Mrv0541 02241218072D          

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   -0.0804   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024425

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C(NC(C)=O)C(=O)OC(\C=C\C=C/C=C/C(O)=O)C1(C)CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+

> <INCHI_KEY>
HGSOUJPIFSDBKJ-OUYMFVGOSA-N

> <FORMULA>
C23H27NO6

> <MOLECULAR_WEIGHT>
413.4636

> <EXACT_MASS>
413.183837601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08390870570392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z,6E)-8-[(2-acetamido-3-phenylbutanoyl)oxy]-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.800758441

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.543434523109024

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150560712812296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1869247625578923

> <JCHEM_POLAR_SURFACE_AREA>
105.23

> <JCHEM_REFRACTIVITY>
113.96939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E)-8-[(2-acetamido-3-phenylbutanoyl)oxy]-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
AK toxin I

> <CAS>
85146-09-4

$$$$