Mrv1909 01242321302D          

 44 48  0  0  1  0            999 V2000
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   -7.5572    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4151    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1296    5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1296    4.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.5585    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8440    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4151    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5572    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2728    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9874    2.7769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03593

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37ClO13/c31-19-8-3-15(12-16(19)11-14-1-4-17(5-2-14)40-9-10-41-18-6-7-18)26-25(37)27(21(33)20(13-32)42-26)43-30-24(36)22(34)23(35)28(44-30)29(38)39/h1-5,8,12,18,20-28,30,32-37H,6-7,9-11,13H2,(H,38,39)/t20-,21-,22+,23+,24-,25+,26+,27+,28+,30?/m1/s1

> <INCHI_KEY>
VLTWEOGYQAUWPX-AXLOFEGASA-N

> <FORMULA>
C30H37ClO13

> <MOLECULAR_WEIGHT>
641.06

> <EXACT_MASS>
640.192269

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999853477304629

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2390614256445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2S,3S,4R,5R,6R)-2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.7221202693333335

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.106964750106401

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199110974568773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791975901745804

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
150.71690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03593

> <NAME>
EGT0002149

$$$$