Mrv0541 09071315102D          

 28 30  0  0  0  0            999 V2000
   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
   13.5998   -7.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4564   -7.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4564   -6.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1709   -7.7449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1709   -6.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1709   -5.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419   -7.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419   -6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   -8.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854   -4.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4564   -4.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854   -6.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 22 16  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>
DBMET01261

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BFGOTVVWSNGSME-FVNSOWSRSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.3567

> <EXACT_MASS>
392.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982949512703392

> <JCHEM_AVERAGE_POLARIZABILITY>
38.323143656930554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[6-(1-carboxyethyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.892098263333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.243915943271989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.349226362441267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826763239082

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
92.383

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01261

> <NAME>
O-Desmethylnaproxen O-glucuronide

$$$$