327
  Mrv0541 02231214362D          

 24 28  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7 12  1  0  0  0  0
  7 23  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00327

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

> <INCHI_KEY>
WVLOADHCBXTIJK-YNHQPCIGSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9913395331216902

> <JCHEM_AVERAGE_POLARIZABILITY>
30.015058981550837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-hydroxy-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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4748285726461838

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.44139945599998

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.17264217602622

> <JCHEM_PKA_STRONGEST_BASIC>
9.081660855254103

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
78.26240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00327

> <SECONDARY_ACCESSION_NUMBERS>
APRD01021

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Hydromorphone

> <SYNONYMS>
(-)-(5R)-4,5-Epoxy-3-hydroxy-9α-methylmorphinan-6-one; 4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one; 4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone; 6-Deoxy-7,8-dihydro-6-oxomorphine; 7,8-Dihydromorphinone; Dihydromorfinon; Dihydromorphinone; Dimorphone; Hidromorfona; Hydromorfona; Hydromorphone; Hydromorphonum; Idromorfone

> <PRODUCTS>
Apo-hydromorphone; Apo-hydromorphone CR; Bar-hydromorphone CR; Dilaudid; Dilaudid Hp; Dilaudid-HP; Dilaudid-HP-plus; Dilaudid-XP; Exalgo; HYDROmorphone Hydrochloride; Hydromorph Contin; Hydromorph Contin-controlled Release Cap - 12mg; Hydromorph Contin-controlled Release Cap - 18mg; Hydromorph Contin-controlled Release Cap - 24mg; Hydromorph Contin-controlled Release Cap - 30mg; Hydromorph Contin-controlled Release Cap - 3mg; Hydromorph Contin-controlled Release Cap - 6mg; Hydromorph.ir - 2mg; Hydromorph.ir - 4mg; Hydromorph.ir - 8mg; Hydromorphone; Hydromorphone HCl; Hydromorphone HCl Tab 2mg USP; Hydromorphone HCl Tab 4mg USP; Hydromorphone Hp 10; Hydromorphone Hp 20; Hydromorphone Hp 50; Hydromorphone Hp Forte Injection; Hydromorphone Hydrochloride; Hydromorphone Hydrochloride Extended-Release; Hydromorphone Hydrochloride Injection; Hydromorphone Hydrochloride Injection Hp 10; Hydromorphone Hydrochloride Injection Hp 50; Hydromorphone Hydrochloride Injection Hp Forte; Hydromorphone Hydrochloride Injection USP; Hydromorphone Hydrochloride Injection, USP; Hydromorphone Hydrochloride Sup 3mg; Hydromorphone hydrochloride; Hyrdomorphone Hydrochloride; Jurnista; PHL-hydromorphone; PHL-hydromorphone -syr 1mg/ml; PMS Hydromorphone Sirop 1mg/ml; PMS Hydromorphone Suppositoire 3mg; PMS-hydromorphone Tab 1mg; PMS-hydromorphone Tab 2mg; PMS-hydromorphone Tab 4mg; PMS-hydromorphone Tab 8mg; Palladone; Palladone XL - 12mg; Palladone XL - 16mg; Palladone XL - 24mg; Teva-hydromorphone

> <SALTS>
Hydromorphone hydrochloride; Hydromorphone sulfate

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