70613995
  -OEChem-04252406572D

 76 76  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    9.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    9.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 66  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 13  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 14  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 15  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 16  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 17  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 18  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 19  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  2  3  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 67  1  0  0  0  0
 24 28  1  0  0  0  0
 24 68  1  0  0  0  0
 25 29  2  0  0  0  0
 25 69  1  0  0  0  0
 26 30  2  0  0  0  0
 26 70  1  0  0  0  0
 27 31  2  0  0  0  0
 27 71  1  0  0  0  0
 28 32  2  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 73  1  0  0  0  0
 30 32  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70613995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
biphenyl;octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,1'-biphenyl;9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1&apos;-biphenyl;octadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
1,1'-biphenyl;octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1'-biphenyl;octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
biphenyl;octadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-10H

> <PUBCHEM_IUPAC_INCHIKEY>
SBLJCXQRGMBEMU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
436.334130642

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.7

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.334130642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  1
21  23  8
21  25  8
22  24  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
30  32  8

$$$$