Mrv0541 02241207492D          

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   -4.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0086    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9930   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -1.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1346    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9930    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027652

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CNC(=O)\C=C\C=C\CC\C=C\C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+

> <INCHI_KEY>
BPSWISYORIWKCT-FCGWLDPVSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.090829706849604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.363925032333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.325009000813267

> <JCHEM_PKA_STRONGEST_BASIC>
2.2456139850615653

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
99.1291

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Retrofractamide A

> <CAS>
94079-67-1

$$$$