Mrv1652310011601242D          

 67 69  0  0  1  0            999 V2000
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    5.8855    9.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6480    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2355    6.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1730    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2980   10.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0605   10.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    7.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0605    9.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   10.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0605    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    8.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  4  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006699

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23+,24+,25-,26+/m0/s1

> <INCHI_KEY>
POROYQINIQHUGJ-QMPSLUANSA-N

> <FORMULA>
C26H45NO21

> <MOLECULAR_WEIGHT>
707.632

> <EXACT_MASS>
707.248407473

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.86238793861386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.349298566666668

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.873690336398266

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.523061446268401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
368.0300000000001

> <JCHEM_REFRACTIVITY>
146.2085

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006699

> <GENERIC_NAME>
Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp

> <SYNONYMS>
a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcpO-alpha-D-mannopyranosyl-(1->2)-O-alpha-D-mannopyranosyl-(1->3)-O-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-Glucose; alpha-D-Manp-(1 -> 2)-alpha-D-Manp-(1 -> 2)-alpha-D-Manp-(1 -> 3)-beta-D-Manp-(1 -> 4)-D-GlcNAcpO-alpha-D-mannopyranosyl-(1->2)-O-alpha-D-mannopyranosyl-(1->3)-O-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-Glucose; O-alpha-delta-mannopyranosyl-(1->2)-O-alpha-delta-mannopyranosyl-(1->3)-O-beta-delta-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- D-Glucose

$$$$