
 CHEMBL3939830

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3939830

>  <PubChem CID>
132156264

>  <Formula>
C23H25F3N6S

>  <Molecular Weight>
474.550000

>  <IUPAC Name>
(2S,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C(=NN=C1SCCCN2CCC3(C2)CC3C4=CC=C(C=C4)C(F)(F)F)C5=CN=NC=C5

>  <Isomeric SMILES>
CN1C(=NN=C1SCCCN2CC[C@@]3(C2)C[C@H]3C4=CC=C(C=C4)C(F)(F)F)C5=CN=NC=C5

>  <InChI Std. ID>
InChI=1S/C23H25F3N6S/c1-31-20(17-7-9-27-28-14-17)29-30-21(31)33-12-2-10-32-11-8-22(15-32)13-19(22)16-3-5-18(6-4-16)23(24,25)26/h3-7,9,14,19H,2,8,10-13,15H2,1H3/t19-,22-/m0/s1

>  <InChI Key>
ACKJXZGTUCARLB-UGKGYDQZSA-N

