
 CHEMBL207742

 80 82  0  0  0  0  0  0  0  0999 V2000
    4.5286   -1.8837    2.8348 C   0  0  0  0  0
    4.9612   -1.3135    1.4935 C   0  0  0  0  0
    5.0556    0.2116    1.5362 C   0  0  0  0  0
    5.4820    0.7773    0.1805 C   0  0  0  0  0
    5.5807    2.2805    0.2154 C   0  0  0  0  0
    4.4596    3.0643    0.0232 C   0  0  0  0  0
    4.6144    4.4316    0.0951 C   0  0  0  0  0
    5.8147    4.9917    0.3134 N   0  0  0  0  0
    6.8661    4.1566    0.4695 C   0  0  0  0  0
    6.7942    2.8123    0.4401 N   0  0  0  0  0
    8.1532    4.7290    0.6343 N   0  0  0  0  0
    8.4746    6.0660    0.7262 C   0  0  0  0  0
    9.8461    6.1115    0.8418 C   0  0  0  0  0
   10.3763    4.8427    0.8128 N   0  0  0  0  0
    9.3399    4.0399    0.7065 C   0  0  0  0  0
   10.6621    7.3067    0.9577 C   0  0  0  0  0
   11.9724    7.2993    0.4653 C   0  0  0  0  0
   12.7781    8.4366    0.5734 C   0  0  0  0  0
   12.2977    9.5871    1.1997 C   0  0  0  0  0
   10.9912    9.6052    1.6885 C   0  0  0  0  0
   10.1775    8.4711    1.5666 C   0  0  0  0  0
   13.1791   10.6312    1.2527 O   0  0  0  0  0
   12.9444   11.5903    2.2772 C   0  0  0  0  0
    3.5919    5.3367   -0.1663 N   0  0  0  0  0
    2.3232    5.3077    0.6075 C   0  0  0  0  0
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    2.5823    5.3692    2.1312 C   0  0  0  0  0
    2.5914    4.3654    2.8463 O   0  0  0  0  0
    2.8560    6.5800    2.7126 N   0  0  0  0  0
    2.7343    7.9124    2.1475 C   0  0  0  0  0
    1.3142    8.4534    2.2710 C   0  0  0  0  0
    1.1972    9.8483    1.6671 C   0  0  0  0  0
   -0.1469   10.2983    1.8270 O   0  0  0  0  0
   -0.3420   11.5940    1.2617 C   0  0  0  0  0
   -1.7746   12.0219    1.5104 C   0  0  0  0  0
    4.4647   -2.9749    2.7796 H   0  0  0  0  0
    3.5454   -1.5002    3.1254 H   0  0  0  0  0
    5.2451   -1.6246    3.6208 H   0  0  0  0  0
    4.2427   -1.6203    0.7245 H   0  0  0  0  0
    5.9331   -1.7393    1.2182 H   0  0  0  0  0
    5.7744    0.5150    2.3082 H   0  0  0  0  0
    4.0842    0.6307    1.8281 H   0  0  0  0  0
    4.7759    0.4746   -0.6025 H   0  0  0  0  0
    6.4573    0.3630   -0.1045 H   0  0  0  0  0
    3.5162    2.6001   -0.2164 H   0  0  0  0  0
    7.7141    6.8323    0.6871 H   0  0  0  0  0
    9.3840    2.9590    0.6598 H   0  0  0  0  0
   12.3726    6.4046   -0.0079 H   0  0  0  0  0
   13.7910    8.4169    0.1801 H   0  0  0  0  0
   10.5732   10.4870    2.1615 H   0  0  0  0  0
    9.1690    8.5055    1.9696 H   0  0  0  0  0
   13.8027   12.2689    2.3016 H   0  0  0  0  0
   12.8692   11.1110    3.2595 H   0  0  0  0  0
   12.0547   12.1900    2.0617 H   0  0  0  0  0
    4.0503    6.2405   -0.0541 H   0  0  0  0  0
    1.7967    6.2221    0.3227 H   0  0  0  0  0
    1.7406    3.2241    0.7477 H   0  0  0  0  0
    1.5314    3.9144   -0.8604 H   0  0  0  0  0
   -0.1897    4.6469    1.5684 H   0  0  0  0  0
   -0.5756    5.1530   -1.4344 H   0  0  0  0  0
   -0.3016    6.3852   -0.1916 H   0  0  0  0  0
   -1.7969    5.4566   -0.1886 H   0  0  0  0  0
   -0.7420    2.6344   -0.6772 H   0  0  0  0  0
   -1.8867    3.1194    0.5866 H   0  0  0  0  0
   -0.4164    2.2387    1.0193 H   0  0  0  0  0
    3.0013    6.5036    3.7136 H   0  0  0  0  0
    3.0531    7.8982    1.1021 H   0  0  0  0  0
    3.4305    8.5521    2.6997 H   0  0  0  0  0
    1.0099    8.4823    3.3251 H   0  0  0  0  0
    0.5976    7.7820    1.7827 H   0  0  0  0  0
    1.4488    9.8209    0.6008 H   0  0  0  0  0
    1.8760   10.5409    2.1776 H   0  0  0  0  0
   -0.1463   11.5576    0.1841 H   0  0  0  0  0
    0.3449   12.3097    1.7271 H   0  0  0  0  0
   -2.4749   11.3038    1.0713 H   0  0  0  0  0
   -1.9665   13.0096    1.0813 H   0  0  0  0  0
   -1.9854   12.0575    2.5843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
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  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
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 32 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL207742

>  <PubChem CID>
44410903

>  <Formula>
C29H42N6O3

>  <Molecular Weight>
522.694000

>  <IUPAC Name>
(2S)-2-[[6-butyl-2-[4-(4-methoxyphenyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=CC(=NC(=N1)N2C=C(N=C2)C3=CC=C(C=C3)OC)NC(CC(C)C)C(=O)NCCCOCC

>  <Isomeric SMILES>
CCCCC1=CC(=NC(=N1)N2C=C(N=C2)C3=CC=C(C=C3)OC)N[C@@H](CC(C)C)C(=O)NCCCOCC

>  <InChI Std. ID>
InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1

>  <InChI Key>
AKGCMDKHNYUHMH-VWLOTQADSA-N

