2235477
  -OEChem-05102422572D

 39 40  0     0  0  0  0  0  0999 V2000
    4.9889    2.6767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -0.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2235477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABkAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgYYAAAADgKB2CAzAcLiAAiMAiFSEACDAIAkDBteqBkABsiIIDKhlxGEIQBwgQIojQcYiICOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(3-chlorobenzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]carbamothioyl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(3-chlorobenzothiophene-2-carbonyl)amino]thiocarbamoyl]-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16ClN3O2S2/c1-15(2,3)13(21)17-14(22)19-18-12(20)11-10(16)8-6-4-5-7-9(8)23-11/h4-7H,1-3H3,(H,18,20)(H2,17,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RKSHHRQYBVRBSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
369.0372468

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16ClN3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C2=CC=CC=C2S1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C2=CC=CC=C2S1)Cl

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.0372468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  15  8
14  17  8
14  19  8
15  20  8
16  17  8
19  22  8
2  15  8
2  16  8
20  23  8
22  23  8

$$$$