5280363
  -OEChem-10051722533D

 59 59  0     1  0  0  0  0  0999 V2000
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   -4.2614    2.2320   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    4.4487   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.7116   -2.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -1.3725   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.4871    0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2198    1.0027    0.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5568   -0.8768    0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5163    1.0722   -0.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3281   -0.1864   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.7495    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.5327   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.1758    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    2.5646   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    3.0958   -1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1871   -3.1028    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    3.0979   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.7160    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.8440    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.7288    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -3.7378   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    0.3406    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -3.4930   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.4105    2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -2.0881   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.0512   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.5905    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.9625    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3391   -0.8449   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4916   -0.1619    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.3470    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.0412   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -0.6649    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    2.2256   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -2.4809    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    3.0642    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    2.5285   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -4.1001    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    3.8080    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    3.4859   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0293   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.3070    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -3.0291    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.7969    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.3805    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    2.1731    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    4.4451   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -3.5800   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -4.7913   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.1134    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.3106    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7006   -0.5916    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.8071   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-YNNPMVKQSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.855742182967404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
100.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glandin

> <JCHEM_VEBER_RULE>
0

$$$$