1130125
  -OEChem-05042406242D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.9774    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 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 12 32  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1130125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADACB2AAxiYLAAgiMAiHSWACDAIBlCBkIiBEATMiIJjrglZGEcYhuwQNo2eeYyOCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[benzamido(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O3S2/c20-14(10-6-2-1-3-7-10)18-17(23)19-15-13(16(21)22)11-8-4-5-9-12(11)24-15/h1-3,6-7H,4-5,8-9H2,(H,21,22)(H2,18,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AKKSUUAPTQRECG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
360.06023472

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.06023472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$