Mrv0541 02231219362D          

 24 24  0  0  1  0            999 V2000
   14.3056   -7.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7344  -11.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765  -11.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331   -7.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200  -10.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187   -9.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200   -7.8387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7344   -7.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7344   -6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4488   -6.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4488   -5.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765   -9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477   -9.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1634   -4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200  -11.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910  -11.1387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5910  -10.3137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3056   -9.9012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3056  -11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331   -8.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621  -10.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477   -9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200   -8.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056   -9.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 15  1  0  0  0  0
 16  3  1  6  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 17 12  1  6  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  1  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002904

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1

> <INCHI_KEY>
RJHNVFKNIJQTQF-LMIBIYGPSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.4272

> <EXACT_MASS>
342.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.569380640131335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]pent-3-enoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0338474116666654

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.371416097209188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203837655199558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846875496999737

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
91.9824

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dinor-thromboxane

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002904

> <GENERIC_NAME>
2,3-Dinor-TXB2

> <SYNONYMS>
2,3-dinor-thromboxane; 2,3-dinorthromboxane

$$$$