60726
  -OEChem-10051719263D

 32 33  0     0  0  0  0  0  0999 V2000
    5.5369    2.3949   -0.6544 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.4390    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    2.4765    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    2.3047   -0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    0.0629    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.4664   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.3384   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.5856    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.3362    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.1038   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.4871    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.9796   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.5669    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -1.8605   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.5018   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -0.7527    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    1.7889    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.3848   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.1303    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    1.1988   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    0.2786    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.0886    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -1.0184   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -2.5699   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -2.3563   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.7149    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.0275    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    0.6841   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -1.5770    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    2.2126   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -0.0284    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    3.4176    0.4583 H   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
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZBPLOVFIXSTCRZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$