Mrv1652302241717042D          

 25 26  0  0  0  0            999 V2000
   -4.0364    0.4640    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2503   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9648   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.6812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000462

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.O[C@H]1CCCN[C@@H]1CC(=O)CN1C=NC2=CC(Br)=C(Cl)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15+;/m1./s1

> <INCHI_KEY>
SJUWEPZBTXEUMU-LIOBNPLQSA-N

> <FORMULA>
C16H18Br2ClN3O3

> <MOLECULAR_WEIGHT>
495.6

> <EXACT_MASS>
492.940345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.44307112390283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one hydrobromide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.7095168736666668

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.935518515936934

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.481944824501802

> <JCHEM_PKA_STRONGEST_BASIC>
9.284795756086915

> <JCHEM_POLAR_SURFACE_AREA>
82.0

> <JCHEM_REFRACTIVITY>
95.86679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4-one hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000462

> <NAME>
Halofuginone hydrobromide

> <DRUG_DRUGBANK_ID>
DB04866

> <DRUG_NAME>
Halofuginone

> <CAS_NUMBER>
64924-67-0

> <UNII>
PTC2969MV1

$$$$