BN4
  Mrv0541 02231217492D          

 29 30  0  0  0  0            999 V2000
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   -3.2946    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0090   -0.4662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8656    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8501   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04644

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
FCEMCUPAYRPTLS-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>
-0.9992134560833593

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50254140307261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.801111509

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.947053538350811

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282985176261296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834393155604564

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
111.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

$$$$