Mrv0541 02231216592D          

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M  END
> <DATABASE_ID>
DB03495

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20-,21-,22-,23+,24-,25+/m1/s1

> <INCHI_KEY>
InChIKey=FZLCJZILHGFQLM-LOKMWSOPSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40792429272557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
645.248013577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H43NO18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
645.6048

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.006002805292933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225308274261574

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595197662993

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose

$$$$