55537636
  -OEChem-05062401222D

 44 47  0     0  0  0  0  0  0999 V2000
    4.6783    0.2754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.7859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    0.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    1.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    1.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -0.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 25  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 23  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55537636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQBAAAAAAAAAAAAAAABgASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADgCB2AgwgYLAAAicBiFSUACjAIBhCBkIiBEARIgIoDLglZGEIAhghADoyA8YiMCPgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1-(4-fluorophenyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-fluorophenyl)-1-cyclobutanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1-(4-fluorophenyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN2OS/c21-14-8-6-13(7-9-14)20(10-3-11-20)19(24)23-18-16(12-22)15-4-1-2-5-17(15)25-18/h6-9H,1-5,10-11H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KBANAUXQNARNQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
354.12021257

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3(CCC3)C4=CC=C(C=C4)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3(CCC3)C4=CC=C(C=C4)F)C#N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.12021257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
1  16  8
10  12  8
10  13  8
12  22  8
13  23  8
14  16  8
14  21  8
15  21  8
22  24  8
23  24  8

$$$$