25210479
  -OEChem-10051721073D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.9734   -2.8798   -0.5670 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    2.7569    0.5008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -0.7277   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    1.9435    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -0.0060   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.2755   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.3720    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.2982    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.9340   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -0.3667   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.9287    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    1.3034   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    0.7581    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.2062   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -2.6957    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    1.9457   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    1.0124    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.3580   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -1.2909   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.0796    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.0722   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.6646    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.3173   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -1.2022   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -3.1927   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   -2.7008    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -3.3009    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    2.1065    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.6084   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.9146   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    1.9358    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.3066   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -1.6541    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    0.9143    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(C)=C1O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)

> <INCHI_KEY>
HHFKUQZPNITQLU-UHFFFAOYSA-N

> <FORMULA>
C15H13Br2NO3

> <MOLECULAR_WEIGHT>
415.077

> <EXACT_MASS>
412.926218581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6612917504039669

> <JCHEM_AVERAGE_POLARIZABILITY>
34.890020123569315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.0223480076666664

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.340987818733057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718227555085732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961785012793325

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
90.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$