70463822
  -OEChem-04252407202D

 36 36  0     0  0  0  0  0  0999 V2000
    2.8660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  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 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  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 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70463822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(p-tolyl)heptanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylphenyl)heptanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylphenyl)heptanedioic acid

> <PUBCHEM_IUPAC_NAME>
4-(4-methylphenyl)heptanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylphenyl)heptanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(p-tolyl)pimelic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c1-10-2-4-11(5-3-10)12(6-8-13(15)16)7-9-14(17)18/h2-5,12H,6-9H2,1H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BEJULTKDFPPDAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(CCC(=O)O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(CCC(=O)O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$