5326972
  -OEChem-10051720393D

 54 54  0     1  0  0  0  0  0999 V2000
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    2.5790    0.8933    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.8533   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -0.4067    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    2.6644   -0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -3.6694   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7835    0.2076    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7228   -1.0110   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    0.9532   -0.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5256   -0.4532    0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8861    1.4597   -0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3578   -1.3787   -0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7980    0.4270   -0.3258 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5291   -2.7791    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.2701   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.7907    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.1639   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.6432    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.0014   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.5054    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -0.1082   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.3506    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6972   -0.2386   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0491   -0.2924    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.9500   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -0.8338   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.7144    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583   -1.4479   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.3354   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -3.1277    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -2.8205    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4918   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -0.8163   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.8827    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.5872    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.3936   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.9277   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.5030   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -0.2202    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.7337    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.4247    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.4647   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.2307   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -1.0892   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.2530    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    1.5983    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    0.1573   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981   -1.2027   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -4.5547   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4122    0.0559    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0804   -1.3819    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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  3 38  1  0  0  0  0
  4 10  1  0  0  0  0
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  7 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
ZJZBQHWSENWEMY-DZQJYWQESA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.4046

> <EXACT_MASS>
350.194067936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076858409509656e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.416548726603324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.08298191633333324

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
83.98770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$