Mrv0541 08291403412D          

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   -1.0406   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    7.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    6.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    6.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4834    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2639    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0339    0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5988    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
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 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4504

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3

> <INCHI_KEY>
PCCSBWNGDMYFCW-UHFFFAOYSA-N

> <FORMULA>
C22H18N2O4

> <MOLECULAR_WEIGHT>
374.3893

> <EXACT_MASS>
374.126657074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60715291900479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.250625688333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257103833649687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690259035768601

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
104.0889

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famoxadone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4504

> <NAME>
Famoxadone

> <CAS>
131807-57-3

> <SYNONYMS>
(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione, 3-Anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Lachrymator; Synthetic Compound; Fungicide

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