Mrv0541 09071315072D          

 28 30  0  0  0  0            999 V2000
   13.5998   -7.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156   -6.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011   -7.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   -7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -5.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288   -7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4721   -6.4322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5010   -7.2567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7436   -6.0450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8013   -7.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8302   -8.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0441   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1717   -5.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2295   -7.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7148   -5.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1306   -8.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5587   -8.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0729   -7.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 22  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01260

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8?,13-,14-,15+,16-,19?/m0/s1

> <INCHI_KEY>
WKYUVCYFVJKWHF-FVNSOWSRSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.3567

> <EXACT_MASS>
392.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0013867832144738

> <JCHEM_AVERAGE_POLARIZABILITY>
38.412498754496156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.892098263333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781124352314471

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4357067539374313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898800056984

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
92.6698

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01260

> <NAME>
O-Desmethylnaproxen acyl glucuronide

$$$$