53377399
  -OEChem-05181303232D

 50 52  0     1  0  0  0  0  0999 V2000
    6.4103   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADhSh2AIziYLABgiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGcYhuwQNo+eeY/G7PgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[benzamido(sulfanylidene)methyl]amino]-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-tert-butyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)-5-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O4S2/c1-20(2,3)14-9-12-13(10-26-14)28-17(15(12)18(24)25)22-19(27)21-16(23)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,24,25)(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZFCKCMYWAFSXOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
418.102099

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.52968

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.102099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  19  8
12  16  8
12  18  8
18  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
10  9  3

$$$$