Mrv0541 02231216262D          

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   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02755

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=HDQMHAJOIVYOIP-QPBMUXFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
51.783337190117415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
584.135365386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33O19P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-6.5977765406666675

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
584.417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732541859677

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148948756503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245451738277

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
111.62290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-3 Sugar Ring of Pentamannosyl 6-Phosphate

$$$$