5280523
  -OEChem-05302104252D

 24 23  0     1  0  0  0  0  0999 V2000
    4.7690   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    1.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    2.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  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
> <PUBCHEM_COMPOUND_CID>
5280523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-2-isopropyl-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-hydroxy-2-propan-2-ylbutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-oxidanyl-2-propan-2-yl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-2-isopropyl-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BITYXLXUCSKTJS-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
176.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
176.17

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@](CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5

$$$$
