16419785
  -OEChem-04272400442D

 54 57  0     0  0  0  0  0  0999 V2000
    5.6783   -0.6918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2564   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5983   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4643   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    0.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -2.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445    0.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -2.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5335   -3.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0307   -2.9540    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  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 49  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  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 31  1  0  0  0  0
 12 32  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  2  0  0  0  0
 16 25  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16419785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASJAAAAsSAAAAAAAAEgB4AAAHgQQAAAADETh2AYzhYPABEiMAqlS0AKDCIBlKBkIiBHOTMiOZjrk9b+XGajsxhP46eeYXxJOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-[2-furanyl(oxo)methyl]-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-4-(2-furoyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O5S/c1-20(2)10-12-14(11-29-20)30-17(15(12)16(21)25)22-19(27)24-7-5-23(6-8-24)18(26)13-4-3-9-28-13/h3-4,9H,5-8,10-11H2,1-2H3,(H2,21,25)(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LPHLQBSDRUOQBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
432.14674105

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.14674105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  29  8
29  30  8
6  27  8
6  30  8

$$$$