3216691
  -OEChem-05142410452D

 53 55  0     1  0  0  0  0  0999 V2000
    6.2731    2.7778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    1.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    1.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -1.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    4.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 28  3  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 53  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3216691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAaIAAAAwAAAAAAAAAAABwAAAHgQQAAAACCzF0Aayx4PABAjMGCVSUACDCIAhKhBIiJmPbIgOZzLktbuVMChl1hX46Ae4aAwAAEAACAAAEAAAgAAQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(cyclopentylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2-propynamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-<I>N</I>-(2,4-dimethoxyphenyl)prop-2-ynamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(cyclopentylamino)-2-oxidanylidene-1-thiophen-2-yl-ethyl]-N-(2,4-dimethoxyphenyl)prop-2-ynamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(cyclopentylamino)-2-keto-1-(2-thienyl)ethyl]-N-(2,4-dimethoxyphenyl)propiolamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O4S/c1-4-20(25)24(17-12-11-16(27-2)14-18(17)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-15,21H,5-6,8-9H2,2-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IIZSMPAYISCGST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
412.14567842

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.14567842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
1  22  8
14  13  3
15  17  8
16  19  8
16  20  8
17  21  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8

$$$$