45035207
  -OEChem-04182408462D

 50 52  0     0  0  0  0  0  0999 V2000
    6.6974    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -0.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -1.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -0.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    0.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    3.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    4.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45035207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOJjrktb+HOajmxBH46ceY3+KOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(dimethylamino)methyl]-2-[[2-furanyl(oxo)methyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-[(dimethylamino)methyl]-2-(furan-2-ylcarbonylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(dimethylamino)methyl]-2-(2-furoylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O4S/c1-4-26-21(25)18-17(14-9-6-5-7-10-14)16(13-23(2)3)28-20(18)22-19(24)15-11-8-12-27-15/h5-12H,4,13H2,1-3H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QUCGDXKCQKXMJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
398.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)CN(C)C)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)CN(C)C)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  9  8
11  12  8
13  15  8
13  16  8
15  19  8
16  20  8
19  22  8
20  22  8
24  25  8
25  27  8
27  28  8
4  24  8
4  28  8
8  11  8
8  9  8

$$$$