Mrv0541 02231217302D          

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   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 12  1  0  0  0  0
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 14 37  1  0  0  0  0
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  5 42  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04194

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,24+/m0/s1

> <INCHI_KEY>
InChIKey=WZZVUHWLNMNWLW-WNRCWLGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.96531130751279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
627.248682279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H41N3O16

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-7.3383160903333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
627.5928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.958185476371943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.408409597759373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5178949229321566

> <JCHEM_POLAR_SURFACE_AREA>
295.28999999999996

> <JCHEM_REFRACTIVITY>
134.05390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chitotriose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chitotriose

$$$$