Mrv1572004221603332D          

 30 31  0  0  1  0            999 V2000
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 17  2  1  6  0  0  0
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 17 16  1  0  0  0  0
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 29 15  1  0  0  0  0
 17 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017118

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=CC=C(C=C1)\N=C(/[H])C1=CC=C(OC)C=C1)C(=O)OC[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+/t17-/m0/s1

> <INCHI_KEY>
FKZXVOQEYXOXAD-PECGGXDUSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.446

> <EXACT_MASS>
351.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45033339811516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methylbutyl (2E)-3-{4-[(E)-[(4-methoxyphenyl)methylidene]amino]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.920775137333334

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.625084735784735

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
107.967

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methylbutyl (2E)-3-{4-[(E)-[(4-methoxyphenyl)methylidene]amino]phenyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-2-Methylbutyl-4-methoxybenzyladine-4'-aminocyannate

> <CAS>
24140-30-5

$$$$