AAA
  Mrv0541 02241213212D          

 24 25  0  0  0  0            999 V2000
    1.3440    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7994   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.8226    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    1.6524    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07327

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC1=CC(C)=CC=C1C(C)=O)(C(N)=O)C1=C(Br)C=CC=C1Br

> <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>
InChIKey=FELUFXCUIYHAPB-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9989061831586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
437.95785306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Br2N2O2

> <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_MASS>
440.129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.009580206103998

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16131438345081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6677834036740737

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE

$$$$