Mrv1909 08212016562D          

 23 23  0  0  0  0            999 V2000
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15779

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(Br)C(C)=C1NC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
MHPZZZZLAQGTHT-UHFFFAOYSA-N

> <FORMULA>
C15H19BrN2O5

> <MOLECULAR_WEIGHT>
387.23

> <EXACT_MASS>
386.047735

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1272288913100317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26960297162222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(3-bromo-2,4,6-trimethylphenyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.41752699827586326

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.696486114611455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8081536413870696

> <JCHEM_PKA_STRONGEST_BASIC>
2.142833492130574

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000003

> <JCHEM_REFRACTIVITY>
89.26559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15779

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Mebrofenin

> <SYNONYMS>
Mebrofenin; Mebrofenine; Mebrofenino; Mebrofeninum

> <PRODUCTS>
Choletec; Kit for the Preparation of Technetium Tc 99m Mebrofenin; Mebrofenin

$$$$