11711595
  -OEChem-10051720553D

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   -2.5517   -0.7654   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2993   -4.7526   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

> <INCHI_KEY>
BDLLIPYDNFENMY-ZDUSSCGKSA-N

> <FORMULA>
C21H21F4NO4

> <MOLECULAR_WEIGHT>
427.3894

> <EXACT_MASS>
427.140670985

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988098144836715

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94015557351257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.704786343333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650786599213312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0762135048790675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8391810633543282

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
102.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$