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Showing structure for #
Mrv1652307092019462D 15 15 0 0 0 0 999 V2000 9998.614010000.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.899410000.4574 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9998.3130 9999.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.180710000.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.4877 9999.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.0828 9999.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.380510000.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.8733 9999.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.095910000.4574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10002.809210000.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.994110000.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.326710000.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.5816 9999.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.4066 9999.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.661510000.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 1 1 1 0 0 0 13 6 1 1 0 0 0 15 7 1 6 0 0 0 14 8 1 1 0 0 0 M END > <DATABASE_ID> YMDB00961 > <DATABASE_NAME> YMDB > <SMILES> CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1 > <INCHI_KEY> JTFITTQBRJDSTL-KVTDHHQDSA-N > <FORMULA> C6H13O7PS > <MOLECULAR_WEIGHT> 260.202 > <EXACT_MASS> 260.011959972 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 28 > <JCHEM_AVERAGE_POLARIZABILITY> 22.384275965480278 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid > <ALOGPS_LOGP> -1.16 > <JCHEM_LOGP> -0.9432991613333329 > <ALOGPS_LOGS> -0.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.219263382330931 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.1557362714105084 > <JCHEM_PKA_STRONGEST_BASIC> -3.659561681639288 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 51.667399999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.87e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb07c7120>