70563337
  -OEChem-05122404132D

 45 45  0     1  0  0  0  0  0999 V2000
    5.4641    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    3.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70563337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIIDaIFRCCYAAl4AEIiAeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxycarbonyl-2-[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-carbethoxy-2-[4-(3-carboxypropyl)phenyl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O6/c1-3-17(15(20)21,16(22)23-4-2)13-10-8-12(9-11-13)6-5-7-14(18)19/h8-11H,3-7H2,1-2H3,(H,18,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XUVUCUTZDLSSMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
322.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=C(C=C1)CCCC(=O)O)(C(=O)O)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=C(C=C1)CCCC(=O)O)(C(=O)O)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  17  8
10  18  8
12  17  8
13  18  8
7  9  3
8  12  8
8  13  8

$$$$