
 CHEMBL99294

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.0381    0.5683   -4.9874 C   0  0  0  0  0
    3.7325    1.3963   -3.7482 C   0  0  0  0  0
    4.3229    0.7632   -2.4865 C   0  0  0  0  0
    3.9003    1.4523   -1.1808 C   0  0  0  0  0
    4.4202    2.8761   -0.9970 C   0  0  0  0  0
    5.7312    3.0836   -0.5060 C   0  0  0  0  0
    6.1935    4.3988   -0.2992 C   0  0  0  0  0
    5.4186    5.5025   -0.6408 C   0  0  0  0  0
    4.1193    5.3224   -1.1597 C   0  0  0  0  0
    3.3190    6.4332   -1.5136 C   0  0  0  0  0
    2.0316    6.2879   -2.0212 C   0  0  0  0  0
    1.5091    5.0188   -2.1821 C   0  0  0  0  0
    2.2784    3.9042   -1.8395 C   0  0  0  0  0
    3.5993    4.0066   -1.3307 C   0  0  0  0  0
    5.8467    6.8054   -0.5043 O   0  0  0  0  0
    7.1840    7.0332   -0.0800 C   0  0  0  0  0
    6.6587    1.9794   -0.1879 C   0  0  0  0  0
    7.9182    1.9757   -0.6494 C   0  0  0  0  0
    8.8692    0.8755   -0.3445 C   0  0  0  0  0
    8.6778    0.0363    0.5201 O   0  0  0  0  0
    9.9788    0.9531   -1.1574 N   0  0  0  0  0
   11.0837    0.0100   -1.0843 C   0  0  0  0  0
   10.7489   -1.2170   -1.9346 C   0  0  0  0  0
   12.3889    0.6607   -1.5832 C   0  0  0  0  0
   13.0001    1.7280   -0.6571 C   0  0  0  0  0
   12.1813    3.0206   -0.5434 C   0  0  0  0  0
   12.7772    4.1207    0.2994 C   0  0  0  0  0
   11.9255    5.0085    0.9590 C   0  0  0  0  0
   12.3344    6.0497    1.7184 N   0  0  0  0  0
   13.6661    6.2244    1.8311 C   0  0  0  0  0
   14.6009    5.4170    1.2064 C   0  0  0  0  0
   14.1473    4.3576    0.4222 C   0  0  0  0  0
    3.6470    1.0665   -5.8804 H   0  0  0  0  0
    3.5707   -0.4196   -4.9211 H   0  0  0  0  0
    5.1161    0.4323   -5.1167 H   0  0  0  0  0
    2.6452    1.4854   -3.6520 H   0  0  0  0  0
    4.1387    2.4037   -3.8889 H   0  0  0  0  0
    5.4157    0.7410   -2.5699 H   0  0  0  0  0
    3.9933   -0.2825   -2.4322 H   0  0  0  0  0
    4.2421    0.8391   -0.3381 H   0  0  0  0  0
    2.8117    1.4112   -1.0753 H   0  0  0  0  0
    7.1771    4.5348    0.1352 H   0  0  0  0  0
    3.7063    7.4439   -1.3907 H   0  0  0  0  0
    1.4460    7.1641   -2.2834 H   0  0  0  0  0
    0.5045    4.8865   -2.5746 H   0  0  0  0  0
    1.8098    2.9368   -1.9919 H   0  0  0  0  0
    7.3739    8.1091   -0.1431 H   0  0  0  0  0
    7.9051    6.5339   -0.7358 H   0  0  0  0  0
    7.3179    6.7298    0.9631 H   0  0  0  0  0
    6.2848    1.1557    0.4143 H   0  0  0  0  0
    8.2916    2.7928   -1.2548 H   0  0  0  0  0
    9.9523    1.5723   -1.9559 H   0  0  0  0  0
   11.2053   -0.3095   -0.0426 H   0  0  0  0  0
   10.5742   -0.9352   -2.9795 H   0  0  0  0  0
    9.8399   -1.7091   -1.5722 H   0  0  0  0  0
   11.5619   -1.9492   -1.9093 H   0  0  0  0  0
   12.2350    1.0958   -2.5795 H   0  0  0  0  0
   13.1447   -0.1267   -1.7029 H   0  0  0  0  0
   13.9909    1.9631   -1.0642 H   0  0  0  0  0
   13.1656    1.3014    0.3395 H   0  0  0  0  0
   11.2133    2.7768   -0.0971 H   0  0  0  0  0
   11.9897    3.4255   -1.5448 H   0  0  0  0  0
   10.8453    4.9030    0.8944 H   0  0  0  0  0
   13.9734    7.0589    2.4546 H   0  0  0  0  0
   15.6614    5.6087    1.3252 H   0  0  0  0  0
   14.8782    3.7324   -0.0809 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  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 14  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
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 15 16  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 22 24  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
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 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99294

>  <PubChem CID>
10002808

>  <Formula>
C28H34N2O2

>  <Molecular Weight>
430.592000

>  <IUPAC Name>
(E)-3-(1-butyl-4-methoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=C(C=C(C2=CC=CC=C21)OC)C=CC(=O)NC(C)CCCC3=CN=CC=C3

>  <Isomeric SMILES>
CCCCC1=C(C=C(C2=CC=CC=C21)OC)/C=C/C(=O)N[C@@H](C)CCCC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H34N2O2/c1-4-5-13-24-23(19-27(32-3)26-15-7-6-14-25(24)26)16-17-28(31)30-21(2)10-8-11-22-12-9-18-29-20-22/h6-7,9,12,14-21H,4-5,8,10-11,13H2,1-3H3,(H,30,31)/b17-16+/t21-/m0/s1

>  <InChI Key>
FCQUKDMYTSHHFU-PQORCFSTSA-N

