Mrv1909 04232020082D          

 29 31  0  0  0  0            999 V2000
   -2.5006   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01720

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(\C(=C/C1=CC=C(OC2=CC=CC=C2Br)C=C1)C(O)=O)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-

> <INCHI_KEY>
WLPJLQNKCJWAFL-RGEXLXHISA-N

> <FORMULA>
C22H16BrNO4

> <MOLECULAR_WEIGHT>
438.271

> <EXACT_MASS>
437.026270652

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998873500382898

> <JCHEM_AVERAGE_POLARIZABILITY>
40.218832926298546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.922308517333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.656826169034035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0526289732180665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7178399935198714

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
110.66270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01720

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-2-(Benzoylamino)-3-[4-(2-bromophenoxy)phenyl]acrylic acid

> <SYNONYMS>
(2Z)-2-(benzoylamino)-3-[4-(2-bromophenoxy)phenyl]-2-propenoic acid

$$$$