BN5
  Mrv0541 02231217492D          

 29 30  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB04645

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
NJJIFGCFUDDBSP-UHFFFAOYSA-N

> <FORMULA>
C20H20Cl2N2O5

> <MOLECULAR_WEIGHT>
439.289

> <EXACT_MASS>
438.074927174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996256764478362

> <JCHEM_AVERAGE_POLARIZABILITY>
44.25832813587142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.7322587846666675

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.934587330038555

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.186925570202704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84360103638358

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
111.08809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

$$$$