Mrv0541 02231216262D          

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M  END
> <DATABASE_ID>
DB02759

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC2=CC=C3C(C)=CC(=O)OC3=C2)O[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m0/s1

> <INCHI_KEY>
InChIKey=UPSFMJHZUCSEHU-IWMPZAEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04973150206067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
582.206089184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34N2O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.835785227666665

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
582.5538

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24565792939077

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748206110738382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7819860733957548

> <JCHEM_POLAR_SURFACE_AREA>
222.56999999999996

> <JCHEM_REFRACTIVITY>
134.5718

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylumbelliferyl Chitobiose

$$$$