1107404
  -OEChem-05211316522D

 50 52  0     0  0  0  0  0  0999 V2000
    4.0421    0.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -0.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -5.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    2.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    2.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    5.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    6.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    0.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -5.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -6.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -6.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  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
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1107404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyB2AIyz4LABAiMAiXSWACDCIBlKhkIiBEGbMgMJjrktZuEMahm1BHo6ceY3wLOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[anilino(oxo)methyl]-2-[[(4-methoxyphenyl)-oxomethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(4-methoxyphenyl)carbonylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-(p-anisoylamino)-5-(phenylcarbamoyl)thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O5S/c1-13-17(22(27)29-3)21(24-19(25)14-9-11-16(28-2)12-10-14)30-18(13)20(26)23-15-7-5-4-6-8-15/h4-12H,1-3H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RHEUHGLFUSQIEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
424.109293

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4696

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(C=C2)OC)C(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(C=C2)OC)C(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.109293

> <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>
23

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  12  8
17  19  8
17  20  8
18  24  8
18  25  8
19  21  8
20  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
9  10  8
9  11  8

$$$$