Mrv1572001261617222D          

 31 32  0  0  0  0            999 V2000
   -0.5196    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
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 15 13  1  0  0  0  0
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 18 13  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  2  0  0  0  0
 26 23  1  0  0  0  0
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 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017439

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C)=NC(O)=N1.O=C(NC1=CC=C(C=C1)N(=O)=O)NC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)

> <INCHI_KEY>
UKHWDRMMMYWSFL-UHFFFAOYSA-N

> <FORMULA>
C19H18N6O6

> <MOLECULAR_WEIGHT>
426.389

> <EXACT_MASS>
426.128782324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
28.241230057716525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(4-nitrophenyl)urea; 4,6-dimethylpyrimidin-2-ol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.998623539666666

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270482810254169

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.991420207864083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.945174413033081

> <JCHEM_POLAR_SURFACE_AREA>
132.76999999999998

> <JCHEM_REFRACTIVITY>
80.70219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethylpyrimidin-2-ol; urea, N,N'-bis(4-nitrophenyl)-

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nicarbazin

> <CAS>
330-95-0

> <SYNONYMS>
1,3-bis(4-nitrophenyl)urea; 4,6-dimethyl-1,2-dihydropyrimidin-2-one

$$$$