3202944
  -OEChem-05102412112D

 60 63  0     1  0  0  0  0  0999 V2000
    3.4782    1.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 N   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
   10.5584    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -0.9524    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
    7.0468    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    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
    6.1808    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2500    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
    2.6691    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249   -0.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0600    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    1.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -0.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291   -0.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359   -1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -3.7500    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 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 42  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3202944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAaIAAAAwYAAAAAAAAAAB0AAAHgQQAAAADCzF2Aayx4PABAiMAiVSUACDCIAhKhBIiJmObIgMZjLktbuUMChm1hno6AeY2IOOAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopentyl-2-(3-methoxy-N-[2-(2-thienyl)acetyl]anilino)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopentyl-2-(3-methoxy-N-(1-oxo-2-thiophen-2-ylethyl)anilino)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclopentyl-2-(3-methoxy-<I>N</I>-(2-thiophen-2-ylacetyl)anilino)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopentyl-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopentyl-2-[(3-methoxyphenyl)-(2-thiophen-2-ylethanoyl)amino]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopentyl-2-(3-methoxy-N-[2-(2-thienyl)acetyl]anilino)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O3S/c1-31-22-14-7-13-21(17-22)28(24(29)18-23-15-8-16-32-23)25(19-9-3-2-4-10-19)26(30)27-20-11-5-6-12-20/h2-4,7-10,13-17,20,25H,5-6,11-12,18H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YOVSSURQEFCQPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCC3)C(=O)CC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCC3)C(=O)CC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
13  12  3
14  17  8
14  18  8
15  20  8
15  21  8
17  22  8
18  23  8
20  26  8
21  27  8
22  24  8
23  24  8
25  29  8
26  28  8
27  28  8
29  30  8
30  31  8

$$$$