Mrv1909 02102020452D          

 23 24  0  0  0  0            999 V2000
   -0.4703   -0.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2004   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -0.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -1.7553    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.6043    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  1  6  1  1  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 21  2  0  0  0  0
 20  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 19 20  1  0  0  0  0
 15  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07327

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-95845

$$$$