Mrv1652306031607172D          

 17 18  0  0  0  0            999 V2000
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    7.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    7.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    6.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    6.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    5.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    5.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  4  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043800

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN1N=CC=C1NC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O/c1-2-16-11(8-9-13-16)15-12(17)14-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,14,15,17)

> <INCHI_KEY>
VXCPRNLPDPYSLT-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O

> <MOLECULAR_WEIGHT>
230.271

> <EXACT_MASS>
230.116761087

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.438148177097435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-ethyl-1H-pyrazol-5-yl)-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.6076797385930064

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.658692117984063

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000036986

> <JCHEM_POLAR_SURFACE_AREA>
62.44

> <JCHEM_REFRACTIVITY>
79.7132

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-ethylpyrazol-3-yl)-N'-phenylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azoluron

> <CAS>
4058-90-6

$$$$