56692438
  -OEChem-05092412342D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783    0.0074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 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>
56692438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACF2ACwgYLAAAicBiFSUACjAIBlCBkIiBEARMgIoDLglZGEIQhglADoyY8YiMCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl] benzenecarbothioate

> <PUBCHEM_IUPAC_CAS_NAME>
benzenecarbothioic acid S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] benzenecarbothioate

> <PUBCHEM_IUPAC_NAME>
S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] benzenecarbothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl] benzenecarbothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiobenzoic acid S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2S2/c19-10-14-13-8-4-5-9-15(13)24-17(14)20-16(21)11-23-18(22)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OZGMKZMMNNRWCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
356.06532010

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.06532010

> <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  12  8
1  14  8
11  12  8
11  13  8
13  14  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$