Mrv0541 02231219362D          

 26 26  0  0  1  0            999 V2000
   21.0825  -12.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4321  -10.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0863  -11.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9800   -7.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7215  -11.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631  -10.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3125  -10.6246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9800  -10.1396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5675  -11.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6474  -10.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3925  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5279  -10.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9800   -9.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148  -10.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6944   -8.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1301  -10.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6944   -8.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5170  -11.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4089   -7.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4089   -6.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324  -10.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1235   -6.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1193  -11.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1235   -5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8379   -5.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3346  -11.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 14  2  0  0  0  0
 17  4  1  1  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00557

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
KFGOFTHODYBSGM-ZUNNJUQCSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986089923574297

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47577407067257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7937583486666662

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.510865849370214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14394549280606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263147797814226

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
99.99549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00557

> <NAME>
6-Keto-PGF1-alpha

> <UNII>
8URB805JJJ

$$$$