19653616
  -OEChem-05042401442D

 51 53  0     1  0  0  0  0  0999 V2000
    3.2601   -0.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.6271    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2100    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    3.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    3.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    3.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854    4.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    5.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    5.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    5.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19653616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAABwAAAHgQQAAAADBTh2AYziYLABAiMAiDSSACDAIBlCBkIiJEITMiKJjrgtZmHMYhu0AN46WeY2OKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-methyl-4-phenyl-2-(tetrahydrofuran-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-[[(2-oxolanylmethylamino)-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-2-(oxolan-2-ylmethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-2-(oxolan-2-ylmethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-2-(oxolan-2-ylmethylcarbamothioylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-4-phenyl-2-(tetrahydrofurfurylthiocarbamoylamino)thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O3S2/c1-3-24-19(23)17-16(14-8-5-4-6-9-14)13(2)27-18(17)22-20(26)21-12-15-10-7-11-25-15/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H2,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QKELSHABRXVJNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
404.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3CCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NCC3CCCO3

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.12283498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
14  16  8
14  17  8
15  16  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  12  3

$$$$