70561442
  -OEChem-05092406072D

 37 38  0     1  0  0  0  0  0999 V2000
    5.5981    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8660    1.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 18  1  0  0  0  0
  5  9  1  1  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  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 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70561442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S)-3-(4-isopropylphenyl)-2,2-dimethyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S)-2,2-dimethyl-3-(4-propan-2-ylphenyl)-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>)-2,2-dimethyl-3-(4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3S)-2,2-dimethyl-3-(4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S)-2,2-dimethyl-3-(4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S)-2,2-dimethyl-3-p-cumenyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O2/c1-9(2)10-5-7-11(8-6-10)12-13(14(16)17)15(12,3)4/h5-9,12-13H,1-4H3,(H,16,17)/t12-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQDHNROTZDNWGC-QWHCGFSZSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
232.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C2C(C2(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)[C@H]2[C@@H](C2(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
4  8  6
5  9  5
8  10  8
8  11  8

$$$$