380
  Mrv0541 02231214382D          

 19 20  0  0  1  0            999 V2000
    5.2224    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00380

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/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)/t7-/m0/s1

> <INCHI_KEY>
BMKDZUISNHGIBY-ZETCQYMHSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.787489106205213e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.121810754804415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.6526549413333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00380

> <SECONDARY_ACCESSION_NUMBERS>
APRD00090; DB02444

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Dexrazoxane

> <SYNONYMS>
(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione; (+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane; 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione; Dexrazoxan; Dexrazoxane; Dexrazoxano; Dexrazoxanum; Dextrorazoxane

> <PRODUCTS>
Cardioxane; Dexrazoxane; Dexrazoxane Hydrochloride; Dexrazoxane for Injection; Savene; Totect; Zinecard

> <INTERNATIONAL_BRANDS>
Ao Nuo Xian; Cardioxane

> <SALTS>
Dexrazoxane hydrochloride

$$$$