
 CHEMBL3774425

 60 64  0  0  0  0  0  0  0  0999 V2000
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    3.5809  -12.1299   -0.4761 C   0  0  0  0  0
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    4.4679  -12.4120    1.7312 N   0  0  0  0  0
    4.0411  -11.1431    1.9609 C   0  0  0  0  0
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    4.5432  -13.9031    0.2970 H   0  0  0  0  0
    4.2272  -10.7591    2.9592 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3774425

>  <PubChem CID>
126534740

>  <Formula>
C23H26F3N7S

>  <Molecular Weight>
489.565000

>  <IUPAC Name>
5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C(=NN=C1SCCCN2CC3CCN(C3C2)C4=CC=CC(=C4)C(F)(F)F)C5=NC=CN=C5

>  <Isomeric SMILES>
CN1C(=NN=C1SCCCN2CC3CCN(C3C2)C4=CC=CC(=C4)C(F)(F)F)C5=NC=CN=C5

>  <InChI Std. ID>
InChI=1S/C23H26F3N7S/c1-31-21(19-13-27-7-8-28-19)29-30-22(31)34-11-3-9-32-14-16-6-10-33(20(16)15-32)18-5-2-4-17(12-18)23(24,25)26/h2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1H3

>  <InChI Key>
AENHFZZMNBETCL-UHFFFAOYSA-N

