17586266
  -OEChem-04182420412D

 56 59  0     0  0  0  0  0  0999 V2000
    5.6783   -0.8724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2564   -1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5983   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4643   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445    0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    3.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    3.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5335   -3.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0307   -3.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
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 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17586266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAsSAAAAAAAAEgB4AAAHgQQAAAADETh2AYzjYPABEiMAqnS2AKDCIBlKBkIiBHOTMiOZjrktb+XGajuxhP46eeYfx5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-furoyl)piperazine-1-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O6S/c1-21(2)11-13-15(12-30-21)31-17(16(13)19(26)28-3)22-20(27)24-8-6-23(7-9-24)18(25)14-5-4-10-29-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RCPYAKUUYNZYIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
447.14640670

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CCN(CC3)C(=O)C4=CC=CO4)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.14640670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  23  8
13  14  8
13  16  8
16  23  8
27  28  8
28  30  8
30  31  8
7  27  8
7  31  8

$$$$