43421993
  -OEChem-05122406552D

 35 37  0     0  0  0  0  0  0999 V2000
    5.2152   -1.6637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950   -0.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    3.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43421993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAFgB4AAAHgQQAAAADATh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1BH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(furan-2-ylcarbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O4S/c1-19-14(18)11-8-4-5-15-7-10(8)21-13(11)16-12(17)9-3-2-6-20-9/h2-3,6,15H,4-5,7H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MROYRDCEPHUBRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
306.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCNC2)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCNC2)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
13  14  8
17  18  8
18  20  8
20  21  8
4  17  8
4  21  8
8  10  8
8  13  8

$$$$