5283202
  -OEChem-10261720023D

 55 55  0     1  0  0  0  0  0999 V2000
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    4.0315   -1.1479    0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.9021   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.8579    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0180   -1.8401    0.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2841   -3.4055   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.9179    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -2.5192   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.1913    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.2736   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.9930    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.3773   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    1.8144    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    2.0674   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.7905    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    2.1447    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.7116   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.1829    2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    1.6587   -2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.8960   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.3465   -1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    1.5372   -2.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.5118    4.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -2.8907    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1277   -4.3955   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3263   -1.4805    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -2.9915   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -1.5606   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -0.6643    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -3.2265    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -1.7813    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    1.4224    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.4203    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8076    2.6125   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    1.8273    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.7576    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    3.1725    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    2.1079    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    3.7408   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    2.7449   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.1531    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    1.2312    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -0.5610   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    1.8926   -3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.0566   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
VBQNSZQZRAGRIX-QNEBEIHSSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.132486180103484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5(6)epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$