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> CHEM021881 > <DATABASE_NAME> chemdb > <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 > <NAME> 2,3-Dinor-TXB2 > <CAS> 63250-09-9 $$$$