67863332
  -OEChem-04262409172D

 85 85  0     0  0  0  0  0  0999 V2000
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    8.9282   -8.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2583    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4675   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67863332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADAjF2ASywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethylsulfanyl-3-(heptadecanoylamino)-N-(2-methylsulfanylethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(ethylthio)-N-[2-(methylthio)ethyl]-3-(1-oxoheptadecylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethylsulfanyl-3-(heptadecanoylamino)-<I>N</I>-(2-methylsulfanylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-ethylsulfanyl-3-(heptadecanoylamino)-N-(2-methylsulfanylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethylsulfanyl-3-(heptadecanoylamino)-N-(2-methylsulfanylethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(ethylthio)-3-(heptadecanoylamino)-N-[2-(methylthio)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50N2O2S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)31-26-24-25(20-21-27(26)35-5-2)29(33)30-22-23-34-3/h20-21,24H,4-19,22-23H2,1-3H3,(H,30,33)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
POAABLGJRBKPAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
522.33137119

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
522.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)NC1=C(C=CC(=C1)C(=O)NCCSC)SCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)NC1=C(C=CC(=C1)C(=O)NCCSC)SCC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.33137119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  28  8
26  27  8
27  29  8
28  29  8

$$$$