Mrv1652306031607282D          

 34 37  0  0  0  0            999 V2000
  -10.4151   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8427   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -1.8243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    0.6507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5572   -0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
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 13  5  2  0  0  0  0
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 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 14  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043955

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC(=O)NC1=CC=C(CO\N=C(/C2CC2)C2=CC=C(Cl)C=C2)C=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+

> <INCHI_KEY>
PCKNFPQPGUWFHO-UQRQXUALSA-N

> <FORMULA>
C25H20ClF2N3O3

> <MOLECULAR_WEIGHT>
483.9

> <EXACT_MASS>
483.1161255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.450632454323824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-({[(E)-[(4-chlorophenyl)(cyclopropyl)methylidene]amino]oxy}methyl)phenyl]-3-[(2,6-difluorophenyl)(hydroxy)methylidene]urea

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.426500114333333

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.756740035798

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.873835504321383

> <JCHEM_PKA_STRONGEST_BASIC>
2.550814987367989

> <JCHEM_POLAR_SURFACE_AREA>
83.28000000000002

> <JCHEM_REFRACTIVITY>
126.11199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({[(E)-[(4-chlorophenyl)(cyclopropyl)methylidene]amino]oxy}methyl)phenyl]-3-[(2,6-difluorophenyl)(hydroxy)methylidene]urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flucycloxuron

> <CAS>
113036-88-7

$$$$