Mrv1909 12102020462D          

 14 14  0  0  0  0            999 V2000
    1.4226    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16000

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(OCC(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)

> <INCHI_KEY>
RLISWLLILOTWGG-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998143349834029

> <JCHEM_AVERAGE_POLARIZABILITY>
18.278096618487844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carbamoylphenoxy)acetic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.14419815299999997

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.687899894010368

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269294237039767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9397051103666652

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
47.684200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salicylamide O-acetic acid

> <SYNONYMS>
2-Carbamoylphenoxyacetic acid; Salamidacetic acid; Salicylamide-2-acetic acid

$$$$