Mrv1652307282022252D          

 30 32  0  0  0  0            999 V2000
    1.8711    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    6.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  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
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  3  0  0  0  0
 28 25  2  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1037

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

> <INCHI_KEY>
NYPJDWWKZLNGGM-UHFFFAOYSA-N

> <FORMULA>
C25H22ClNO3

> <MOLECULAR_WEIGHT>
419.9

> <EXACT_MASS>
419.128821282

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10442046461737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.608155640333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617871349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919722420367846

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
116.32619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tirade

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1037

> <NAME>
Fenvalerate

> <CAS>
51630-58-1

> <SYNONYMS>
a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate; Agrofen; alpha-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)isovalerate; Aqmatrine; Asana; Belmark; Cyano(3-phenoxyphenyl)methyl 4-chloro-a-(1-methylethyl)benzeneacetate, 9CI; Ectrin; Esfenvalerate; Evercide 2362; Fenaxin; Fenkem; Fenkill; Fenoxin; Fenval; Fenvaleric acid; Phenoxin; Phenvalerate; Pydrin; Sumicidin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$