
 CHEMBL398889

 78 82  0  0  0  0  0  0  0  0999 V2000
    7.4562    1.3470    3.7256 C   0  0  0  0  0
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    1.1165   -7.1287    1.5563 H   0  0  0  0  0
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    3.2542   -7.2237   -3.5910 H   0  0  0  0  0
    4.4720   -8.4297   -4.0038 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL398889

>  <PubChem CID>
44445893

>  <Formula>
C29H40FN5O2S

>  <Molecular Weight>
541.730000

>  <IUPAC Name>
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3S,4S)-1-(cyclopropylmethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC(=N1)NC(=O)NC2CN(CCC2CN3CCCC(C3)CC4=CC=C(C=C4)F)CC5CC5)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC(=O)N[C@@H]2CN(CC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)CC5CC5)C(=O)C

>  <InChI Std. ID>
InChI=1S/C29H40FN5O2S/c1-19-27(20(2)36)38-29(31-19)33-28(37)32-26-18-35(15-22-5-6-22)13-11-24(26)17-34-12-3-4-23(16-34)14-21-7-9-25(30)10-8-21/h7-10,22-24,26H,3-6,11-18H2,1-2H3,(H2,31,32,33,37)/t23-,24-,26+/m0/s1

>  <InChI Key>
BGRYRZFRZVJJFE-KYPHJKQUSA-N

