24557892
  -OEChem-05132423202D

 45 47  0     0  0  0  0  0  0999 V2000
    4.6783   -3.3605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    3.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    4.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    0.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -3.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3090    2.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3120    4.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687    4.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  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 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24557892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajm1DH46ceY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(furan-2-carbonylamino)-2-oxo-ethyl] 2-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O6S/c1-10(21)19-17-15(11-5-2-3-7-13(11)27-17)18(24)26-9-14(22)20-16(23)12-6-4-8-25-12/h4,6,8H,2-3,5,7,9H2,1H3,(H,19,21)(H,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SXAPRHCCROLLFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
390.08855747

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC(=O)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC(=O)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.08855747

> <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  15  8
1  17  8
13  15  8
13  16  8
16  17  8
24  25  8
25  26  8
26  27  8
6  24  8
6  27  8

$$$$