Mrv1652307282022222D          

 21 22  0  0  0  0            999 V2000
   -2.5159    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -0.3304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.9796    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3866

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)

> <INCHI_KEY>
ONUFESLQCSAYKA-UHFFFAOYSA-N

> <FORMULA>
C13H13Cl2N3O3

> <MOLECULAR_WEIGHT>
330.167

> <EXACT_MASS>
329.033396711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.405226628718655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2916252163333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.936222785374266

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.713637870689327

> <JCHEM_PKA_STRONGEST_BASIC>
-5.918818990286171

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
77.63669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iprodione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3866

> <NAME>
Iprodione

> <CAS>
36734-19-7

> <SYNONYMS>
'rovral' HN; 1-Isopropyl carbamoyl-3-(3,5-dichlorophenyl)-hydantoin; 1-Isopropylcarbamoyl-3-(3,5-dichlorophenyl)hydantoin; 3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantion; 3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin; 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide, 9CI; Anfor; Cda roval; Glycophen; Glycophen anphor; Glycophene; Ipcdph; Iprodial; Iprodine; Kidan; Promidione; Roval dust; Roval flo; Roval green; Roval WP; Rovral; Rovral 50WP; Rovral flo; Rovral PM; Rovrol; Turbair roval; Verisan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Food Toxin; Metabolite; Synthetic Compound; Fungicide

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