Mrv1902 03311917272D          

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    1.2779    1.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9924    0.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9924   -2.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03296

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1

> <INCHI_KEY>
CILYIEBUXJIHCO-LPTWSRJFSA-N

> <FORMULA>
C23H39NO19

> <MOLECULAR_WEIGHT>
633.5511

> <EXACT_MASS>
633.211628071

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74661882942627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-7.105608810333331

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.241832521904279

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781337939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.632612950722255

> <JCHEM_POLAR_SURFACE_AREA>
335.08

> <JCHEM_REFRACTIVITY>
128.60799999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03296

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-beta-Sialyl-beta-lactose

> <SYNONYMS>
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-o-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose

$$$$