77
  -OEChem-08021211332D

 24 23  0     1  0  0  0  0  0999 V2000
    4.7057   -1.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    0.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.6961    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3397   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -0.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -2.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -2.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    2.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  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>
77

> <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>
2-hydroxy-2-isopropyl-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-propan-2-ylbutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-propan-2-ylbutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-2-propan-2-yl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
BITYXLXUCSKTJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
176.068473

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
176.16718

> <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>
176.068473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3

$$$$