956
  Mrv1909 08081920112D          

 37 42  0  0  1  0            999 V2000
    2.1326   -0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.8461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1120   -1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8265   -0.8461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831   -1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.7381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9445   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -4.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -3.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9445   -5.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9445   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -5.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -3.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -5.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -5.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -4.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7 15  1  0  0  0  0
  7 24  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  7  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 36  1  1  0  0  0
 25 27  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 29 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  6  0  0  0
 30 28  1  0  0  0  0
 26 30  1  0  0  0  0
 30 34  1  6  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 15 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02728

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14+,16-,17-,18+,20-,21-,23?,24-/m0/s1

> <INCHI_KEY>
WBVBRJPPWYRNPU-LVWRTQSOSA-N

> <FORMULA>
C24H31NO9

> <MOLECULAR_WEIGHT>
477.51

> <EXACT_MASS>
477.199881582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66923614004063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-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-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.6328279774676697

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227986313284505

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9021569939956877

> <JCHEM_PKA_STRONGEST_BASIC>
9.330525398820527

> <JCHEM_POLAR_SURFACE_AREA>
138.15

> <JCHEM_REFRACTIVITY>
115.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02728

> <NAME>
6-β-hydrocodol glucuronide conjugate

$$$$