70561441
  -OEChem-04252403202D

 39 39  0     1  0  0  0  0  0999 V2000
    6.6720    3.5115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    5.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    7.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4030    5.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    4.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    6.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    6.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    6.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    6.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    3.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 19  1  0  0  0  0
  6 10  1  1  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  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 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70561441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O2.ClH/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);1H/t12-,13+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BJAMJMGRPCVCAN-JHEYCYPBSA-N

> <PUBCHEM_EXACT_MASS>
268.1230076

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.78

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.1230076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
5  9  6
6  10  5
9  11  8
9  12  8

$$$$