55755208
  -OEChem-04242420572D

 50 52  0     0  0  0  0  0  0999 V2000
    7.7329    3.0116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    1.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    2.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    4.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529    5.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    6.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129    5.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    2.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    4.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    4.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    6.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    5.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    4.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5958    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 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  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
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55755208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADASh2AIyj4LABEiMAqHSWAKDCIBlKBkIiBHGzMgPJjrktb+HOarmxBH66ceYfw5ugAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[5-[(2-methoxyphenoxy)methyl]-2-furanyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-[(2-methoxyphenoxy)methyl]-2-furoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO6S/c1-12-13(2)29-20(18(12)21(24)26-4)22-19(23)17-10-9-14(28-17)11-27-16-8-6-5-7-15(16)25-3/h5-10H,11H2,1-4H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BJHFENNSBHSLKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
415.10895856

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.10895856

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  11  8
15  20  8
17  21  8
2  15  8
2  17  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  10  8
9  12  8

$$$$