70629468
  -OEChem-05092408232D

 43 44  0     1  0  0  0  0  0999 V2000
    7.9497    1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    1.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7177    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0316    2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -0.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    2.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    3.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    2.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[carboxy(phenyl)methyl]-1,2,2-trimethyl-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[carboxy(phenyl)methyl]-1,2,2-trimethyl-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[carboxy(phenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[carboxy(phenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,2-trimethyl-3-(2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl)cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[carboxy(phenyl)methyl]-1,2,2-trimethyl-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O4/c1-16(2)12(9-10-17(16,3)15(20)21)13(14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WCQPYVBWKXCRDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
290.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC1(C)C(=O)O)C(C2=CC=CC=C2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(CCC1(C)C(=O)O)C(C2=CC=CC=C2)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  16  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  13  3
7  9  3

$$$$