Mrv1652304202019352D          

 39 40  0  0  1  0            999 V2000
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   16.8305   -5.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.5449   -7.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4015   -6.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2581   -5.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581   -7.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6871   -5.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9725   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9725   -6.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6871   -7.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6871   -7.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1160   -7.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4015   -4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8300   -7.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5449   -4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5448   -3.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9738   -5.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9738   -7.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6883   -6.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  6  0  0  0
  8 13  1  0  0  0  0
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 14  9  1  1  0  0  0
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 31 33  1  1  0  0  0
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  1 38  1  6  0  0  0
 39 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112189

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO16/c1-6(26)21-11-15(32)13(30)9(4-24)34-19(11)37-18-14(31)10(5-25)35-20(16(18)33)36-17(8(28)3-23)12(29)7(27)2-22/h2,7-20,23-25,27-33H,3-5H2,1H3,(H,21,26)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
RJTOFDPWCJDYFZ-SPVZFZGWSA-N

> <FORMULA>
C20H35NO16

> <MOLECULAR_WEIGHT>
545.489

> <EXACT_MASS>
545.195584077

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22238876255456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.398067048000001

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.152536893766033

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700323196477228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517894935878979

> <JCHEM_POLAR_SURFACE_AREA>
285.39

> <JCHEM_REFRACTIVITY>
113.27349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112189

> <GENERIC_NAME>
Lacto-N-triaose

$$$$