70288560
  -OEChem-05042411262D

 25 26  0     1  0  0  0  0  0999 V2000
    2.0000   -2.3380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    1.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2320    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  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 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70288560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBExCAYAAkgAAIiAeIyPCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-2-(3-chloro-4-methylphenyl)-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-2-(3-chloranyl-4-methyl-phenyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11ClO2/c1-6-2-3-7(4-10(6)12)8-5-9(8)11(13)14/h2-4,8-9H,5H2,1H3,(H,13,14)/t8?,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TXEJAIDZLJVGOF-GKAPJAKFSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
210.0447573

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2CC2C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2C[C@@H]2C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.0447573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  3
5  8  6
7  10  8
7  9  8
9  11  8

$$$$