Mrv0541 11231310442D          

 29 31  0  0  0  0            999 V2000
    1.4288   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723   -2.8872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -2.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2867   -1.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  1  0  0  0
 19 27  1  6  0  0  0
 21 28  1  6  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00160

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=C(C=CC2=C1)[C@H](C)C(=O)OC1O[C@@H]([C@@H](C)[C@H](C)[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-13(2)20(21(24)25)28-23(14(12)3)29-22(26)15(4)16-6-7-18-11-19(27-5)9-8-17(18)10-16/h6-15,20,23H,1-5H3,(H,24,25)/t12-,13-,14+,15-,20-,23?/m0/s1

> <INCHI_KEY>
JPEWXHCASWOSRA-LQLJUYLHSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.4648

> <EXACT_MASS>
400.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991082733844234

> <JCHEM_AVERAGE_POLARIZABILITY>
42.993287355850164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy}-3,4,5-trimethyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.853502236333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.950619185390163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.274079373758356

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
106.9226

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00160

> <NAME>
Naproxen O-glucuronide

$$$$