493591
  -OEChem-07262214153D

 47 47  0     1  0  0  0  0  0999 V2000
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   -3.7619   -2.6532   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.1080   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.0166   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.3519    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    2.8835    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -0.3260    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    3.3819   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -0.5532    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -1.9810    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8419   -1.5692   -0.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8688   -0.7886    0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6080   -0.3596   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6483    0.7560    0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1989    0.1949    0.1862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.6471   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    1.6918   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3802    1.9064    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.2147    0.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3610    1.9745   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -1.0712   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.4193    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.3707   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.1638    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.6687    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3743   -0.6114   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.1595    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    2.3733    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.5717    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9770   -1.0644   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1480   -2.0956    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    2.2281    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.4789    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2241    0.3550   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
VQHSOMBJVWLPSR-WUJBLJFYSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.313

> <EXACT_MASS>
344.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3630860801364887e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.62920920492118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.710069436426757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099718922094596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505917782067

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

$$$$