67399796
  -OEChem-05132400392D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.7859    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 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67399796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACB2AAxgYLAAAicBiFSUACjAIBlCBkIiBEARMiIoDLglZGEIQhohSJoya8YiMCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-oxomethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O2S/c18-10-13-12-8-4-5-9-14(12)23-16(13)20-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RTRACLHTYFFZCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
325.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.08849790

> <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>
1  12  8
1  14  8
11  12  8
11  13  8
13  14  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$