Mrv1909 05032119202D          

 43 48  0  0  1  0            999 V2000
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    2.2903    2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2160    0.3915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6117    3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0271   -0.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3504   -0.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2734   -2.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9636    0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    3.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    3.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4716    2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03369

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,14,16-18,20-21,23,28-30,33H,1,5-10H2,(H,31,32)/t14-,16+,17+,18-,20+,21+,23-,24+,25-/m1/s1

> <INCHI_KEY>
DSRNCSJRHACUJL-JXOQMJNJSA-N

> <FORMULA>
C25H29NO10

> <MOLECULAR_WEIGHT>
503.504

> <EXACT_MASS>
503.179146138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997431331842275

> <JCHEM_AVERAGE_POLARIZABILITY>
49.20826766136185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.0596745655759463

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197751404834486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6801656337344246

> <JCHEM_PKA_STRONGEST_BASIC>
8.373710391902778

> <JCHEM_POLAR_SURFACE_AREA>
166.22

> <JCHEM_REFRACTIVITY>
120.73399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-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>
DBMET03369

> <NAME>
Naloxone 3-Glucuronide

> <UNII>
86O922U8J0

$$$$