36
  -OEChem-10051720323D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.6959    0.7864   -1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -2.1691    0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.8077   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.6695    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    0.0272   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.0976    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9281    0.5839   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.8925   -0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1552    2.0616    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.2456    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -1.3759   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.4794    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    0.1720    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    0.4543   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    1.9569   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    2.2645    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    2.7080   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    2.3565   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -0.1847    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.3001    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.1139    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.3844   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -3.1096    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    0.3996    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
RNQHMTFBUSSBJQ-UHFFFAOYSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.168

> <EXACT_MASS>
176.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.40114279829364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.1609326116666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.519667331107795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6770578154838147

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015599488752675

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
38.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylmalic acid

> <JCHEM_VEBER_RULE>
0

$$$$