
 CHEMBL316085

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.5534   -0.5745   -0.2059 C   0  0  0  0  0
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    4.5134    9.0492   -0.1839 Cl  0  0  0  0  0
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    2.7335   -3.2279    5.7320 H   0  0  0  0  0
    1.0962   -4.7369    4.6229 H   0  0  0  0  0
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    2.5257   -3.5486    0.7530 H   0  0  0  0  0
    3.0001    0.7585   -2.3858 H   0  0  0  0  0
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    3.2351    3.3819   -5.1497 H   0  0  0  0  0
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    5.9944    2.4203   -4.2924 H   0  0  0  0  0
    5.0330    3.4839   -6.9963 H   0  0  0  0  0
    6.6786    3.0094   -6.5859 H   0  0  0  0  0
    5.4739    1.2501   -7.8833 H   0  0  0  0  0
    6.0029    0.6676   -6.3135 H   0  0  0  0  0
    3.2025    1.5574   -7.1324 H   0  0  0  0  0
    3.7182   -0.0760   -6.7544 H   0  0  0  0  0
    1.3555    2.8695   -4.0239 H   0  0  0  0  0
   -1.0463    2.3734   -4.0704 H   0  0  0  0  0
   -1.8373    0.1741   -4.9524 H   0  0  0  0  0
   -0.1231   -1.4574   -5.7518 H   0  0  0  0  0
    4.6131    0.9290    1.4451 H   0  0  0  0  0
    4.3982    2.9721    1.8889 H   0  0  0  0  0
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    4.4089    6.8188   -1.9655 H   0  0  0  0  0
    4.4445    7.5922    2.2682 H   0  0  0  0  0
    4.3385    5.1738    2.7171 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL316085

>  <PubChem CID>
44321084

>  <Formula>
C31H34ClN5O2

>  <Molecular Weight>
544.096000

>  <IUPAC Name>
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H34ClN5O2/c1-30(19-22-20-34-26-10-4-3-9-25(22)26,37-29(39)36-24-14-12-23(32)13-15-24)28(38)35-21-31(16-6-2-7-17-31)27-11-5-8-18-33-27/h3-5,8-15,18,20,34H,2,6-7,16-17,19,21H2,1H3,(H,35,38)(H2,36,37,39)/t30-/m0/s1

>  <InChI Key>
AMIBSGKPRJXHLH-PMERELPUSA-N

