6435832
  -OEChem-04192421572D

104102  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
    0.5369   11.5369    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
    1.4030   10.0369    0.0000 O   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
    4.8671   11.0369    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
    5.7331   11.5369    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
    4.0010   11.5369    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
    6.5991   11.0369    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
    3.1350   11.0369    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
    7.4651   11.5369    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
    2.2690   11.5369    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
    8.3312   11.0369    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
    9.1972   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   15.5369    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
    1.4030   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   16.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   14.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   12.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   17.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   17.5369    0.0000 C   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
    4.4685   10.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.5620    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
    6.1316   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   12.0119    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
    4.3996   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   12.0119    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
    6.2006   10.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   10.5620    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
    2.7365   10.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.5620    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
    7.8637   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   12.0119    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
    2.6675   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   12.0119    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
    8.3312   10.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078   15.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   16.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   16.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   15.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   14.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   13.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   13.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   12.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   16.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   17.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   14.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   12.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   18.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   17.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   17.0000    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
    0.0000   11.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1103  1  0  0  0  0
  2 26  1  0  0  0  0
  2104  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 11  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 12  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 13  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 14  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 15  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 16  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 17  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 18  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 19  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 20  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 25  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 26  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 21  2  0  0  0  0
 19 69  1  0  0  0  0
 20 22  2  0  0  0  0
 20 70  1  0  0  0  0
 21 31  1  0  0  0  0
 21 75  1  0  0  0  0
 22 32  1  0  0  0  0
 22 76  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 27 33  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 34  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 35  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 36  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 37  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 38  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 39  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 40  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 37  2  0  0  0  0
 35 93  1  0  0  0  0
 36 38  2  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C18H32O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b2*7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
VJZWIFWPGRIJSN-XRHABHTOSA-N

> <PUBCHEM_EXACT_MASS>
560.48046052

> <PUBCHEM_MOLECULAR_FORMULA>
C36H64O4

> <PUBCHEM_MOLECULAR_WEIGHT>
560.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.48046052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$