401
  Mrv0541 02241213102D          

 31 32  0  0  0  0            999 V2000
   -1.1637    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.9752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.9748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -4.4498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -4.4498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    3.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4 31  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07070

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

$$$$