Mrv0541 02231215402D          

 56 60  0  0  1  0            999 V2000
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    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01719

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]3CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](S)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=HQMKYAZGNUQLJB-MPVXZSPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17760842880415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
876.20615004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H52O23S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-6-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-8.426511658333334

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
876.915

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.894197091414075

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643336185995894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6630614090491678

> <JCHEM_POLAR_SURFACE_AREA>
388.2900000000001

> <JCHEM_REFRACTIVITY>
184.49860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thio-maltopentaose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thio-Maltopentaose

$$$$