3202868
  -OEChem-04252400162D

 59 62  0     1  0  0  0  0  0999 V2000
   10.5584    0.1567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   -1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8441   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 41  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3202868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAaIAAAAwYAAAAAAAAAAB0AAAHgQQAAAADCjF2ASywYPAAAiMAiVSUACDAIAhChBIiJmIZIgIYDLglbGUIAhglgDoyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopentyl-2-(o-tolyl)-2-(N-[2-(2-thienyl)acetyl]anilino)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopentyl-2-(2-methylphenyl)-2-(N-(1-oxo-2-thiophen-2-ylethyl)anilino)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclopentyl-2-(2-methylphenyl)-2-(<I>N</I>-(2-thiophen-2-ylacetyl)anilino)acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopentyl-2-(2-methylphenyl)-2-(N-(2-thiophen-2-ylacetyl)anilino)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopentyl-2-(2-methylphenyl)-2-[phenyl(2-thiophen-2-ylethanoyl)amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopentyl-2-(o-tolyl)-2-(N-[2-(2-thienyl)acetyl]anilino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O2S/c1-19-10-5-8-16-23(19)25(26(30)27-20-11-6-7-12-20)28(21-13-3-2-4-14-21)24(29)18-22-15-9-17-31-22/h2-5,8-10,13-17,20,25H,6-7,11-12,18H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FADIBWWIESEOCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
432.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC=CC=C3)C(=O)CC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(C(=O)NC2CCCC2)N(C3=CC=CC=C3)C(=O)CC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.18714931

> <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
12  11  3
13  14  8
13  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

$$$$