Mrv0541 02241208282D          

 23 23  0  0  0  0            999 V2000
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   -4.0337   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -3.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9887    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027700

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC\C=C\CCCC(O)CC(=O)NC1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7+

> <INCHI_KEY>
GFSFGXWHLLUVRK-BQYQJAHWSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10274766418165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.9157146236666662

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.230350297973967

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.404655085585077

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6593807722021459

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
90.72800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-3-hydroxy-N-(2-oxooxolan-3-yl)tetradec-7-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Small bacteriocin

> <CAS>
172617-17-3

$$$$