
 CHEMBL487682

 63 65  0  0  0  0  0  0  0  0999 V2000
    6.2222    5.0240   -3.9265 C   0  0  0  0  0
    6.7246    4.0531   -2.8521 C   0  0  0  0  0
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    8.1294   -5.4439   -4.3881 C   0  0  0  0  0
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    9.7557   -5.3241   -7.3173 C   0  0  0  0  0
   10.8876   -5.0115   -7.9948 N   0  0  0  0  0
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   12.4686   -3.4333   -8.6418 N   0  0  0  0  0
    7.0666   -5.7991   -6.5443 O   0  0  0  0  0
    4.6147    4.3369    1.1010 C   0  0  0  0  0
    3.9974    5.0662    0.3489 O   0  0  0  0  0
    4.5062    4.5045    2.4342 O   0  0  0  0  0
    5.2622    4.6897   -4.3335 H   0  0  0  0  0
    6.9330    5.0855   -4.7575 H   0  0  0  0  0
    6.0875    6.0328   -3.5215 H   0  0  0  0  0
    6.8416    3.0774   -3.3358 H   0  0  0  0  0
    8.0247    5.4889   -1.8463 H   0  0  0  0  0
    8.7994    4.6202   -3.1806 H   0  0  0  0  0
    8.5275    3.8034   -1.6413 H   0  0  0  0  0
    4.7018    3.7289   -2.1224 H   0  0  0  0  0
    5.6352    4.9743   -1.2816 H   0  0  0  0  0
    5.5330    2.4208    2.7703 H   0  0  0  0  0
    6.8347    0.4412    2.2601 H   0  0  0  0  0
    6.8860    1.5262   -1.8932 H   0  0  0  0  0
    8.9225    0.4178   -1.7653 H   0  0  0  0  0
   10.0574   -1.6608   -2.3444 H   0  0  0  0  0
    7.8396   -3.7368    0.7066 H   0  0  0  0  0
    6.6517   -1.6790    1.2508 H   0  0  0  0  0
    9.9837   -4.6759   -0.2805 H   0  0  0  0  0
   10.7344   -3.9085   -1.6579 H   0  0  0  0  0
    7.9734   -5.2697   -1.6991 H   0  0  0  0  0
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    8.9848   -2.3591   -5.9057 H   0  0  0  0  0
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    6.1860   -5.8712   -6.1376 H   0  0  0  0  0
    3.8775    5.2523    2.5204 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
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  9 11  1  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487682

>  <PubChem CID>
16222940

>  <Formula>
C26H31N3O3

>  <Molecular Weight>
433.552000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CN=C(C=C3)N)O)C(=O)O

>  <Isomeric SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CN=C(C=C3)N)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H31N3O3/c1-17(2)13-22-14-20(7-9-23(22)26(31)32)19-5-3-18(4-6-19)11-12-28-16-24(30)21-8-10-25(27)29-15-21/h3-10,14-15,17,24,28,30H,11-13,16H2,1-2H3,(H2,27,29)(H,31,32)/t24-/m0/s1

>  <InChI Key>
NCHDMAKDMUDOFA-DEOSSOPVSA-N

