Mrv1652306231722422D          

 21 21  0  0  1  0            999 V2000
    4.6652   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -5.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2376   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521   -5.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8099   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244   -4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244   -3.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389   -5.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9926   -4.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321   -6.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3251   -5.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120   -6.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -5.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13459

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1

> <INCHI_KEY>
ZYPGADGCNXOUJP-CXVPHVKISA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93666222277183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.397183220333334

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.092686763973152

> <JCHEM_PKA_STRONGEST_BASIC>
-1.442208138809054

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
86.98369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
supral

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pecilocin

> <SYNONYMS>
Pecilocin

$$$$