
 SCHEMBL4154525

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.1605   -0.2609   -0.5572 C   0  0  0  0  0
    2.4431    0.6402    0.4501 C   0  0  0  0  0
    0.9425    0.7733    0.2001 C   0  0  0  0  0
    0.1229   -0.3916    0.7096 C   0  0  0  0  0
    0.5646   -1.7068    0.7627 C   0  0  0  0  0
    1.8634   -2.3032    0.2873 C   0  0  0  0  0
    2.4491   -1.5669   -0.9156 C   0  0  0  0  0
   -0.5637   -2.7317    1.5347 S   0  0  0  0  0
   -1.6905   -1.4758    1.7421 C   0  0  0  0  0
   -1.2463   -0.2814    1.2014 C   0  0  0  0  0
   -2.0976    0.9141    1.1993 C   0  0  0  0  0
   -2.7540    1.2543    2.1837 O   0  0  0  0  0
   -2.1977    1.7290   -0.0464 C   0  0  0  0  0
   -2.0182    1.1644   -1.3183 C   0  0  0  0  0
   -2.0552    1.9690   -2.4695 C   0  0  0  0  0
   -2.3202    3.3404   -2.3302 C   0  0  0  0  0
   -2.5443    3.8975   -1.0706 C   0  0  0  0  0
   -2.4837    3.0945    0.0686 C   0  0  0  0  0
   -1.7901    1.3865   -3.8370 C   0  0  0  0  0
   -2.8220    1.5858   -4.7008 F   0  0  0  0  0
   -0.6938    1.9399   -4.4262 F   0  0  0  0  0
   -1.5645    0.0439   -3.8218 F   0  0  0  0  0
   -2.8732   -1.7129    2.3562 N   0  0  0  0  0
    3.3286    0.3009   -1.4849 H   0  0  0  0  0
    4.1571   -0.4913   -0.1597 H   0  0  0  0  0
    2.9019    1.6355    0.3907 H   0  0  0  0  0
    2.6289    0.2805    1.4700 H   0  0  0  0  0
    0.6083    1.6823    0.7151 H   0  0  0  0  0
    0.7558    0.9192   -0.8695 H   0  0  0  0  0
    2.5847   -2.3266    1.1131 H   0  0  0  0  0
    1.6914   -3.3447   -0.0154 H   0  0  0  0  0
    3.1789   -2.2191   -1.4110 H   0  0  0  0  0
    1.6661   -1.3700   -1.6592 H   0  0  0  0  0
   -1.8337    0.0955   -1.4231 H   0  0  0  0  0
   -2.3547    3.9818   -3.2110 H   0  0  0  0  0
   -2.7593    4.9595   -0.9743 H   0  0  0  0  0
   -2.6512    3.5389    1.0484 H   0  0  0  0  0
   -2.9406   -2.5382    2.9447 H   0  0  0  0  0
   -3.3640   -0.9077    2.7505 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL4154525

>  <PubChem CID>
11660115

>  <Formula>
C17H16F3NOS

>  <Molecular Weight>
339.376000

>  <IUPAC Name>
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2=C(CC1)SC(=C2C(=O)C3=CC(=CC=C3)C(F)(F)F)N

>  <Isomeric SMILES>
C1CCC2=C(CC1)SC(=C2C(=O)C3=CC(=CC=C3)C(F)(F)F)N

>  <InChI Std. ID>
InChI=1S/C17H16F3NOS/c18-17(19,20)11-6-4-5-10(9-11)15(22)14-12-7-2-1-3-8-13(12)23-16(14)21/h4-6,9H,1-3,7-8,21H2

>  <InChI Key>
ADXPWQBJKRDAQO-UHFFFAOYSA-N

