28281
  -OEChem-05221821023D

 35 34  0     1  0  0  0  0  0999 V2000
   -3.5185   -1.0609    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    1.9641    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.1237   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    1.8022    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.0787   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -1.2698    0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.9697   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.4017    0.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9108    1.7144    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8385    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    0.7864   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.3676    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.0633    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.3892   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.0537    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    0.5761   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2537    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    2.6807   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.1451   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    1.4115   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    2.8499   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.9266    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.7569   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.3259   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.1752   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.6048    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.2380    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -3.0348    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -1.3327   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.2282   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -2.0763   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    2.6845    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.2148    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.6630    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    2.2210   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
SBBDHANTMHIRGW-QMMMGPOBSA-N

> <FORMULA>
C10H19NO5

> <MOLECULAR_WEIGHT>
233.264

> <EXACT_MASS>
233.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.924994111349793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.0667139016666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685840025969348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.374685944735628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005262500317

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
56.2661

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hopantenic acid

> <JCHEM_VEBER_RULE>
0

$$$$