55539131
  -OEChem-05112417182D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -4.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -4.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55539131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADATh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1hH46cec3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[[2-furanyl(oxo)methyl]amino]-1-oxobutyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[4-(furan-2-ylcarbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O5S/c1-25-19(24)16-12-6-2-3-8-14(12)27-18(16)21-15(22)9-4-10-20-17(23)13-7-5-11-26-13/h5,7,11H,2-4,6,8-10H2,1H3,(H,20,23)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
GXPABZXJHRZCJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
390.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCNC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCNC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.12494298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
1  16  8
12  14  8
12  15  8
15  16  8
24  25  8
25  26  8
26  27  8
5  24  8
5  27  8

$$$$