26163787
  -OEChem-05072416492D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -3.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -3.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26163787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmEMYhu0QNo6WeYyOCOgAAAAAAQAAAAAAAAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[2-(o-tolyl)acetyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O3S2/c1-12-7-3-4-8-13(12)11-16(23)21-20(26)22-18-17(19(24)25-2)14-9-5-6-10-15(14)27-18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,21,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HOUJXGWTPVLZEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
402.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CC(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CC(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.10718492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
1  15  8
11  13  8
11  14  8
14  15  8
19  21  8
19  23  8
21  24  8
23  26  8
24  27  8
26  27  8

$$$$