Mrv0541 02231219182D          

 26 26  0  0  1  0            999 V2000
   18.3599  -10.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7094   -8.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3637   -9.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -5.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -9.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405   -8.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899   -8.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2574   -8.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8449   -9.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9247   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6699   -9.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053   -8.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1922   -9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4075   -8.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944   -9.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9717   -6.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6863   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3968   -9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4008   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121   -9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1152   -3.3629    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
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  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 16  2  0  0  0  0
 14 15  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 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00543

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/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/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
VKPWUQVGTPVEMU-QVPQFPIISA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986089946678307

> <JCHEM_AVERAGE_POLARIZABILITY>
41.408462628964074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2050968366666663

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.510547954475012

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143944756013825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8747383745957826

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
99.0981

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00543

> <NAME>
6,15-Diketo-13,14-dihydro-PGF1-alpha

$$$$