Mrv1572004221606552D          

 26 26  0  0  0  0            999 V2000
   -2.1298    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    7.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    8.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    8.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    8.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    7.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    9.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    9.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    9.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    9.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    9.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020674

> <DATABASE_NAME>
chemdb

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

> <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+

> <INCHI_KEY>
ZYPGADGCNXOUJP-YLVBRBDGSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.454718955274075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E,4E,6E)-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>
pecilocin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Variotin

> <CAS>
19504-77-9

$$$$