Mrv0541 05031419352D          

 34 36  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  1  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 21 30  1  6  0  0  0
 30 22  1  0  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
 21 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03605

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(N(CC1=CC(=CC=C1)C(F)(F)F)C(=O)C1=C(Cl)C=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1

> <INCHI_KEY>
LAJJKGIZTCCOHY-NRFANRHFSA-N

> <FORMULA>
C24H18Cl2F3NO3

> <MOLECULAR_WEIGHT>
496.306

> <EXACT_MASS>
495.061583476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996085734292043

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21246858028769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.784723111666668

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5928209525248485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.048713129708094

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
120.32319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03605

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid

$$$$