Mrv1652302241717062D          

 30 31  0  0  0  0            999 V2000
   -3.2208    1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    2.1118    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.4604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    2.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2166    0.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7915    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -0.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 14  1  0  0  0  0
  2  6  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 15 17  2  0  0  0  0
  3  8  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
  7  4  2  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  7 12  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 26 25  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  1  5  1  0  0  0  0
 27 28  1  0  0  0  0
  9 13  2  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002197

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17BrClN3O3.C3H6O3/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;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m1./s1

> <INCHI_KEY>
GATQERNJKZPJNX-LIOBNPLQSA-N

> <FORMULA>
C19H23BrClN3O6

> <MOLECULAR_WEIGHT>
504.76

> <EXACT_MASS>
503.045876

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46785712130603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
95.8668

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <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; lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002197

> <NAME>
Halofuginone lactate

> <DRUG_DRUGBANK_ID>
DB04866

> <DRUG_NAME>
Halofuginone

> <CAS_NUMBER>
82186-71-8

> <UNII>
6ZO4HT041C

$$$$