5280804
  -OEChem-10051722503D

 53 56  0     1  0  0  0  0  0999 V2000
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    0.7350    0.2617   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    2.7571   -0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    3.9702    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.1266   -1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    3.4003    2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -1.7256    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    1.9212   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    2.4345   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913   -0.9553    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -3.2112    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -5.1300    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    2.1890   -0.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9090    3.3346    0.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8568    1.3252   -1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6023    2.8147    0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5402    0.9397   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7219    3.9531    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -0.1160   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -1.3019   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.8283   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.3782   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -0.8811    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.3029   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.1961   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -1.3318    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.2883    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.2656   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.7433    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.5181    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -3.2360    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -4.2131   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -4.1984    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.5808    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    4.0805   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    1.8499   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    2.1391    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    0.2732    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    4.6338    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.5280    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.2892   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    4.8248    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.4143   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    2.8881    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.3154    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5485    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -3.2898   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    1.3736   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -4.9573   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6402   -3.9356    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -5.7123   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 42  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[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](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-QSOFNFLRSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473647140866298

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56059300915922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87252087509293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$