Mrv1718006291818202D          

 19 19  0  0  0  0            999 V2000
    2.0212   -0.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14173

> <DATABASE_NAME>
drugbank

> <SMILES>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

> <INCHI_KEY>
SOROIESOUPGGFO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O7

> <MOLECULAR_WEIGHT>
278.2194

> <EXACT_MASS>
278.086248822

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28959880786661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.785840897999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37226953230265

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575115579456622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0145888789064568

> <JCHEM_POLAR_SURFACE_AREA>
153.88000000000002

> <JCHEM_REFRACTIVITY>
56.016499999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazolidinyl urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14173

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Diazolidinylurea

> <SYNONYMS>
Diazolidinyl urea; N-(1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-N,N'-bis(hydroxymethyl)urea; N,N'-Bis(hydroxymethyl) urea

> <PRODUCTS>
Medi Fect Antiseptic Hand Wash; SpectraGenix Hand Sanitizer Antiseptic Hand Wash; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$