60401090
  -OEChem-05132422562D

 39 41  0     0  0  0  0  0  0999 V2000
    5.2382   -2.0758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1925   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -1.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -2.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272   -0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    1.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    2.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5909    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4537    1.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877    0.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60401090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAGAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADQSl2AKyjYLABEiMAqHSWAKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYXwJugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO4S/c1-3-20-16(19)13-11(10-5-6-10)8-22-15(13)17-14(18)12-7-4-9(2)21-12/h4,7-8,10H,3,5-6H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JJMDSYQYLBLBLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
319.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C3=CC=C(O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)C3=CC=C(O3)C

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
1  13  8
10  11  8
10  12  8
11  13  8
17  18  8
18  21  8
20  21  8
4  17  8
4  20  8

$$$$