
 RIDOGREL

 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.9296   -0.9112    0.8470 C   0  0  0  0  0
    0.4608   -0.8909    0.7374 C   0  0  0  0  0
    1.0774   -0.0214   -0.1696 C   0  0  0  0  0
    0.2976    0.8299   -0.9623 C   0  0  0  0  0
   -1.1004    0.8362   -0.8376 C   0  0  0  0  0
   -1.7052   -0.0511    0.0677 C   0  0  0  0  0
   -1.9505    1.7853   -1.6455 C   0  0  0  0  0
   -2.8095    1.1312   -2.4760 F   0  0  0  0  0
   -2.7260    2.5853   -0.8620 F   0  0  0  0  0
   -1.2310    2.6250   -2.4399 F   0  0  0  0  0
    2.5660   -0.0029   -0.2910 C   0  0  0  0  0
    3.3010    1.0723   -0.2388 N   0  0  0  0  0
    2.5637    2.2334    0.0298 O   0  0  0  0  0
    3.4094    3.3706   -0.1530 C   0  0  0  0  0
    3.4263    3.7662   -1.6270 C   0  0  0  0  0
    4.3313    4.9688   -1.8794 C   0  0  0  0  0
    4.3346    5.3612   -3.3517 C   0  0  0  0  0
    5.2528    6.5267   -3.5821 C   0  0  0  0  0
    4.9655    7.7041   -3.4646 O   0  0  0  0  0
    6.5045    6.1481   -3.9018 O   0  0  0  0  0
    3.2787   -1.3002   -0.4804 C   0  0  0  0  0
    4.5662   -1.4505    0.0250 C   0  0  0  0  0
    5.2927   -2.5919   -0.0772 N   0  0  0  0  0
    4.7144   -3.6214   -0.7306 C   0  0  0  0  0
    3.4446   -3.5647   -1.2847 C   0  0  0  0  0
    2.7153   -2.3829   -1.1594 C   0  0  0  0  0
   -1.4092   -1.5877    1.5519 H   0  0  0  0  0
    1.0543   -1.5472    1.3708 H   0  0  0  0  0
    0.7847    1.5041   -1.6652 H   0  0  0  0  0
   -2.7892   -0.0647    0.1759 H   0  0  0  0  0
    4.4181    3.1619    0.2238 H   0  0  0  0  0
    2.9940    4.1851    0.4495 H   0  0  0  0  0
    2.4018    3.9849   -1.9533 H   0  0  0  0  0
    3.7579    2.9151   -2.2345 H   0  0  0  0  0
    5.3539    4.7356   -1.5570 H   0  0  0  0  0
    3.9986    5.8197   -1.2717 H   0  0  0  0  0
    3.3318    5.6478   -3.6879 H   0  0  0  0  0
    4.6501    4.5249   -3.9866 H   0  0  0  0  0
    6.9925    6.9928   -3.9969 H   0  0  0  0  0
    5.0642   -0.6414    0.5534 H   0  0  0  0  0
    5.3185   -4.5213   -0.8026 H   0  0  0  0  0
    3.0345   -4.4219   -1.8079 H   0  0  0  0  0
    1.7266   -2.3194   -1.6038 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 21  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
RIDOGREL

>  <PubChem CID>
5362391

>  <Formula>
C18H17F3N2O3

>  <Molecular Weight>
366.340000

>  <IUPAC Name>
5-[(E)-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(=NOCCCCC(=O)O)C2=CN=CC=C2

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C(F)(F)F)/C(=N\OCCCCC(=O)O)/C2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

>  <InChI Key>
GLLPUTYLZIKEGF-HAVVHWLPSA-N

