17314473
  -OEChem-05052407262D

 62 64  0     0  0  0  0  0  0999 V2000
    4.8556    4.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    4.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    2.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    6.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    5.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    5.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    6.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    4.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    5.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    6.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    6.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -3.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -3.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    6.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    7.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -5.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    4.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    5.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    5.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -6.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -6.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    7.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    5.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -7.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 35  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 34  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 36  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17314473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJjrktZuGOajuwRNo6eeY/yrOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[(4-benzyloxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-[[[[oxo-(4-phenylmethoxyphenyl)methyl]amino]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 3-methyl-5-[(4-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 3-methyl-5-[(4-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 3-methyl-5-[(4-phenylmethoxyphenyl)carbonylcarbamothioylamino]thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(4-benzoxybenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N2O6S2/c1-4-32-24(30)20-16(3)21(25(31)33-5-2)36-23(20)28-26(35)27-22(29)18-11-13-19(14-12-18)34-15-17-9-7-6-8-10-17/h6-14H,4-5,15H2,1-3H3,(H2,27,28,29,35)

> <PUBCHEM_IUPAC_INCHIKEY>
XTKDFJPUCMYFCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
526.12322890

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
526.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.12322890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  13  8
1  14  8
11  12  8
11  14  8
12  13  8
19  24  8
19  25  8
20  26  8
20  27  8
23  30  8
23  31  8
24  26  8
25  27  8
30  33  8
31  34  8
33  36  8
34  36  8

$$$$