17141525
  -OEChem-05072405362D

 56 58  0     1  0  0  0  0  0999 V2000
    4.6783   -0.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.5911    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419   -2.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -2.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -3.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17141525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADBSh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJjrktZuGOajuwRNo6eeY3OLOoAAAAAAAAABAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(4-sec-butoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[(4-butan-2-yloxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(4-butan-2-yloxyphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-sec-butoxybenzoyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4S2/c1-4-13(2)28-15-11-9-14(10-12-15)19(25)23-22(29)24-20-18(21(26)27-3)16-7-5-6-8-17(16)30-20/h9-13H,4-8H2,1-3H3,(H2,23,24,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OPPJBIKYXGQZJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
446.13339966

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.13339966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
1  16  8
12  14  8
12  15  8
15  16  8
19  21  3
23  27  8
23  28  8
25  29  8
25  30  8
27  29  8
28  30  8

$$$$