5364673
 OpenBabel05082101102D

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 32114  1  0  0  0  0
 32115  1  0  0  0  0
 33 45  1  0  0  0  0
 33116  1  0  0  0  0
 33117  1  0  0  0  0
 34 46  1  0  0  0  0
 34118  1  0  0  0  0
 34119  1  0  0  0  0
 35 51  1  0  0  0  0
 35120  1  0  0  0  0
 35121  1  0  0  0  0
 36 52  1  0  0  0  0
 36122  1  0  0  0  0
 36123  1  0  0  0  0
 37 47  1  0  0  0  0
 37124  1  0  0  0  0
 37125  1  0  0  0  0
 38 48  1  0  0  0  0
 38126  1  0  0  0  0
 38127  1  0  0  0  0
 39 49  1  0  0  0  0
 39128  1  0  0  0  0
 39129  1  0  0  0  0
 40 50  1  0  0  0  0
 40130  1  0  0  0  0
 40131  1  0  0  0  0
 41 53  1  0  0  0  0
 41132  1  0  0  0  0
 41133  1  0  0  0  0
 42 54  1  0  0  0  0
 42134  1  0  0  0  0
 42135  1  0  0  0  0
 43 58  1  0  0  0  0
 43136  1  0  0  0  0
 43137  1  0  0  0  0
 44 59  1  0  0  0  0
 44138  1  0  0  0  0
 44139  1  0  0  0  0
 45 60  1  0  0  0  0
 45140  1  0  0  0  0
 45141  1  0  0  0  0
 46 47  2  0  0  0  0
 46142  1  0  0  0  0
 47143  1  0  0  0  0
 48 61  1  0  0  0  0
 48144  1  0  0  0  0
 48145  1  0  0  0  0
 49 62  1  0  0  0  0
 49146  1  0  0  0  0
 49147  1  0  0  0  0
 50 63  1  0  0  0  0
 50148  1  0  0  0  0
 50149  1  0  0  0  0
 51 53  2  0  0  0  0
 51150  1  0  0  0  0
 52 54  2  0  0  0  0
 52151  1  0  0  0  0
 53152  1  0  0  0  0
 54153  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55154  1  0  0  0  0
 56155  1  0  0  0  0
 56156  1  0  0  0  0
 57157  1  0  0  0  0
 57158  1  0  0  0  0
 61159  1  0  0  0  0
 61160  1  0  0  0  0
 61161  1  0  0  0  0
 62162  1  0  0  0  0
 62163  1  0  0  0  0
 62164  1  0  0  0  0
 63165  1  0  0  0  0
 63166  1  0  0  0  0
 63167  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364673

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1010

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
53

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgBABIAAQACAAAFgAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid 2,3-bis[(E)-1-oxooctadec-9-enoxy]propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-bis[[(<I>E</I>)-octadec-9-enoyl]oxy]propyl (<I>E</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-enoic acid 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

>  <PUBCHEM_IUPAC_INCHIKEY>
PHYFQTYBJUILEZ-WUOFIQDXSA-N

>  <PUBCHEM_XLOGP3_AA>
22.4

>  <PUBCHEM_EXACT_MASS>
884.783291

>  <PUBCHEM_MOLECULAR_FORMULA>
C57H104O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
885.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
884.783291

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
63

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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

$$$$
