
 CHEMBL430969

 60 62  0  0  0  0  0  0  0  0999 V2000
    5.6637   -0.8496    0.1819 C   0  0  0  0  0
    5.6729   -0.0034    1.4553 C   0  0  0  0  0
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   10.0035   -4.0016    2.8617 N   0  0  0  0  0
    9.9677   -4.1907    4.1971 C   0  0  0  0  0
    9.7604   -3.1730    5.1124 C   0  0  0  0  0
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    5.6318    1.4184    1.1341 N   0  0  0  0  0
    4.4788    2.0653    0.7422 C   0  0  0  0  0
    3.3762    1.5331    0.7093 O   0  0  0  0  0
    4.6324    3.5021    0.3748 C   0  0  0  0  0
    3.5368    4.3575    0.5131 C   0  0  0  0  0
    3.6397    5.7232    0.1889 C   0  0  0  0  0
    4.8572    6.2618   -0.2854 C   0  0  0  0  0
    5.9434    5.3695   -0.4289 C   0  0  0  0  0
    5.8340    4.0113   -0.1209 C   0  0  0  0  0
    5.0710    7.6905   -0.6370 C   0  0  0  0  0
    5.7397    8.0454   -1.8280 C   0  0  0  0  0
    6.0318    9.3799   -2.1420 C   0  0  0  0  0
    5.6339   10.4020   -1.2632 C   0  0  0  0  0
    4.9437   10.0705   -0.0956 C   0  0  0  0  0
    4.6833    8.7314    0.2188 C   0  0  0  0  0
    5.9457   11.6835   -1.6423 O   0  0  0  0  0
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    6.7308    9.7790   -3.2548 O   0  0  0  0  0
    6.9823    8.8091   -4.2609 C   0  0  0  0  0
    2.4458    6.5107    0.3489 C   0  0  0  0  0
    1.4360    7.1414    0.5017 C   0  0  0  0  0
    4.7316   -0.7051   -0.3752 H   0  0  0  0  0
    5.7485   -1.9151    0.4194 H   0  0  0  0  0
    6.4832   -0.5780   -0.4917 H   0  0  0  0  0
    4.7589   -0.2344    2.0171 H   0  0  0  0  0
    6.7929   -1.3612    2.7018 H   0  0  0  0  0
    6.8079    0.3069    3.2643 H   0  0  0  0  0
    8.3089    0.9021    1.2886 H   0  0  0  0  0
    8.3777   -0.8017    0.8730 H   0  0  0  0  0
    9.2762    0.4624    3.5199 H   0  0  0  0  0
   10.3467    0.0311    2.2019 H   0  0  0  0  0
    9.8712   -2.6254    1.3433 H   0  0  0  0  0
   10.1188   -5.2155    4.5234 H   0  0  0  0  0
    9.7489   -3.3809    6.1763 H   0  0  0  0  0
    9.4118   -1.0672    5.3340 H   0  0  0  0  0
    6.4819    1.9514    1.2333 H   0  0  0  0  0
    2.5902    3.9558    0.8774 H   0  0  0  0  0
    6.9066    5.7350   -0.7860 H   0  0  0  0  0
    6.6923    3.3706   -0.2977 H   0  0  0  0  0
    6.0446    7.2500   -2.5005 H   0  0  0  0  0
    4.5951   10.8306    0.5956 H   0  0  0  0  0
    4.1782    8.5138    1.1583 H   0  0  0  0  0
    6.2505   13.6193   -1.0761 H   0  0  0  0  0
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    4.7831   12.8926   -0.4120 H   0  0  0  0  0
    7.4877    9.3130   -5.0905 H   0  0  0  0  0
    6.0470    8.3893   -4.6446 H   0  0  0  0  0
    7.6519    8.0227   -3.8974 H   0  0  0  0  0
    0.5353    7.6989    0.6389 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 12  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 31 32  3  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430969

>  <PubChem CID>
14570103

>  <Formula>
C27H28N2O3

>  <Molecular Weight>
428.532000

>  <IUPAC Name>
4-(3,4-dimethoxyphenyl)-3-ethynyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCCC1=CN=CC=C1)NC(=O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC)OC)C#C

>  <Isomeric SMILES>
C[C@H](CCCC1=CN=CC=C1)NC(=O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC)OC)C#C

>  <InChI Std. ID>
InChI=1S/C27H28N2O3/c1-5-21-16-23(11-13-24(21)22-12-14-25(31-3)26(17-22)32-4)27(30)29-19(2)8-6-9-20-10-7-15-28-18-20/h1,7,10-19H,6,8-9H2,2-4H3,(H,29,30)/t19-/m1/s1

>  <InChI Key>
ALHVSDKNZPMBLQ-LJQANCHMSA-N

