939
  Mrv0541 02231215072D          

 19 20  0  0  0  0            999 V2000
    1.6500   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00939

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

> <INCHI_KEY>
SBDNJUWAMKYJOX-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO2

> <MOLECULAR_WEIGHT>
296.149

> <EXACT_MASS>
295.016684015

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993881229823232

> <JCHEM_AVERAGE_POLARIZABILITY>
28.439593770242794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
6.092265241333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052354040679607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7869300035975573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627560497331871

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
76.45120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00939

> <SECONDARY_ACCESSION_NUMBERS>
APRD01090

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Meclofenamic acid

> <SYNONYMS>
Acide méclofénamique; ácido meclofenámico; Acidum meclofenamicum; Meclofenamate; Meclofenamic acid; N-(2,6-dichloro-3-methylphenyl)anthranilic acid; N-(2,6-dichloro-m-tolyl)anthranilic acid; N-(3-methyl-2,6-dichlorophenyl)anthranilic acid

> <PRODUCTS>
Meclofenamate Sodium

> <INTERNATIONAL_BRANDS>
Ethos; Eucome; Meclomen

> <SALTS>
Meclofenamate sodium

$$$$