4173036
  -OEChem-06191320402D

 47 49  0     0  0  0  0  0  0999 V2000
    6.3301   -0.5466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    5.6453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    7.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    6.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    2.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    3.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3088    6.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    7.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    6.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  2  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 23  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4173036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQYAAAACAzF0gayx4LABEiuACVyUACTCIBtKhBaiJmfbMgOZzLktbudMShl3hX46Ye4YAwAAEAACAAAEAAAgAAQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[5-[2-(2,4-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5-[2-[(2,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[5-[[2-(2,4-dimethoxyanilino)-2-keto-ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O5S2/c1-25-11-5-6-12(13(8-11)26-2)20-15(23)10-29-18-22-21-16(27-18)9-19-17(24)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WVSLUMZYFBCEON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
434.071862

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
434.48932

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)CNC(=O)C3=CC=CS3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)CNC(=O)C3=CC=CS3)OC

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.071862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  21  8
11  23  8
12  13  8
12  14  8
13  15  8
14  17  8
15  16  8
16  17  8
2  24  8
2  28  8
24  25  8
25  27  8
27  28  8
4  21  8
4  23  8

$$$$