
 CHEMBL147444

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.2993    1.4212   -1.8062 C   0  0  0  0  0
    2.1767    1.9791   -0.9570 C   0  0  0  0  0
    2.5692    3.3873   -1.2540 C   0  0  0  0  0
    3.6625    3.6563   -1.7411 O   0  0  0  0  0
    1.6592    4.3777   -0.9957 N   0  0  0  0  0
    0.3109    4.2839   -0.4542 C   0  0  0  0  0
    0.2969    4.2047    1.0694 C   0  0  0  0  0
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   -2.5074    3.9359    3.7935 C   0  0  0  0  0
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   -3.7056    3.7024    6.0274 C   0  0  0  0  0
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    2.6866    1.2378    0.0803 N   0  0  0  0  0
    3.6999    1.4200    0.9900 C   0  0  0  0  0
    3.9416    0.5141    1.7893 O   0  0  0  0  0
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    5.9299    2.4332    0.7811 C   0  0  0  0  0
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    4.9616    4.9312    1.5633 C   0  0  0  0  0
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    5.0076    5.9106   -5.8871 O   0  0  0  0  0
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    7.7260    6.3727    5.1613 N   0  0  0  0  0
    7.7414    7.7179    5.2528 C   0  0  0  0  0
    7.6062    8.5624    4.1643 C   0  0  0  0  0
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    2.0185    5.2993   -1.2143 H   0  0  0  0  0
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    0.8224    5.0741    1.4833 H   0  0  0  0  0
    0.8414    3.3139    1.4015 H   0  0  0  0  0
   -1.6314    3.2488    1.2574 H   0  0  0  0  0
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   -4.3477    5.7590    5.9818 H   0  0  0  0  0
   -5.6671    4.5958    6.0900 H   0  0  0  0  0
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   -1.8872    4.7996    5.6874 H   0  0  0  0  0
   -1.7003    3.0502    5.6065 H   0  0  0  0  0
    2.3031    0.3058    0.1881 H   0  0  0  0  0
    6.3138    1.4545    0.5035 H   0  0  0  0  0
    7.8683    3.3584    0.7292 H   0  0  0  0  0
    4.5753    5.8962    1.8832 H   0  0  0  0  0
    3.0465    3.9700    1.7357 H   0  0  0  0  0
    8.5941    7.2664    0.5131 H   0  0  0  0  0
    7.5230    4.9327   -1.1623 H   0  0  0  0  0
    8.8947    5.9705   -1.4579 H   0  0  0  0  0
    7.3672    7.9037   -1.8887 H   0  0  0  0  0
    5.9688    6.8960   -1.5075 H   0  0  0  0  0
    6.5839    5.3492   -3.3986 H   0  0  0  0  0
    7.9504    6.3841   -3.7908 H   0  0  0  0  0
    6.3667    8.3019   -4.2283 H   0  0  0  0  0
    5.0028    7.2659   -3.8319 H   0  0  0  0  0
    5.1516    5.6322   -6.8153 H   0  0  0  0  0
    7.5637    4.7628    3.8920 H   0  0  0  0  0
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    7.6178    9.6385    4.2955 H   0  0  0  0  0
    7.3185    8.6471    2.0414 H   0  0  0  0  0
  1  2  2  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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  7  8  1  0  0  0
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 17 18  2  0  0  0
 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL147444

>  <PubChem CID>
44366527

>  <Formula>
C32H41N3O4

>  <Molecular Weight>
531.697000

>  <IUPAC Name>
(E)-7-[4-[[3-(4-cyclohexylbutylamino)-3-oxoprop-1-en-2-yl]carbamoyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=C(C(=O)NCCCCC1CCCCC1)NC(=O)C2=CC=C(C=C2)C(=CCCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C=C(C(=O)NCCCCC1CCCCC1)NC(=O)C2=CC=C(C=C2)/C(=C\CCCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C32H41N3O4/c1-24(31(38)34-22-9-8-13-25-11-4-2-5-12-25)35-32(39)27-19-17-26(18-20-27)29(28-14-10-21-33-23-28)15-6-3-7-16-30(36)37/h10,14-15,17-21,23,25H,1-9,11-13,16,22H2,(H,34,38)(H,35,39)(H,36,37)/b29-15+

>  <InChI Key>
AQQCPDIIPNDMEK-WKULSOCRSA-N

