
 CHEMBL295311

 80 83  0  0  0  0  0  0  0  0999 V2000
   14.2177    1.2867    4.7917 C   0  0  0  0  0
   13.1556    1.0224    5.8456 C   0  0  0  0  0
   12.0527    0.0562    5.3903 C   0  0  0  0  0
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   10.3234    2.3547    5.7178 N   0  0  0  0  0
    9.5528    3.4665    5.5595 C   0  0  0  0  0
    9.0864    3.5591    4.2625 C   0  0  0  0  0
    9.5408    2.4069    3.6445 N   0  0  0  0  0
    9.2276    1.9469    2.2918 C   0  0  0  0  0
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    5.9703    0.0581    2.9747 C   0  0  0  0  0
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    5.2364   -2.2283    2.3612 N   0  0  0  0  0
    4.0490   -2.2607    3.0848 C   0  0  0  0  0
    3.7116   -1.4062    3.9045 O   0  0  0  0  0
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    2.4857   -3.9487    7.2091 O   0  0  0  0  0
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    8.2650    4.6380    3.6334 C   0  0  0  0  0
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    8.4473    9.3140    2.3952 C   0  0  0  0  0
    9.2922    4.5697    6.8284 Cl  0  0  0  0  0
   14.9778    1.9660    5.1923 H   0  0  0  0  0
   13.7947    1.7541    3.8984 H   0  0  0  0  0
   14.7167    0.3582    4.4987 H   0  0  0  0  0
   12.7327    1.9777    6.1711 H   0  0  0  0  0
   13.6440    0.5930    6.7290 H   0  0  0  0  0
   11.4127   -0.1663    6.2539 H   0  0  0  0  0
   12.5200   -0.8937    5.1014 H   0  0  0  0  0
   10.4902   -0.2800    3.9604 H   0  0  0  0  0
   11.7970    0.7281    3.3459 H   0  0  0  0  0
   10.1631    1.5869    1.8494 H   0  0  0  0  0
    8.9027    2.8021    1.6915 H   0  0  0  0  0
    9.2597   -0.5077    1.0238 H   0  0  0  0  0
    7.5540   -2.2602    1.0723 H   0  0  0  0  0
    5.0597    0.2780    3.5223 H   0  0  0  0  0
    6.7370    1.9826    3.4874 H   0  0  0  0  0
    5.5055   -3.0616    1.8567 H   0  0  0  0  0
    2.1490   -3.1891    3.2015 H   0  0  0  0  0
    2.3786   -4.8878    1.4146 H   0  0  0  0  0
    3.9460   -4.2635    0.9838 H   0  0  0  0  0
    4.1726   -2.1880   -0.3024 H   0  0  0  0  0
    3.0769   -0.5175   -1.7321 H   0  0  0  0  0
    0.6060   -0.3151   -1.7557 H   0  0  0  0  0
   -0.7719   -1.7956   -0.3211 H   0  0  0  0  0
    0.3027   -3.4666    1.1390 H   0  0  0  0  0
    4.8979   -5.6526    2.5193 H   0  0  0  0  0
    5.2575   -7.2368    4.6731 H   0  0  0  0  0
    3.7482   -6.1861    6.6492 H   0  0  0  0  0
    2.1931   -2.9938    8.9966 H   0  0  0  0  0
    0.7213   -3.6396    8.2425 H   0  0  0  0  0
    1.4916   -2.1397    7.6138 H   0  0  0  0  0
    7.5419    5.0080    4.3723 H   0  0  0  0  0
    7.6607    4.2529    2.8055 H   0  0  0  0  0
    9.7453    5.4794    2.2879 H   0  0  0  0  0
    9.8333    6.0943    3.9535 H   0  0  0  0  0
    7.4220    9.3461    2.7766 H   0  0  0  0  0
    8.4569    9.4551    1.3109 H   0  0  0  0  0
    9.0059   10.1320    2.8592 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  9  1  0  0  0
  5  6  2  0  0  0
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  7  8  2  0  0  0
  7 43  1  0  0  0
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  8 37  1  0  0  0
  9 10  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295311

>  <PubChem CID>
44293466

>  <Formula>
C33H37ClN4O5

>  <Molecular Weight>
605.132000

>  <IUPAC Name>
methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(3-methoxy-3-oxopropyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC=C4C(=O)OC)CCC(=O)OC)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC=C4C(=O)OC)CCC(=O)OC)Cl

>  <InChI Std. ID>
InChI=1S/C33H37ClN4O5/c1-4-5-13-29-36-31(34)26(18-19-30(39)42-2)38(29)22-24-14-16-25(17-15-24)35-32(40)28(21-23-10-7-6-8-11-23)37-20-9-12-27(37)33(41)43-3/h6-12,14-17,20,28H,4-5,13,18-19,21-22H2,1-3H3,(H,35,40)/t28-/m0/s1

>  <InChI Key>
CRQSRGYHEVIVBI-NDEPHWFRSA-N

