Mrv1718011211713352D          

 34 39  0  0  0  0            999 V2000
   -0.1049   -0.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3099    0.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9298   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3402   -1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -1.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3148    1.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -3.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -3.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595   -0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
  1 12  1  1  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
  2 18  1  1  0  0  0
 19 17  2  0  0  0  0
 20 11  2  0  0  0  0
 21 14  1  0  0  0  0
  4 22  1  1  0  0  0
 15  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 16 11  1  0  0  0  0
 14 19  1  0  0  0  0
  7 23  1  6  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 34  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01861

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC4OC(OO)C(O)C(O)C4O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO9/c1-9-4-5-22(27)12-8-10-2-3-11(17-13(10)21(22,6-7-23-12)18(9)30-17)29-19-15(25)14(24)16(26)20(31-19)32-28/h2-3,12,14-16,18-20,23-28H,1,4-8H2/t12-,14?,15?,16?,18+,19?,20?,21+,22-/m1/s1

> <INCHI_KEY>
NURJQRRFAZQTKO-ZLGSNQKUSA-N

> <FORMULA>
C22H27NO9

> <MOLECULAR_WEIGHT>
449.456

> <EXACT_MASS>
449.168581453

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87588903337509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroperoxy-6-{[(1S,5R,13S,17S)-17-hydroxy-14-methylidene-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-3,4,5-triol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.28785245199999926

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.229661676980388

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.435629548371748

> <JCHEM_PKA_STRONGEST_BASIC>
9.576145096241163

> <JCHEM_POLAR_SURFACE_AREA>
150.1

> <JCHEM_REFRACTIVITY>
106.53479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroperoxy-6-{[(1S,5R,13S,17S)-17-hydroxy-14-methylidene-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-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01861

> <NAME>
Nornalmefene 3-O-glucuronide

$$$$