70559789
  -OEChem-05112407352D

 42 42  0     1  0  0  0  0  0999 V2000
    6.6720    4.0530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    6.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4030    6.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7690    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    5.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    7.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  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 20  1  0  0  0  0
  6 10  1  1  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  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 33  1  0  0  0  0
 17 19  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
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70559789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S)-2,2-dimethyl-3-(4-sec-butylphenyl)cyclopropanecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O2.ClH/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(17)18)16(13,3)4;/h6-10,13-14H,5H2,1-4H3,(H,17,18);1H/t10?,13-,14+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJRBJXIYPDGZFE-BDLHKAMBSA-N

> <PUBCHEM_EXACT_MASS>
282.1386577

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.80

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(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>
282.1386577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
16  18  3
5  9  6
6  10  5
9  11  8
9  12  8

$$$$