BLZ
  Mrv0541 02241213272D          

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M  END
> <DATABASE_ID>
DB07471

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1

> <INCHI_KEY>
UHCHLTQBLNUYRT-GFCCVEGCSA-N

> <FORMULA>
C22H20ClN3O4S

> <MOLECULAR_WEIGHT>
457.93

> <EXACT_MASS>
457.08630454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03486748075820892

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74533759634129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.342735173666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.937162722179277

> <JCHEM_PKA_STRONGEST_BASIC>
5.557835109910096

> <JCHEM_POLAR_SURFACE_AREA>
88.60000000000001

> <JCHEM_REFRACTIVITY>
128.31609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE

$$$$