60921
  -OEChem-10051719343D

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M  END
> <DATABASE_ID>
DB01347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DUEWVPTZCSAMNB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

> <INCHI_KEY>
DUEWVPTZCSAMNB-UHFFFAOYSA-N

> <FORMULA>
C25H22BrF3N4O4S

> <MOLECULAR_WEIGHT>
611.431

> <EXACT_MASS>
610.049723164

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9918690298031155

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20307385893674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboxamide

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
3.5284865497364146

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.631081341305046

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2656872765529887

> <JCHEM_PKA_STRONGEST_BASIC>
4.913676073685022

> <JCHEM_POLAR_SURFACE_AREA>
120.22

> <JCHEM_REFRACTIVITY>
137.14749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$