NMPC 1434-Propanoic acid, 3,3'-thiobis-, didodecyl ester (Dilaurylthiodipropionate) (76783)
 OpenBabel01112406503D

117116  0  0  0  0  0  0  0  0999 V2000
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    3.4076   -2.7301   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    3.0064    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -3.6567   -1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    4.5137    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    1.2553    3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    5.7452    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    1.4744    3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    4.2403   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.6899    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6092    2.9359    3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    5.4789   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    1.0110    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608    4.4971   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    3.8682    4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6186    3.6532    6.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3297    6.0398   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1865    5.0633    5.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    5.2601   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.8425   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508    4.9007   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749    6.1298    6.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    4.7166    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -3.0618   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4483   -3.0051   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5398   -2.3372    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.3534    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.8616    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
76783

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
520

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
38

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAgIAACQCAAAAAAAABAAAAEAAAAAAAIgAAACAAAEAAAgAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl 3-(3-hexadecoxy-3-oxo-propyl)sulfanylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-hexadecoxy-3-oxopropyl)thio]propanoic acid hexadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl 3-(3-hexadecoxy-3-oxopropyl)sulfanylpropanoate

>  <PUBCHEM_IUPAC_NAME>
hexadecyl 3-(3-hexadecoxy-3-oxopropyl)sulfanylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl 3-(3-hexadecoxy-3-oxidanylidene-propyl)sulfanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3-cetyloxy-3-keto-propyl)thio]propionic acid cetyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(39)31-35-43-36-32-38(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IXDBUVCZCLQKJF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
16

>  <PUBCHEM_EXACT_MASS>
626.53078201

>  <PUBCHEM_MOLECULAR_FORMULA>
C38H74O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
627.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
77.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.53078201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
