Mrv0541 02231219272D          

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   14.2164  -11.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9302  -12.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6426  -11.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6426  -10.9426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9302  -10.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3578  -10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0730  -10.9426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0730  -11.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7868  -12.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4992  -11.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4992  -10.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7868   -9.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5020   -9.2936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2172   -9.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9310   -9.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9310   -8.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2172   -8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5020   -8.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9324  -10.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7868  -13.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5012  -12.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7882   -8.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9324   -6.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6462   -7.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  1  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002276

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h5-6,9-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)/t6-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
HNYYHAIRGRIQQX-JGMDXMHSSA-N

> <FORMULA>
C20H33NO14

> <MOLECULAR_WEIGHT>
511.4743

> <EXACT_MASS>
511.190104769

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14025811117691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R)-3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-5.621282616

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56296957330838

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.037612451061323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986519247140812

> <JCHEM_POLAR_SURFACE_AREA>
237.08999999999997

> <JCHEM_REFRACTIVITY>
110.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5,6-dihydro-4H-pyran-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002276

> <GENERIC_NAME>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

$$$$