69718183
  -OEChem-04262400322D

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    9.7942   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 N   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
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5622    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3267   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2522   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0123    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
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  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69718183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADgjF2ASywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcYiACPAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethyl-butyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]thio]-3,3-dimethylbutyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethylbutyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethylbutyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethyl-butyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,3-dimethyl-4-[[2-(pivaloylamino)phenyl]thio]butyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N2O2S/c1-23(2,3)22(28)26-19-13-9-10-14-20(19)29-17-24(4,5)15-16-25-21(27)18-11-7-6-8-12-18/h6-14H,15-17H2,1-5H3,(H,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WZAJHRXRKJUSKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
412.21844944

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.21844944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  14  8
13  20  8
14  21  8
20  22  8
21  24  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$