Mrv2304 07112317452D          

 32 33  0  0  0  0            999 V2000
    3.9296   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.5111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.7745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003299

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.Br.NC1=CC=CC=C1NC(=O)C1=CC=C(CNC2=NC=CC(=N2)C2=CC=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O.2BrH/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18;;/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29);2*1H

> <INCHI_KEY>
ACPWZKZFDFBALX-UHFFFAOYSA-N

> <FORMULA>
C23H22Br2N6O

> <MOLECULAR_WEIGHT>
558.278

> <EXACT_MASS>
556.022185

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.000746286738543

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56152859074127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide dihydrobromide

> <JCHEM_LOGP>
3.0041348350000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.842673823289088

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.531065891683909

> <JCHEM_PKA_STRONGEST_BASIC>
4.372973930912772

> <JCHEM_POLAR_SURFACE_AREA>
105.82

> <JCHEM_REFRACTIVITY>
120.31589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
mocetinostat dihydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003299

> <NAME>
Mocetinostat Dihydrobromide

> <DRUG_DRUGBANK_ID>
DB11830

> <DRUG_NAME>
Mocetinostat

> <CAS_NUMBER>
944537-89-7

> <UNII>
4V9P667Y2G

$$$$