71315957
  -OEChem-05072408192D

 39 39  0     0  0  0  0  0  0999 V2000
    5.2320   -3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9650    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.3450    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.3450    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    3.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  ISO  3  33   2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDaIFRCAYAAl4AEIiAeIyOCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(1,1-dicarboxy-2,2,2-trideuterio-ethyl)phenyl]methyl]-2-methyl-propanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(1,1-dicarboxy-2,2,2-trideuterioethyl)phenyl]methyl]-2-methylpropanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-(1,1-dicarboxy-2,2,2-trideuterioethyl)phenyl]methyl]-2-methylpropanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[[4-(1,1-dicarboxy-2,2,2-trideuterioethyl)phenyl]methyl]-2-methylpropanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(2-carboxy-1,1,1-trideuterio-3-oxidanyl-3-oxidanylidene-propan-2-yl)phenyl]methyl]-2-methyl-propanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1,1-dicarboxy-2,2,2-trideuterio-ethyl)benzyl]-2-methyl-malonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O8/c1-14(10(16)17,11(18)19)7-8-3-5-9(6-4-8)15(2,12(20)21)13(22)23/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/i2D3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEKFTEFIUIONLO-BMSJAHLVSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
327.10334770

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
327.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)C(C)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(C1=CC=C(C=C1)CC(C)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.10334770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  17  8
13  18  8
15  17  8
16  18  8

$$$$