5484006
  -OEChem-12232011233D

 53 56  0     1  0  0  0  0  0999 V2000
    1.6669    1.8826    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.2239   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.5604   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.2584    1.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    4.3225   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    4.2720    1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.5315   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.2759   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    3.1552   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995   -0.1002    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -4.4027    2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -5.8412   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    2.4316    0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7352    1.4017   -0.3782 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1377    0.1013    0.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6830    0.4792    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8428    3.8074   -0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1338    4.7825    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.0187   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.2490   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    1.1341   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.8295   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -0.4935    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -2.4510   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.8468   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.8086    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8681    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -3.1729   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    1.5293    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.2044    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -4.0062    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -4.3107   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -4.7274   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    2.5113    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.4815   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.7268   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.0524    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    3.7407   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    4.9202    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    5.7698    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    0.8457   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.0763    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    5.1920   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    4.1756    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -1.8422    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -2.3160    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -2.8605   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    2.3150    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -4.8634   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    3.2572   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769   -1.0604    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -5.2047    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -6.2087   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
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 17 38  1  0  0  0  0
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 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 27 31  1  0  0  0  0
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 28 32  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OPJZLUXFQFQYAI-GNPVFZCLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1

> <INCHI_KEY>
OPJZLUXFQFQYAI-GNPVFZCLSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473631301097828

> <JCHEM_AVERAGE_POLARIZABILITY>
43.324738670357064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872522037593339

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405547456904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745070957240873

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin-3-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$