Mrv1909 02242121532D          

 46 47  0  0  0  0            999 V2000
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   -0.9152    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3442    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0586   -1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2008    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7730   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3442   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2008   -1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0586    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2008    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0586    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7730    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2282   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9425    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0576   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  1  0  0  0
  6  2  1  0  0  0  0
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 10  1  1  0  0  0  0
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 15 18  1  0  0  0  0
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  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003159

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1

> <INCHI_KEY>
NLLBWFFSGHKUSY-JPRRWYCFSA-N

> <FORMULA>
C27H40O21

> <MOLECULAR_WEIGHT>
700.596

> <EXACT_MASS>
700.206208308

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9357728647117435

> <JCHEM_AVERAGE_POLARIZABILITY>
57.68005642186944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one trihydrate

> <JCHEM_LOGP>
-0.8687609749999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507279445984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405087704667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932449043

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003159

> <NAME>
Rutoside trihydrate

> <DRUG_DRUGBANK_ID>
DB01698

> <DRUG_NAME>
Rutin

> <CAS_NUMBER>
250249-75-3

> <UNII>
RF4N03853G

$$$$