1067699
  -OEChem-04182423162D

 50 52  0     0  0  0  0  0  0999 V2000
    5.6783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  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
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  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
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  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>
1067699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADESh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeY/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O4S2/c1-4-25-18(24)15-13-10-20(2,3)26-11-14(13)28-17(15)22-19(27)21-16(23)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JDASTVRHVYWPRX-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>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)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  12  8
1  17  8
11  12  8
11  16  8
16  17  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$