1748303
  -OEChem-05122423382D

 54 57  0     0  0  0  0  0  0999 V2000
    3.2601    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    4.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    3.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    4.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    4.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    3.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -0.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456   -0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   -1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -2.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1748303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB9AAAHgQUAAAADAyh3gIyjZLQBAitA6XyWgCDAIBlKBkomDEkTNoIJr7o9ZuGMchm5Bno6UeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-methyl-2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4-phenyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O4S/c1-4-30-25(29)21-20(17-11-7-5-8-12-17)16(3)32-24(21)26-23(28)19-15(2)31-27-22(19)18-13-9-6-10-14-18/h5-14H,4H2,1-3H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JHWIGFNRLAPJKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
446.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C3=C(ON=C3C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C3=C(ON=C3C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  10  8
1  11  8
12  18  8
12  19  8
13  16  8
13  20  8
18  22  8
19  23  8
2  20  8
2  7  8
21  26  8
21  27  8
22  25  8
23  25  8
26  29  8
27  30  8
29  31  8
30  31  8
7  16  8
8  11  8
8  9  8
9  10  8

$$$$