5287514
  -OEChem-03251823113D

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    3.4418    1.2495    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -2.6337   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7760   -1.1048   -2.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2480   -1.7896    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.6180   -0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    0.1229    0.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0044   -1.9744   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6176   -1.7897   -1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -0.9475   -0.3547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3989    0.0208   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1948    1.4623    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    1.3225   -0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3503    0.4425    0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6255   -0.8167    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9065    2.0269    0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0711    1.0749    0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4994    0.0895    1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.2315   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -1.9052    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.0509   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.4461    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.6202    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.7525   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8810    0.2835    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    2.1156    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.9962    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.1344   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -1.2663   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    2.4002    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2543   -0.5302    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CO[C@@](C)(O[C@@]1([H])[C@H](O)[C@H](O)[C@H](O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O)O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1

> <INCHI_KEY>
GZJXZKGVHLWBOW-AISSFXTFSA-N

> <FORMULA>
C15H22O14

> <MOLECULAR_WEIGHT>
426.3268

> <EXACT_MASS>
426.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94115658358332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.9120697219999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.304764774685732

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.627328725786414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860458027756575

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
81.73169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$