Mrv1652307282022252D 32 34 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0.6336 4.0145 0.0000 C 0 0 1 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 -2.2539 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 4.0145 0.0000 H 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 24 25 1 1 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 23 30 1 1 0 0 0 30 25 1 0 0 0 0 23 31 1 1 0 0 0 24 32 1 1 0 0 0 M END > <DATABASE_ID> CDB006293 > <DATABASE_NAME> CDB > <SMILES> [H][C@](OC(=O)[C@@]([H])(C(C)C)C1=CC=C(Cl)C=C1)(C#N)C1=CC(OC2=CC=CC=C2)=CC=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/t23-,24-/m0/s1 > <INCHI_KEY> NYPJDWWKZLNGGM-ZEQRLZLVSA-N > <FORMULA> C25H22ClNO3 > <MOLECULAR_WEIGHT> 419.91 > <EXACT_MASS> 419.1288213 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 43.10553854429908 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (R)-cyano(3-phenoxyphenyl)methyl (2S)-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> (R)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB006293 > <GENERIC_NAME> beta-Fenvalerate $$$$