Mrv1909 01102015472D          

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   -5.0012   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1433    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1433    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
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 33 38  1  1  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+/m1/s1

> <INCHI_KEY>
WZZVUHWLNMNWLW-VFCSDQTKSA-N

> <FORMULA>
C24H41N3O16

> <MOLECULAR_WEIGHT>
627.5928

> <EXACT_MASS>
627.248682279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.337685967035e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38393133408759

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-7.3383160903333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.958185476371945

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.408409597759373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517894922932157

> <JCHEM_POLAR_SURFACE_AREA>
295.28999999999996

> <JCHEM_REFRACTIVITY>
134.05389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04194

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triacetylchitotriose

> <SYNONYMS>
N,N',N''-triacetyl chitotriose β-anomer; β-N,N',N''-triacetylchitotriose

$$$$