23850013
  -OEChem-05082414462D

 48 49  0     1  0  0  0  0  0999 V2000
    6.1783   -2.8833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.2148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    1.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -4.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.3476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    3.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    4.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  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 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23850013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQAAAADEzh2AYDyYLABAiMAiTSSACDAIAlCBkIiJUITMiIJjrgtZiGEYxu0ANo6WeY/PuOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(allylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-6-methyl-3-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(allylthiocarbamoylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-13-11-10-22-17(4,6-2)9-12(11)24-14(13)15(20)21-7-3/h5H,1,6-10H2,2-4H3,(H2,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CEIVZIOJPBDWPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
368.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.12283498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  17  8
11  12  8
12  15  8
15  17  8
8  14  3

$$$$