
 CHEMBL363840

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.4907    9.0984   -2.8018 C   0  0  0  0  0
    2.4789    9.6890   -1.4919 N   0  0  0  0  0
    1.5064    9.6798   -0.5190 C   0  0  0  0  0
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    3.1629   10.9452    0.0720 N   0  0  0  0  0
    3.5084   10.4651   -1.1103 N   0  0  0  0  0
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    0.0450    7.7358   -1.1685 C   0  0  0  0  0
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   -5.0205    0.1097   -1.5102 H   0  0  0  0  0
   -5.5945   -0.6425    0.7359 H   0  0  0  0  0
   -5.6150    1.0069    1.3525 H   0  0  0  0  0
   -7.5725   -0.2319   -0.6371 H   0  0  0  0  0
   -7.9061    0.2523    1.0257 H   0  0  0  0  0
   -7.4574    2.6203    0.4769 H   0  0  0  0  0
   -6.9365    1.6657   -2.3791 H   0  0  0  0  0
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  -12.7476   -0.0700    1.2220 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL363840

>  <PubChem CID>
11272103

>  <Formula>
C28H36FN7O

>  <Molecular Weight>
505.642000

>  <IUPAC Name>
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)NC3CCCCC3CN4CCCC(C4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)N[C@@H]3CCCC[C@H]3CN4CCC[C@H](C4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20/h4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37)/t21-,23-,26+/m0/s1

>  <InChI Key>
HEXTXRMVMKIBQR-RZPFDVGOSA-N

