Mrv0541 02241205452D          

 27 28  0  0  0  0            999 V2000
    0.3321   -7.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -6.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -6.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -7.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -4.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -4.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -5.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -6.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -5.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -6.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -4.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -4.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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  1  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3625

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1(NC(=O)NCNC(=O)NC2(CO)NC(=O)NC2=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N8O8/c20-1-10(4(22)14-8(26)18-10)16-6(24)12-3-13-7(25)17-11(2-21)5(23)15-9(27)19-11/h20-21H,1-3H2,(H2,12,16,24)(H2,13,17,25)(H2,14,18,22,26)(H2,15,19,23,27)

> <INCHI_KEY>
GAZOQRUEIUBTNF-UHFFFAOYSA-N

> <FORMULA>
C11H16N8O8

> <MOLECULAR_WEIGHT>
388.2935

> <EXACT_MASS>
388.109109528

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.239116765366575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-4.788955356333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.915975890440257

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.546263850691988

> <JCHEM_POLAR_SURFACE_AREA>
239.11999999999998

> <JCHEM_REFRACTIVITY>
79.4421

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3625

> <NAME>
Imidazolidinyl urea

> <CAS>
39236-46-9

> <SYNONYMS>
Germall 115; Imidurea

> <TYPES>
Organic Compound; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

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