Mrv1902 03111922242D          

 34 39  0  0  0  0            999 V2000
   -2.6731   -1.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9274   -0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -2.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3233   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -1.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9274   -2.5377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4145   -2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9274   -3.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1774    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.5675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4912    0.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9065    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    0.9963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9065   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.2044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2790    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
 10 12  1  6  0  0  0
  6 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  6  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 28  1  1  0  0  0
 21 29  2  0  0  0  0
 23 30  1  6  0  0  0
 25 31  2  0  0  0  0
 25 32  1  0  0  0  0
 18 22  1  0  0  0  0
 20 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 27 31  1  0  0  0  0
 15 33  1  1  0  0  0
 28 34  1  0  0  0  0
  5 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06409

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1

> <INCHI_KEY>
GNJCUHZOSOYIEC-GAROZEBRSA-N

> <FORMULA>
C23H27NO9

> <MOLECULAR_WEIGHT>
461.4618

> <EXACT_MASS>
461.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09926450060078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-2.984808680547954

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.25139894662012

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.874722856398239

> <JCHEM_PKA_STRONGEST_BASIC>
9.121232172585028

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
112.40309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06409

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Morphine glucuronide

> <SYNONYMS>
M6G; Morphine 6-beta-D-glucopyranosiduronide; Morphine 6-glucuronide; Morphine glucuronide; Morphine-6-glucuronide

$$$$