Mrv1652302241718322D          

 26 29  0  0  1  0            999 V2000
   -0.9001   -2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6378    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3670    0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0923   -1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7260   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.0000    0.0000 O   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
 18 17  1  6  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
 10 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002251

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3.H2O4S/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;1-5(2,3)4/h2,4,10-11,16,19H,3,5-8H2,1H3;(H2,1,2,3,4)/t10-,11+,16-,17-;/m0./s1

> <INCHI_KEY>
JBBINZRUTLUBFR-NRGUFEMZSA-N

> <FORMULA>
C17H21NO7S

> <MOLECULAR_WEIGHT>
383.42

> <EXACT_MASS>
383.103873194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
29.973216621621873

> <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; sulfuric acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6227496759763829

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.00207891919619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.107628114706355

> <JCHEM_PKA_STRONGEST_BASIC>
8.586674910406932

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
78.2624

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_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; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002251

> <NAME>
Hydromorphone sulfate

> <DRUG_DRUGBANK_ID>
DB00327

> <DRUG_NAME>
Hydromorphone

> <CAS_NUMBER>
25333-57-7

> <UNII>
75Y990NH3Z

$$$$