24832027
  -OEChem-10051721193D

 38 37  0     1  0  0  0  0  0999 V2000
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   -1.4876    1.2631   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -2.6953   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    2.5227    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.6055   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    1.8949    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.0926   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.6258   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.3851    0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1696   -0.2183    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.1535    0.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3813   -0.5921    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.5253    0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6757    0.3041    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.5151   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.6147    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.4432   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -0.6512    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.7870   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.4313   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.5473   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -1.1496    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.5584    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.6507   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -1.5593    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.1756    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.3523   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.1018    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6242    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    0.7007    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.5821    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.1515    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.5981    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7445   -1.7582   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8861    1.4577   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -0.5979   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
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  3 15  2  0  0  0  0
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  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
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  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
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 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(C[C@]([H])(C[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UEYGDIASMOPQFG-XLPZGREQSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.2665

> <EXACT_MASS>
290.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9950411341985212

> <JCHEM_AVERAGE_POLARIZABILITY>
27.234751226901075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.8128356626666668

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8506005883566217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3331109022648238

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
63.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$