Mrv2304 09212320072D          

 30 32  0  0  0  0            999 V2000
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18391

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=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>
419.91

> <EXACT_MASS>
419.1288213

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002031424697347041

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50026781280984

> <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

> <JCHEM_LOGP>
6.608155640333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.644933096015045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691972242036752

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
116.32620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tirade

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18391

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenvalerate

> <SYNONYMS>
(.alpha.rs)-.alpha.-cyano-3-phenoxybenzyl (2rs)-2-(4-chlorophenyl)-3-methylbutyrate; (rs)-.alpha.-cyano-3-phenoxybenzyl (rs)-2-(4-chloro-phenyl)-3-methylbutyrate; Belmark; Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester; Cyano(3-phenoxyphenyl)methyl 4-chloro-.alpha.-(1-methylethyl)benzeneacetate; methyl (R)-4-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-((4-((pyridin-3- ylmethyl)amino)butyl)amino)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate; Phenvalerate; Pydrin; Pyridin; Sumicidin; Tirade

$$$$