
 CHEMBL1257182

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.6804    4.0247   -1.3472 C   0  0  0  0  0
    1.2909    3.3112   -2.6456 C   0  0  0  0  0
    0.9720    1.8340   -2.3887 C   0  0  0  0  0
    2.0362    1.2175   -1.5354 C   0  0  0  0  0
    2.9230    1.9041   -0.7248 C   0  0  0  0  0
    2.9342    3.4111   -0.7014 C   0  0  0  0  0
    3.8410    0.9921   -0.0610 C   0  0  0  0  0
    3.6027   -0.3230   -0.4575 C   0  0  0  0  0
    2.2702   -0.4571   -1.4977 S   0  0  0  0  0
    4.3406   -1.4412   -0.0884 N   0  0  0  0  0
    4.1397   -2.7547   -0.4837 C   0  0  0  0  0
    3.2231   -3.1948   -1.1747 O   0  0  0  0  0
    5.2422   -3.6852   -0.0347 C   0  0  0  0  0
    5.2299   -3.8919    1.3987 N   0  0  0  0  0
    4.8988   -5.0357    2.0591 C   0  0  0  0  0
    5.1750   -4.8129    3.3944 C   0  0  0  0  0
    5.6658   -3.4666    3.4439 C   0  0  0  0  0
    5.6990   -2.9253    2.2056 N   0  0  0  0  0
    6.1243   -2.6906    4.6582 C   0  0  0  0  0
    7.3350   -2.0971    4.4531 F   0  0  0  0  0
    5.2591   -1.6946    4.9935 F   0  0  0  0  0
    6.2837   -3.4621    5.7678 F   0  0  0  0  0
    5.0318   -5.7816    4.5223 C   0  0  0  0  0
    4.0356   -5.2763    5.4644 N   0  0  0  0  0
    2.6515   -5.6307    5.0476 C   0  0  0  0  0
    2.3727   -5.9709    6.5254 C   0  0  0  0  0
    3.8891   -6.2247    6.6019 C   0  0  0  0  0
    4.9406    1.3209    0.8458 C   0  0  0  0  0
    5.9612    0.6454    0.9359 O   0  0  0  0  0
    4.7572    2.3926    1.6697 N   0  0  0  0  0
    0.8416    3.9641   -0.6416 H   0  0  0  0  0
    1.8552    5.0889   -1.5423 H   0  0  0  0  0
    2.1161    3.3934   -3.3647 H   0  0  0  0  0
    0.4207    3.8005   -3.0970 H   0  0  0  0  0
    0.8792    1.3116   -3.3478 H   0  0  0  0  0
    0.0085    1.7508   -1.8710 H   0  0  0  0  0
    3.0038    3.7946    0.3191 H   0  0  0  0  0
    3.8237    3.7547   -1.2443 H   0  0  0  0  0
    5.1233   -1.2572    0.5471 H   0  0  0  0  0
    6.2212   -3.2834   -0.3171 H   0  0  0  0  0
    5.1214   -4.6580   -0.5237 H   0  0  0  0  0
    4.5193   -5.9059    1.5391 H   0  0  0  0  0
    6.0041   -5.8684    5.0238 H   0  0  0  0  0
    4.7905   -6.7822    4.1388 H   0  0  0  0  0
    2.5531   -6.4924    4.3753 H   0  0  0  0  0
    2.0673   -4.7980    4.6459 H   0  0  0  0  0
    2.0313   -5.1206    7.1273 H   0  0  0  0  0
    1.7281   -6.8325    6.7134 H   0  0  0  0  0
    4.3721   -5.9047    7.5295 H   0  0  0  0  0
    4.1696   -7.2665    6.3974 H   0  0  0  0  0
    3.8245    2.7194    1.8721 H   0  0  0  0  0
    5.4537    2.5020    2.3948 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257182

>  <PubChem CID>
52942855

>  <Formula>
C19H22F3N5O2S

>  <Molecular Weight>
441.473000

>  <IUPAC Name>
2-[[2-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C=C(C(=N3)C(F)(F)F)CN4CCC4)C(=O)N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C=C(C(=N3)C(F)(F)F)CN4CCC4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C19H22F3N5O2S/c20-19(21,22)16-11(8-26-6-3-7-26)9-27(25-16)10-14(28)24-18-15(17(23)29)12-4-1-2-5-13(12)30-18/h9H,1-8,10H2,(H2,23,29)(H,24,28)

>  <InChI Key>
CFTGBZNNRAGCKX-UHFFFAOYSA-N

