
 CHEMBL3764191

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.7438   -2.4179    1.3673 C   0  0  0  0  0
    4.6013   -1.9436    2.1005 N   0  0  0  0  0
    4.6045   -1.0466    3.1476 C   0  0  0  0  0
    3.3645   -0.9225    3.5899 N   0  0  0  0  0
    2.5416   -1.7054    2.8219 N   0  0  0  0  0
    3.2899   -2.3027    1.9281 C   0  0  0  0  0
    2.7349   -3.3844    0.7004 S   0  0  0  0  0
    0.9605   -3.4970    1.0990 C   0  0  0  0  0
    0.3124   -4.5154    0.1619 C   0  0  0  0  0
   -1.1771   -4.7207    0.4801 C   0  0  0  0  0
   -1.8245   -5.6317   -0.4790 N   0  0  0  0  0
   -1.3316   -7.0242   -0.4147 C   0  0  0  0  0
   -1.7841   -7.7733    0.8452 C   0  0  0  0  0
   -3.2088   -7.8315    0.9211 O   0  0  0  0  0
   -3.8025   -6.5193    0.9031 C   0  0  0  0  0
   -3.2983   -5.6721   -0.3018 C   0  0  0  0  0
   -5.3123   -6.6892    0.8369 C   0  0  0  0  0
   -5.8877   -7.7556    0.1260 C   0  0  0  0  0
   -7.2733   -7.9028    0.0442 C   0  0  0  0  0
   -8.1216   -6.9789    0.6664 C   0  0  0  0  0
   -7.5521   -5.9059    1.3697 C   0  0  0  0  0
   -6.1630   -5.7613    1.4533 C   0  0  0  0  0
   -9.6212   -7.1245    0.5876 C   0  0  0  0  0
  -10.2000   -7.2425    1.8147 F   0  0  0  0  0
  -10.2180   -6.0520   -0.0038 F   0  0  0  0  0
  -10.0295   -8.2139   -0.1219 F   0  0  0  0  0
    5.7486   -0.2877    3.7556 C   0  0  0  0  0
    5.5337    0.5394    4.8418 C   0  0  0  0  0
    6.9623    1.3106    5.3792 S   0  0  0  0  0
    7.8868    0.5546    4.1583 C   0  0  0  0  0
    7.1199   -0.2700    3.3608 C   0  0  0  0  0
    5.4728   -3.2189    0.6787 H   0  0  0  0  0
    6.4740   -2.8162    2.0763 H   0  0  0  0  0
    6.1601   -1.5848    0.7961 H   0  0  0  0  0
    0.4949   -2.5134    0.9785 H   0  0  0  0  0
    0.8418   -3.8164    2.1400 H   0  0  0  0  0
    0.8481   -5.4664    0.2590 H   0  0  0  0  0
    0.4155   -4.1824   -0.8794 H   0  0  0  0  0
   -1.6655   -3.7397    0.4161 H   0  0  0  0  0
   -1.2956   -5.0633    1.5145 H   0  0  0  0  0
   -0.2442   -7.0760   -0.5173 H   0  0  0  0  0
   -1.7305   -7.5508   -1.2922 H   0  0  0  0  0
   -1.4186   -8.8046    0.8066 H   0  0  0  0  0
   -1.3872   -7.3223    1.7608 H   0  0  0  0  0
   -3.5379   -6.0297    1.8495 H   0  0  0  0  0
   -3.7090   -6.0968   -1.2285 H   0  0  0  0  0
   -3.7043   -4.6536   -0.2480 H   0  0  0  0  0
   -5.2488   -8.4887   -0.3661 H   0  0  0  0  0
   -7.6834   -8.7460   -0.5077 H   0  0  0  0  0
   -8.1945   -5.1747    1.8591 H   0  0  0  0  0
   -5.7515   -4.9186    2.0054 H   0  0  0  0  0
    4.5983    0.7291    5.3526 H   0  0  0  0  0
    8.9470    0.7525    4.0813 H   0  0  0  0  0
    7.5587   -0.8136    2.5373 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3764191

>  <PubChem CID>
127041673

>  <Formula>
C21H23F3N4OS2

>  <Molecular Weight>
468.557000

>  <IUPAC Name>
4-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C(=NN=C1SCCCN2CCOC(C2)C3=CC=C(C=C3)C(F)(F)F)C4=CSC=C4

>  <Isomeric SMILES>
CN1C(=NN=C1SCCCN2CCOC(C2)C3=CC=C(C=C3)C(F)(F)F)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C21H23F3N4OS2/c1-27-19(16-7-12-30-14-16)25-26-20(27)31-11-2-8-28-9-10-29-18(13-28)15-3-5-17(6-4-15)21(22,23)24/h3-7,12,14,18H,2,8-11,13H2,1H3

>  <InChI Key>
AGPVWRLINFFKSF-UHFFFAOYSA-N

