Mrv1909 12091921152D          

 43 46  0  0  0  0            999 V2000
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   -1.4562   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5682    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4562    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8851   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1707   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7416    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7416   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8851   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1707   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0272    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4562   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7416   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5682   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 19  1  1  6  0  0  0
  2 19  1  0  0  0  0
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  3 24  1  0  0  0  0
 17  4  1  6  0  0  0
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  5 30  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02759

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC4=C(C=C3)C(C)=CC(=O)O4)[C@H](N([H])C(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
UPSFMJHZUCSEHU-JYGUBCOQSA-N

> <FORMULA>
C26H34N2O13

> <MOLECULAR_WEIGHT>
582.5538

> <EXACT_MASS>
582.206089184

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82587553625439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.835785227666665

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245657929390147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748206110737675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5729468362934511

> <JCHEM_POLAR_SURFACE_AREA>
222.57

> <JCHEM_REFRACTIVITY>
134.5718

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02759

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-methyl-umbelliferyl-N-acetyl-chitobiose

> <SYNONYMS>
4-methylumbelliferyl-N,N-diacetylchitobioside; 4-Mudacb

$$$$