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 36119  1  0  0  0  0
 36120  1  0  0  0  0
 37 47  1  0  0  0  0
 37121  1  0  0  0  0
 37122  1  0  0  0  0
 38 42  1  0  0  0  0
 38123  1  0  0  0  0
 38124  1  0  0  0  0
 39 43  1  0  0  0  0
 39125  1  0  0  0  0
 39126  1  0  0  0  0
 40 44  1  0  0  0  0
 40127  1  0  0  0  0
 40128  1  0  0  0  0
 41 45  1  0  0  0  0
 41129  1  0  0  0  0
 41130  1  0  0  0  0
 42 48  1  0  0  0  0
 42131  1  0  0  0  0
 42132  1  0  0  0  0
 43 49  1  0  0  0  0
 43133  1  0  0  0  0
 43134  1  0  0  0  0
 44 50  1  0  0  0  0
 44135  1  0  0  0  0
 44136  1  0  0  0  0
 45 51  1  0  0  0  0
 45137  1  0  0  0  0
 45138  1  0  0  0  0
 46 53  1  0  0  0  0
 46139  1  0  0  0  0
 46140  1  0  0  0  0
 47 54  1  0  0  0  0
 47141  1  0  0  0  0
 47142  1  0  0  0  0
 48 55  1  0  0  0  0
 48143  1  0  0  0  0
 48144  1  0  0  0  0
 49 59  1  0  0  0  0
 49145  1  0  0  0  0
 49146  1  0  0  0  0
 50 58  1  0  0  0  0
 50147  1  0  0  0  0
 50148  1  0  0  0  0
 51 60  1  0  0  0  0
 51149  1  0  0  0  0
 51150  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52151  1  0  0  0  0
 53152  1  0  0  0  0
 53153  1  0  0  0  0
 53154  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
 59159  1  0  0  0  0
 59160  1  0  0  0  0
 59161  1  0  0  0  0
 60162  1  0  0  0  0
 60163  1  0  0  0  0
 60164  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131810035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
53

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2,3-di(pentadecanoyloxy)propyl] henicosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heneicosanoic acid [(2S)-2,3-bis(1-oxopentadecoxy)propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2,3-di(pentadecanoyloxy)propyl] henicosanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2,3-di(pentadecanoyloxy)propyl] henicosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2,3-di(pentadecanoyloxy)propyl] henicosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heneicosanoic acid [(2S)-2,3-di(pentadecanoyloxy)propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-32-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RISWYBPEIHBQRC-XHIZWQFQSA-N

> <PUBCHEM_XLOGP3_AA>
23.6

> <PUBCHEM_EXACT_MASS>
848.78329103

> <PUBCHEM_MOLECULAR_FORMULA>
C54H104O6

> <PUBCHEM_MOLECULAR_WEIGHT>
849.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
848.78329103

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
52  1  5

$$$$
