Mrv0541 04251301012D          

 22 24  0  0  1  0            999 V2000
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    0.9123   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -4.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -2.9942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3071   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  2 15  1  0  0  0  0
 15 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3836

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=N[C@](C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1

> <INCHI_KEY>
LMVPQMGRYSRMIW-KRWDZBQOSA-N

> <FORMULA>
C17H17N3OS

> <MOLECULAR_WEIGHT>
311.401

> <EXACT_MASS>
311.109232871

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19376875863514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-methyl-2-(methylsulfanyl)-4-phenyl-1-(phenylamino)-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.741305591333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.338636346010034

> <JCHEM_PKA_STRONGEST_BASIC>
0.9812010668925182

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
91.09760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenamidone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3836

> <NAME>
Fenamidone

> <CAS>
161326-34-7

> <SYNONYMS>
(5S)-3,5-Dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-4H-imidazol-4-one; (5S)-3-Anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-one; (5S)-3-Anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one; (5S)-5-Methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one; (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; (S)-1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one; (S)-4-Methyl-2-(methylthio)-4-phenyl-1-(phenylamino)-1H-imidazol-5(4H)-one

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

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