70580473
  -OEChem-05092406192D

 37 38  0     1  0  0  0  0  0999 V2000
    6.6720    3.7313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    6.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    7.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.4766    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4030    6.3426    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    5.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    6.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    4.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    4.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    6.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    3.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  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  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  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 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAGDAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-cyclopropylphenyl)-2,2-dimethyl-cyclopropanecarboxylic acid;hydrochloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-cyclopropylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-(4-cyclopropylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-cyclopropylphenyl)-2,2-dimethyl-cyclopropanecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2.ClH/c1-15(2)12(13(15)14(16)17)11-7-5-10(6-8-11)9-3-4-9;/h5-9,12-13H,3-4H2,1-2H3,(H,16,17);1H

> <PUBCHEM_IUPAC_INCHIKEY>
CKENUQMXGVHGAG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
266.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C1C(=O)O)C2=CC=C(C=C2)C3CC3)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(C1C(=O)O)C2=CC=C(C=C2)C3CC3)C.Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.1073575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  17  8
15  18  8
16  17  8
16  18  8
5  9  3
6  10  3
9  14  8
9  15  8

$$$$