11672934
  -OEChem-05052413522D

 33 33  0     1  0  0  0  0  0999 V2000
    4.5981    3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.1850    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -3.0207    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  2  16   3  17   3
M  END
> <PUBCHEM_COMPOUND_CID>
11672934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[4-(2-methyl-1,2-ditritiopropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[4-(2-methyl-1,2-ditritiopropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[4-(2-methyl-1,2-ditritiopropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1/i8T,9T/t8?,10-

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-BZEWBKBVSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
210.147128312

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.30

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]C(C1=CC=C(C=C1)[C@@H](C)C(=O)O)C([3H])(C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.147128312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
4  17  3
5  10  8
5  11  8
6  12  8
6  13  8
7  14  5

$$$$