5282176
  -OEChem-10061700223D

 46 46  0     1  0  0  0  0  0999 V2000
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   -3.5610    1.9675   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    0.1159   -0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492   -0.7855   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    0.4962   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -1.5063    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -1.0677    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    0.2226   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.1544   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.9456    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4464   -2.2230   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.9633   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    1.1099   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -3.5912   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.7090    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    0.6189    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.9707   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    0.9434   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    0.0079    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.6463    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -0.6155   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -1.3744   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    0.9308   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8011   -1.1788    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329   -2.5916    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0676   -1.5117   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -1.0587   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    0.4140    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -2.3126    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -1.9123    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.6232   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -3.9608   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -3.5476   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -4.3126    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.1380    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290    2.6794    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    1.4802   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.4349   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6482   -0.1245    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0280    0.1371    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 40  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZYPGADGCNXOUJP-CXVPHVKISA-N/SDF?record_type=3d

> <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

$$$$