70630110
  -OEChem-04202401532D

 47 49  0     0  0  0  0  0  0999 V2000
    6.6060    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    4.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    3.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547    3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGABgAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenylcyclobutanecarboxylic acid;1-phenylcyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-1-cyclobutanecarboxylic acid;1-phenyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenylcyclobutane-1-carboxylic acid;1-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-phenylcyclobutane-1-carboxylic acid;1-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylcyclobutane-1-carboxylic acid;1-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenylcyclobutanecarboxylic acid;1-phenylcyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O2.C10H10O2/c12-10(13)11(7-4-8-11)9-5-2-1-3-6-9;11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-3,5-6H,4,7-8H2,(H,12,13);1-5H,6-7H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
BFTZZMGZOLOKKG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
338.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)(C2=CC=CC=C2)C(=O)O.C1CC1(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)(C2=CC=CC=C2)C(=O)O.C1CC1(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  16  8
12  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  24  8
22  25  8
23  25  8

$$$$