1222720
  -OEChem-05122416302D

 48 51  0     0  0  0  0  0  0999 V2000
    2.3660    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    4.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    3.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    4.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    4.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    2.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119   -0.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  2  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1222720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB9AAAHgQUAAAADAyF3gKyjZLQBAitA6XyWgCDAIBlKBkomDEkTNoIJr7o9ZuEMchm5Bno6UeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-16)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BEOZAXAVDAIVNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
418.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
11  13  8
11  15  8
12  18  8
12  19  8
17  22  8
17  23  8
18  24  8
19  25  8
2  15  8
2  7  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
7  13  8
8  16  8
8  9  8
9  10  8

$$$$