56832448
  -OEChem-04262401422D

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    9.0327   -1.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5109   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4221   -0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    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
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9781   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1275   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
  4 16  2  0  0  0  0
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  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56832448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADKjF2AyywYPAAAiMAiVSUACDAIAhChBIiBmIZIgIYDLglbGUIAhglgDoyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-(3-fluoro-N-(1-oxo-2-thiophen-2-ylethyl)anilino)-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-2-(3-fluoro-<I>N</I>-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-[(3-fluorophenyl)-(2-thiophen-2-ylethanoyl)amino]-2-(2-methylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27FN2O2S/c1-17-9-5-6-13-21(17)23(24(30)27-25(2,3)4)28(19-11-7-10-18(26)15-19)22(29)16-20-12-8-14-31-20/h5-15,23H,16H2,1-4H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
PAZJBVFXRYEEQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
438.17772744

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(C(=O)NC(C)(C)C)N(C2=CC(=CC=C2)F)C(=O)CC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(C(=O)NC(C)(C)C)N(C2=CC(=CC=C2)F)C(=O)CC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.17772744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  25  8
1  31  8
10  14  8
10  17  8
14  19  8
15  22  8
15  23  8
17  21  8
19  24  8
21  24  8
22  26  8
23  27  8
25  29  8
26  28  8
27  28  8
29  30  8
30  31  8
8  9  3

$$$$