70612499
  -OEChem-05072404252D

 43 44  0     0  0  0  0  0  0999 V2000
    2.6200    1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    1.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70612499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDaIERCAYAAloAAIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-2-(1-methyl-1-phenyl-ethyl)propanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethyl)-2-(2-phenylpropan-2-yl)propanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-2-(2-phenylpropan-2-yl)propanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-benzyl-2-(2-phenylpropan-2-yl)propanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethyl)-2-(2-phenylpropan-2-yl)propanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-2-cumyl-malonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O4/c1-18(2,15-11-7-4-8-12-15)19(16(20)21,17(22)23)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AOVMIILTPIXHMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
312.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC=CC=C1)C(CC2=CC=CC=C2)(C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC=CC=C1)C(CC2=CC=CC=C2)(C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.13615911

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
8  14  8
8  15  8

$$$$