Mrv1909 11232023292D          

 31 32  0  0  0  0            999 V2000
   -4.1331    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    1.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -0.4616    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2807   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9934   -0.0490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.4340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8644   -1.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.0216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3215    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    1.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -0.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 10  2  0  0  0  0
 18 19  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  4  12   1  16  -1  20   1  22  -1
M  END
> <DATABASE_ID>
DB11434

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=NC(O)=N1.[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-1.6969988350722263e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
26.752229873035844

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.654203212060754

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.770318569285239

> <JCHEM_PKA_STRONGEST_BASIC>
-5.135540239847852

> <JCHEM_POLAR_SURFACE_AREA>
127.41

> <JCHEM_REFRACTIVITY>
78.69380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dinitrocarbanilide; 4,6-dimethylpyrimidin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11434

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Nicarbazin

> <SYNONYMS>
Nicarbazin

$$$$