
 CHEMBL506163

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.9427    1.6332   -0.6131 C   0  0  0  0  0
    2.9243    0.4700   -0.4153 C   0  0  0  0  0
    2.3082   -0.9026    0.1005 C   0  0  0  0  0
    2.4671   -0.6561    1.5266 N   0  0  0  0  0
    3.4818    0.2510    1.7222 C   0  0  0  0  0
    3.8829    0.9176    0.6645 N   0  0  0  0  0
    4.0867    0.4261    3.0714 C   0  0  0  0  0
    3.5017   -0.3035    4.0602 N   0  0  0  0  0
    3.9817   -0.1299    5.3074 C   0  0  0  0  0
    5.0321    0.7181    5.6100 C   0  0  0  0  0
    5.6261    1.4325    4.5679 C   0  0  0  0  0
    5.1456    1.2943    3.2686 C   0  0  0  0  0
    6.7282    2.3071    4.8396 C   0  0  0  0  0
    7.6222    3.0061    5.0721 N   0  0  0  0  0
    0.8301   -1.0773   -0.2786 C   0  0  0  0  0
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   -1.5287   -1.2876    0.3243 C   0  0  0  0  0
   -1.8618   -1.3789   -1.0191 C   0  0  0  0  0
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    0.4601   -1.1929   -1.6344 C   0  0  0  0  0
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    3.1374   -2.1582   -0.2288 C   0  0  0  0  0
    2.6831   -3.4247    0.1567 C   0  0  0  0  0
    3.3534   -4.5878   -0.0336 N   0  0  0  0  0
    4.5460   -4.5023   -0.6537 C   0  0  0  0  0
    5.0909   -3.3121   -1.0955 C   0  0  0  0  0
    4.3884   -2.1300   -0.8618 C   0  0  0  0  0
    5.2865   -5.6413   -0.8944 O   0  0  0  0  0
    4.8834   -6.7396   -0.0837 C   0  0  0  0  0
    1.2877    1.4657   -1.4723 H   0  0  0  0  0
    2.4926    2.5624   -0.8030 H   0  0  0  0  0
    1.3236    1.7995    0.2746 H   0  0  0  0  0
    3.4689    0.3460   -1.3564 H   0  0  0  0  0
    2.4485   -1.4352    2.1763 H   0  0  0  0  0
    3.4827   -0.7049    6.0832 H   0  0  0  0  0
    5.3763    0.8166    6.6354 H   0  0  0  0  0
    5.5738    1.8447    2.4366 H   0  0  0  0  0
    0.0409   -1.0496    1.7535 H   0  0  0  0  0
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    1.2151   -1.1600   -2.4183 H   0  0  0  0  0
    1.7292   -3.5525    0.6644 H   0  0  0  0  0
    6.0560   -3.3002   -1.5897 H   0  0  0  0  0
    4.8593   -1.2004   -1.1680 H   0  0  0  0  0
    5.5505   -7.5785   -0.3058 H   0  0  0  0  0
    3.8613   -7.0587   -0.3127 H   0  0  0  0  0
    4.9928   -6.5008    0.9802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL506163

>  <PubChem CID>
44139732

>  <Formula>
C22H18FN5O

>  <Molecular Weight>
387.418000

>  <IUPAC Name>
2-[(4S,5S)-5-(4-fluorophenyl)-5-(6-methoxypyridin-3-yl)-4-methyl-1,4-dihydroimidazol-2-yl]pyridine-4-carbonitrile

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(NC(=N1)C2=NC=CC(=C2)C#N)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)OC

>  <Isomeric SMILES>
C[C@H]1[C@](NC(=N1)C2=NC=CC(=C2)C#N)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C22H18FN5O/c1-14-22(16-3-6-18(23)7-4-16,17-5-8-20(29-2)26-13-17)28-21(27-14)19-11-15(12-24)9-10-25-19/h3-11,13-14H,1-2H3,(H,27,28)/t14-,22-/m0/s1

>  <InChI Key>
BARLPLQJPYXWNJ-FPTDNZKUSA-N

