
 CHEMBL3640008

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2392   -2.3721   -1.3156 C   0  0  0  0  0
   -2.1438   -3.1917   -0.6208 C   0  0  0  0  0
   -0.8985   -2.4833   -0.5483 O   0  0  0  0  0
   -1.0282   -1.1905    0.0880 C   0  0  0  0  0
   -2.1380   -0.3734   -0.6330 C   0  0  0  0  0
   -3.4460   -1.0614   -0.6730 N   0  0  0  0  0
   -1.1256   -1.3142    1.6078 C   0  0  0  0  0
   -0.5055   -2.3909    2.2636 C   0  0  0  0  0
   -0.5281   -2.5052    3.6582 C   0  0  0  0  0
   -1.1399   -1.5280    4.4455 C   0  0  0  0  0
   -1.7652   -0.4574    3.8003 C   0  0  0  0  0
   -1.7456   -0.3414    2.4045 C   0  0  0  0  0
   -1.1946   -1.5955    5.8506 N   0  0  0  0  0
   -0.3267   -2.2584    6.7253 C   0  0  0  0  0
   -0.8819   -2.8516    7.7958 N   0  0  0  0  0
   -0.0512   -3.4803    8.6646 C   0  0  0  0  0
    1.3310   -3.5421    8.5336 C   0  0  0  0  0
    1.9102   -2.9054    7.4403 C   0  0  0  0  0
    1.0500   -2.2540    6.5325 C   0  0  0  0  0
    3.3805   -2.8640    7.1443 C   0  0  0  0  0
    3.6742   -3.4994    5.9733 F   0  0  0  0  0
    3.8276   -1.5851    6.9838 F   0  0  0  0  0
    4.1988   -3.4168    8.0747 F   0  0  0  0  0
    2.2139   -4.4000    9.7328 Cl  0  0  0  0  0
   -2.9698   -2.2102   -2.3667 H   0  0  0  0  0
   -4.1816   -2.9303   -1.3065 H   0  0  0  0  0
   -1.9608   -4.1114   -1.1866 H   0  0  0  0  0
   -2.4584   -3.4885    0.3854 H   0  0  0  0  0
   -0.0774   -0.6751   -0.1012 H   0  0  0  0  0
   -2.2669    0.6167   -0.1863 H   0  0  0  0  0
   -1.8236   -0.1958   -1.6699 H   0  0  0  0  0
   -3.7459   -1.2252    0.2900 H   0  0  0  0  0
    0.0028   -3.1617    1.6861 H   0  0  0  0  0
   -0.0663   -3.3783    4.1120 H   0  0  0  0  0
   -2.2473    0.3207    4.3888 H   0  0  0  0  0
   -2.2136    0.5364    1.9669 H   0  0  0  0  0
   -2.1431   -1.7315    6.1893 H   0  0  0  0  0
   -0.5563   -3.9524    9.5040 H   0  0  0  0  0
    1.4692   -1.7277    5.6757 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3640008

>  <PubChem CID>
68325622

>  <Formula>
C16H15ClF3N3O

>  <Molecular Weight>
357.761000

>  <IUPAC Name>
5-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyridin-2-amine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C(=C3)C(F)(F)F)Cl

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NC=C(C(=C3)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C16H15ClF3N3O/c17-13-8-22-15(7-12(13)16(18,19)20)23-11-3-1-10(2-4-11)14-9-21-5-6-24-14/h1-4,7-8,14,21H,5-6,9H2,(H,22,23)/t14-/m1/s1

>  <InChI Key>
DBGUEDAIQPJBQO-CQSZACIVSA-N

