548
  Mrv0541 02231214462D          

 13 12  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00548

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9891297011167408

> <JCHEM_AVERAGE_POLARIZABILITY>
20.504953678260282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonanedioic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8243603576666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9803358868575005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147810514884144

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.542

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00548

> <SECONDARY_ACCESSION_NUMBERS>
APRD00812; EXPT00598

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azelaic acid

> <SYNONYMS>
1,7-dicarboxyheptane; 1,7-Heptanedicarboxylic acid; 1,9-nonanedioic acid; Acide azélaïque; Ácido azelaico; Acidum acelaicum; Acidum azelaicum; Anchoic acid; Azelaic acid; Azelainsäure; Lepargylic acid; n-nonanedioic acid; Nonandisäure; Nonanedioic acid

> <PRODUCTS>
2% Salicylic Acid FACIAL CLEANSER; AnubisMed; Azelaic Acid; Azelaic Acid 15% / Niacinamide 4%; Azelaic Acid Gel; Azelex; ELCURE AC-LEX Serum; Finacea; Finacea Foam; NicAzel; Tri-Zel; Vp-zel

> <INTERNATIONAL_BRANDS>
Acne-Derm; Acnean; Acnederm; Acnesafe; Aknoren; Ami; Arbonid; Finevin; Skinoren; Zumilin

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