70592670
  -OEChem-05132417192D

 33 33  0     1  0  0  0  0  0999 V2000
    6.6720    3.3030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    5.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4030    5.4860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    4.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    6.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    6.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    6.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    5.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  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 17  1  0  0  0  0
  6 10  1  1  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70592670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2.ClH/c1-8-4-6-9(7-5-8)10-11(12(14)15)13(10,2)3;/h4-7,10-11H,1-3H3,(H,14,15);1H/t10-,11+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HMOBFDLIKZGRHM-VZXYPILPSA-N

> <PUBCHEM_EXACT_MASS>
240.0917075

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2C(C2(C)C)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)[C@H]2[C@@H](C2(C)C)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.0917075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$