945
  Mrv0541 02231215072D          

 13 13  0  0  0  0            999 V2000
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00945

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.095252032618916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)benzoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
44.4466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00945

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetylsalicylic acid

> <SYNONYMS>
2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoic acid; Acetylsalicylate; Acide acétylsalicylique; ácido acetilsalicílico; Acidum acetylsalicylicum; ASA; Aspirin; Azetylsalizylsäure; o-acetoxybenzoic acid; O-acetylsalicylic acid; o-carboxyphenyl acetate; Polopiryna

> <BRANDS>
Acenterine; Acetophen; Adiro; Aspergum; Aspirin; Aspro; Bayer Aspirin; Easprin; Ecotrin; Entrophen; Nu-seals; Rhodine; Solprin; Solprin acid; St. Joseph Aspirin for Adults; Tasprin

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