51269916
  -OEChem-04162403392D

 42 43  0     0  0  0  0  0  0999 V2000
    4.5823   -1.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443   -0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456   -2.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656   -1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100    1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -4.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.9983    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 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  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 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51269916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajmxhH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-5-(methylcarbamoyl)-2-[(3-methyl-2-furoyl)amino]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O5S/c1-5-22-16(21)10-9(3)12(14(20)17-4)24-15(10)18-13(19)11-8(2)6-7-23-11/h6-7H,5H2,1-4H3,(H,17,20)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IXNPRNUILJILDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
350.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)NC)NC(=O)C2=C(C=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)NC)NC(=O)C2=C(C=CO2)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.09364285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
17  18  8
18  19  8
19  22  8
3  17  8
3  22  8
9  10  8
9  12  8

$$$$