Mrv1652312081619462D          

 20 20  0  0  1  0            999 V2000
   -1.0153   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.2171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4136   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    2.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  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  2  0  0  0  0
  6  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
  4 11  1  0  0  0  0
  2 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001028

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1

> <INCHI_KEY>
BIFMNMPSIYHKDN-FJXQXJEOSA-N

> <FORMULA>
C11H17ClN4O4

> <MOLECULAR_WEIGHT>
304.73

> <EXACT_MASS>
304.0938327

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.505709186794277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione hydrochloride

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.6526549413333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.800852830473877

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.198792823740805

> <JCHEM_PKA_STRONGEST_BASIC>
3.195816950138521

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
64.2532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexrazoxane hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001028

> <NAME>
Dexrazoxane hydrochloride

> <DRUG_DRUGBANK_ID>
DB00380

> <DRUG_NAME>
Dexrazoxane

> <CAS_NUMBER>
149003-01-0

> <UNII>
5346058Q7S

$$$$