10472693
  -OEChem-10051722373D

 60 59  0     0  0  0  0  0  0999 V2000
    3.1338    4.4051    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -1.4922    1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.1358    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -3.1421    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.9284    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    3.2834    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    2.0072    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    3.1932   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.6091   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    2.0468    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.3639   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.9973   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.6728   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.2098   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.9145   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    0.8800   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.3510   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.8796   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -3.0153   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -3.8624   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -0.0479   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -1.6182   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.4759    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.0709    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.4655    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    1.1833    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    2.1688    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    3.0950   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    4.1462   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    2.4394   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    1.4391   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    2.1737    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    1.0857    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.1688   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    0.5858   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.8646   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.9614   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -0.5520   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.4611   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.7597   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    1.8706   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -1.7042   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.7806    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.9900    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.0800   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -3.2270   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -2.1876   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -3.8925   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -3.9777   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.7493    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -4.7993   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2191   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.7584   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.9575   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -1.7335   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -1.8400   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -2.3878   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    4.4455    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.3953    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    1.2249    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 58  1  0  0  0  0
  2 23  1  0  0  0  0
  2 59  1  0  0  0  0
  3 24  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
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 15 42  1  0  0  0  0
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 22 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
HYHMLYSLQUKXKP-UHFFFAOYSA-N

> <FORMULA>
C19H36O5

> <MOLECULAR_WEIGHT>
344.492

> <EXACT_MASS>
344.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07616104717432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
5.303054981333332

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.038331385301704

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.436271809057277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.27482368880814

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
93.96849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$