70636163
  -OEChem-05132421422D

 50 52  0     1  0  0  0  0  0999 V2000
    7.0380    5.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    5.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    6.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    4.4860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4040    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9040    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9030    4.6410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9030    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4866    4.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    5.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    3.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    5.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    4.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820    5.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    3.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    6.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    6.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGDAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-2-phenyl-cyclopropanecarboxylic acid;2-phenylcyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-2-phenyl-1-cyclopropanecarboxylic acid;2-phenyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-2-phenylcyclopropane-1-carboxylic acid;2-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-2-phenylcyclopropane-1-carboxylic acid;2-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-2-phenyl-cyclopropane-1-carboxylic acid;2-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-2-phenyl-cyclopropanecarboxylic acid;2-phenylcyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2.C10H10O2/c1-2-12(11(13)14)8-10(12)9-6-4-3-5-7-9;11-10(12)9-6-8(9)7-4-2-1-3-5-7/h3-7,10H,2,8H2,1H3,(H,13,14);1-5,8-9H,6H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
KPMNIWLYGXFHFZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
352.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC1C2=CC=CC=C2)C(=O)O.C1C(C1C(=O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CC1C2=CC=CC=C2)C(=O)O.C1C(C1C(=O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  17  3
12  18  3
15  19  8
16  20  8
17  21  8
17  22  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
5  8  3
6  9  3
9  15  8
9  16  8

$$$$