46916262
  -OEChem-04262400172D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6783   -1.7060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    3.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    3.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    3.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -4.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -2.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  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>
46916262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADESh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYvAqOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 2-(benzoylcarbamothioylamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UUYPYICSTHVWIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
418.10209953

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)C1=C(SC2=C1CCOC2)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1=C(SC2=C1CCOC2)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.10209953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
1  16  8
12  16  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  11  8
9  12  8

$$$$