Mrv1652312081619462D          

 23 26  0  0  1  0            999 V2000
   -0.9168   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6211    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3836    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1090   -1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7093   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  2  1  1  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 18 21  1  1  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001249

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4.ClH/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;/h2-3,12,15,19,21H,4-8H2,1H3;1H/t12-,15+,16+,17-;/m1./s1

> <INCHI_KEY>
BCGJBQBWUGVESK-KCTCKCTRSA-N

> <FORMULA>
C17H20ClNO4

> <MOLECULAR_WEIGHT>
337.8

> <EXACT_MASS>
337.1080858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.740381149377534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-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>
1.26

> <JCHEM_LOGP>
0.7848732608111898

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580881390532582

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071579552801392

> <JCHEM_PKA_STRONGEST_BASIC>
8.209824662176679

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
79.55950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001249

> <NAME>
Oxymorphone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01192

> <DRUG_NAME>
Oxymorphone

> <CAS_NUMBER>
357-07-3

> <UNII>
5Y2EI94NBC

$$$$