33607
  -OEChem-04162415322D

 28 28  0     1  0  0  0  0  0999 V2000
    2.5000   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0000   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  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 13  1  0  0  0  0
  5  9  1  1  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAKIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLOPRKKSAJMMEW-JGVFFNPUSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
168.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1C(C1(C)C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4  8  6
5  9  5

$$$$