963
  Mrv0541 02231215082D          

 20 21  0  0  0  0            999 V2000
    1.6500   -1.3654    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00963

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

> <INCHI_KEY>
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

> <FORMULA>
C15H12BrNO3

> <MOLECULAR_WEIGHT>
334.165

> <EXACT_MASS>
333.000055902

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99937145484358

> <JCHEM_AVERAGE_POLARIZABILITY>
29.931018046475444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.660173814

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.40587910205938

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.807133968444597

> <JCHEM_PKA_STRONGEST_BASIC>
1.5886730056386378

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
80.2643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00963

> <SECONDARY_ACCESSION_NUMBERS>
APRD00831

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Bromfenac

> <SYNONYMS>
[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid; 2-amino-3-(4-bromobenzoyl)benzeneacetic acid; Bromfenac; Bromfenaco; Bromfenacum

> <PRODUCTS>
Apo-bromfenac; Auro-bromfenac; Bromday; Bromfenac; Bromfenac 0.075%; Bromfenac Ophthalmic Solution; Bromfenac Ophthalmic Solution 0.09%; Bromfenac Ophthalmic Solution, 0.09%; Bromfenac Sodium; Bromsite 0.075%; Pred Phos - Brom; Pred Phos-Gati-Brom; Pred-Brom; Pred-Gati-Brom; Prolensa; Xibrom; Yellox

> <INTERNATIONAL_BRANDS>
Duract

> <SALTS>
Bromfenac sodium

$$$$