446106
  -OEChem-02102015453D

 39 40  0     1  0  0  0  0  0999 V2000
    2.2187    2.2319    2.1979 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7001   -1.9873 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.7459   -2.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -2.7347    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.2743   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    2.2455   -1.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.7299   -0.1955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5679    0.0293    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.1906    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.9838    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    1.3630    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.6833    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    1.2203   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.7706    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -0.8775   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.6636    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    0.6699    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -2.3867    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.2724    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.3756   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    3.1090    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.8006    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -3.4647   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    1.5970    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -1.2517   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.1920   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -1.4282    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    0.9053    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.7070    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -2.2112   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    3.7340    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    3.4759   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    3.2333    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -1.1886    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    2.6370   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    2.6582   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.0967   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -3.7924    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -4.3146   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=C(N[C@H](C(N)=O)C2=C(Br)C=CC=C2Br)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

> <INCHI_KEY>
FELUFXCUIYHAPB-INIZCTEOSA-N

> <FORMULA>
C17H16Br2N2O2

> <MOLECULAR_WEIGHT>
440.129

> <EXACT_MASS>
437.95785306

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.657266495472545e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.098175597118825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.3120682016666665

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.379539264783391

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175582897821476

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6677834036740736

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
99.20610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$