70638315
  -OEChem-05072413412D

 45 45  0     0  0  0  0  0  0999 V2000
    4.8671    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   12.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   12.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    9.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   10.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   11.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    7.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    7.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    7.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   10.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   10.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   12.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethylbenzoic acid;2-propylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2.C9H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12;1-2-7-3-5-8(6-4-7)9(10)11/h3-4,6-7H,2,5H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XYSMSAGMNAJDAA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
314.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=CC=C1C(=O)O.CCC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=CC=C1C(=O)O.CCC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  15  8
12  17  8
12  18  8
13  15  8
17  21  8
18  22  8
19  21  8
19  22  8
6  8  8
6  9  8
8  11  8
9  13  8

$$$$