70637757
  -OEChem-05112405022D

 70 72  0     1  0  0  0  0  0999 V2000
    4.5981    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8067   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5856   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4516   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 70  1  0  0  0  0
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  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 19  2  0  0  0  0
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 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 18  1  0  0  0  0
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 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
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 13 23  2  0  0  0  0
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 17 46  1  0  0  0  0
 18 29  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 30  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADQCAmAAyCMAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-butylphenyl)hexyl]-3-propyl-naphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(4-butylphenyl)hexyl]-3-propyl-2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(4-butylphenyl)hexyl]-3-propylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[1-(4-butylphenyl)hexyl]-3-propylnaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(4-butylphenyl)hexyl]-3-propyl-naphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-butylphenyl)hexyl]-3-propyl-2-naphthoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38O2/c1-4-7-9-15-25(23-19-17-22(18-20-23)13-8-5-2)29-26-16-11-10-14-24(26)21-28(30(31)32)27(29)12-6-3/h10-11,14,16-21,25H,4-9,12-13,15H2,1-3H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LWHRTUILMPUCAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
430.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C1=CC=C(C=C1)CCCC)C2=C(C(=CC3=CC=CC=C32)C(=O)O)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C1=CC=C(C=C1)CCCC)C2=C(C(=CC3=CC=CC=C32)C(=O)O)CCC

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  16  8
13  16  8
13  23  8
14  21  8
15  22  8
19  25  8
20  21  8
20  22  8
23  27  8
25  27  8
3  5  3
4  7  8
4  9  8
7  12  8
8  14  8
8  15  8
9  13  8
9  19  8

$$$$