25102684
  -OEChem-04242409342D

 56 57  0     0  0  0  0  0  0999 V2000
    5.0649   -2.4487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -5.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    4.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -2.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    4.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    7.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    5.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -4.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -5.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -5.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7272   -6.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -5.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    3.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    3.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -7.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -7.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -7.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    4.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    6.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 27  2  0  0  0  0
  8 32  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 41  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 34  3  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 31  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25102684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAih2AYyyYLABAicBiXSWAKDAIBlChkIiJFIbMgKpjrgtZ2HMYhm1gH46ceY3yOeiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[[4-[(2-cyano-1-oxoethyl)amino]phenyl]-oxomethoxy]-1-oxoethyl]amino]-4-methyl-5-(methylcarbamoyl)-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-[4-(2-cyanoethanoylamino)phenyl]carbonyloxyethanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O7S/c1-4-32-22(31)17-12(2)18(19(29)24-3)34-20(17)26-16(28)11-33-21(30)13-5-7-14(8-6-13)25-15(27)9-10-23/h5-8H,4,9,11H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BOEDMJQTMFYUNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
486.12092023

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
486.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)NC)NC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)NC)NC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.12092023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  15  8
1  16  8
13  14  8
13  16  8
14  15  8
22  25  8
22  26  8
24  28  8
24  29  8
25  28  8
26  29  8

$$$$