
 CHEMBL3965933

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5368   -2.2579    0.5294 C   0  0  0  0  0
   -0.6257   -1.8767    1.4523 C   0  0  0  0  0
   -1.3733   -0.7109    0.7776 C   0  0  0  0  0
   -0.2558   -0.0836   -0.0846 C   0  0  0  0  0
    0.4941   -1.2870   -0.6418 C   0  0  0  0  0
   -0.6739    0.8382   -1.1234 N   0  0  0  0  0
    0.0587    1.9934   -1.3639 C   0  0  0  0  0
    0.9637    2.3592   -0.6231 O   0  0  0  0  0
   -0.3421    2.7586   -2.6015 C   0  0  0  0  0
    0.0352    4.1050   -2.7801 C   0  0  0  0  0
   -0.4363    4.7006   -3.9623 C   0  0  0  0  0
   -1.1915    3.9822   -4.8871 C   0  0  0  0  0
   -1.4921    2.6622   -4.6065 C   0  0  0  0  0
   -1.1021    2.0302   -3.4823 N   0  0  0  0  0
    0.8229    4.9041   -1.7592 C   0  0  0  0  0
    2.3322    4.7856   -1.7414 C   0  0  0  0  0
    1.6947    6.0832   -2.1265 C   0  0  0  0  0
   -2.5046   -1.1999   -0.0363 N   0  0  0  0  0
   -3.6132   -1.6355    0.7208 C   0  0  0  0  0
   -3.5902   -1.5857    2.0692 N   0  0  0  0  0
   -4.6677   -2.0785    2.7301 C   0  0  0  0  0
   -5.7734   -2.6150    2.0881 C   0  0  0  0  0
   -5.8206   -2.6624    0.7259 N   0  0  0  0  0
   -4.7292   -2.1738    0.0765 C   0  0  0  0  0
   -6.9146   -3.1601    2.9189 C   0  0  0  0  0
   -8.1073   -2.5525    2.6591 F   0  0  0  0  0
   -7.1226   -4.4952    2.7356 F   0  0  0  0  0
   -6.7220   -3.0089    4.2650 F   0  0  0  0  0
    1.4846   -2.1612    1.0729 H   0  0  0  0  0
    0.4605   -3.2945    0.1871 H   0  0  0  0  0
   -0.2200   -1.5364    2.4130 H   0  0  0  0  0
   -1.2509   -2.7501    1.6608 H   0  0  0  0  0
   -1.7273    0.0333    1.5024 H   0  0  0  0  0
    0.4190    0.4440    0.6032 H   0  0  0  0  0
   -0.0480   -1.7335   -1.4844 H   0  0  0  0  0
    1.4960   -1.0252   -0.9976 H   0  0  0  0  0
   -1.2527    0.5231   -1.8968 H   0  0  0  0  0
   -0.2188    5.7464   -4.1670 H   0  0  0  0  0
   -1.5403    4.4494   -5.8017 H   0  0  0  0  0
   -2.0771    2.0657   -5.3023 H   0  0  0  0  0
    0.3466    4.9743   -0.7802 H   0  0  0  0  0
    2.8085    4.7047   -0.7701 H   0  0  0  0  0
    2.8185    4.2027   -2.5147 H   0  0  0  0  0
    1.7532    6.9022   -1.4171 H   0  0  0  0  0
    1.7957    6.3925   -3.1593 H   0  0  0  0  0
   -2.8245   -0.4791   -0.6792 H   0  0  0  0  0
   -4.5984   -2.0266    3.8131 H   0  0  0  0  0
   -4.7648   -2.2491   -1.0052 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 24 48  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3965933

>  <PubChem CID>
118308193

>  <Formula>
C19H20F3N5O

>  <Molecular Weight>
391.398000

>  <IUPAC Name>
3-cyclopropyl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]pyridine-2-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(C(C1)NC(=O)C2=C(C=CC=N2)C3CC3)NC4=NC=C(N=C4)C(F)(F)F

>  <Isomeric SMILES>
C1C[C@@H]([C@H](C1)NC(=O)C2=C(C=CC=N2)C3CC3)NC4=NC=C(N=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H20F3N5O/c20-19(21,22)15-9-25-16(10-24-15)26-13-4-1-5-14(13)27-18(28)17-12(11-6-7-11)3-2-8-23-17/h2-3,8-11,13-14H,1,4-7H2,(H,25,26)(H,27,28)/t13-,14-/m0/s1

>  <InChI Key>
AFBKMNNXFDRXES-KBPBESRZSA-N

