53301937
  -OEChem-05231306122D

 46 48  0     0  0  0  0  0  0999 V2000
    5.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7454    0.0000 C   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
    2.5000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    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
   10.2619   -1.9774    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
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -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 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  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
  8 15  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  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADgCB2AAziYLAAgiMAiHSWACDAIBlCBkIiBEATMiIJjrglZGEcYhuwQNo2eeYyPCPgAAAAAAAAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylcarbamothioylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)-5,5-dimethyl-6,7-dihydro-4H-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3S2/c1-19(2)9-8-13-12(10-19)14(17(23)24)16(26-13)21-18(25)20-15(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,23,24)(H2,20,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NZZNWVHVNDSNKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
388.091535

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5037

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2=C(C1)C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.091535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  17  8
12  13  8
12  16  8
16  17  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$