KEY>
MUZQPDBAOYKNLO-RKXJKUSZSA-N

> <FORMULA>
C18H22ClNO4

> <MOLECULAR_WEIGHT>
351.825

> <EXACT_MASS>
351.123735904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.983303340278733

> <JCHEM_AVERAGE_POLARIZABILITY>
32.716622604127195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-17-hydroxy-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>
1.04

> <JCHEM_LOGP>
1.0348653926666662

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.98373693541559

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56851865805893

> <JCHEM_PKA_STRONGEST_BASIC>
8.770065063573933

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
84.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENTA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000277

> <NAME>
Oxycodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00497

> <DRUG_NAME>
Oxycodone

> <CAS_NUMBER>
124-90-3

> <UNII>
C1ENJ2TE6C

$$$$