
 CHEMBL2431204

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.7486    0.1521    3.2568 C   0  0  0  0  0
    3.0973    0.1242    1.7689 C   0  0  0  0  0
    1.8941   -0.2308    0.8274 C   0  0  0  0  0
    1.3613   -1.6399    1.1136 C   0  0  0  0  0
    0.7467    0.7795    0.9250 C   0  0  0  0  0
    2.3072   -0.2436   -0.5505 O   0  0  0  0  0
    3.7304    1.3919    1.4072 N   0  0  0  0  0
    4.6305    1.5149    0.3710 C   0  0  0  0  0
    5.0136    0.5609   -0.2983 O   0  0  0  0  0
    5.0897    2.9153    0.1017 C   0  0  0  0  0
    4.5145    3.8973    0.8549 N   0  0  0  0  0
    4.9255    5.1640    0.5962 C   0  0  0  0  0
    5.8760    5.4943   -0.3630 C   0  0  0  0  0
    6.4477    4.4627   -1.1068 C   0  0  0  0  0
    6.0493    3.1478   -0.8759 C   0  0  0  0  0
    6.2608    6.8502   -0.5961 C   0  0  0  0  0
    6.6150    7.9605   -0.8375 C   0  0  0  0  0
    7.0448    9.3076   -1.1303 C   0  0  0  0  0
    5.9819   10.3507   -0.7924 C   0  0  0  0  0
    6.7885   11.6326   -0.6727 C   0  0  0  0  0
    8.0388   11.1973    0.0769 C   0  0  0  0  0
    8.2709    9.7358   -0.3135 C   0  0  0  0  0
    3.6445    0.3650    3.8520 H   0  0  0  0  0
    2.3512   -0.8073    3.5991 H   0  0  0  0  0
    2.0192    0.9349    3.4886 H   0  0  0  0  0
    3.8660   -0.6466    1.6218 H   0  0  0  0  0
    2.1658   -2.3804    1.0399 H   0  0  0  0  0
    0.6087   -1.9299    0.3707 H   0  0  0  0  0
    0.9042   -1.7186    2.1043 H   0  0  0  0  0
    1.0871    1.7896    0.6720 H   0  0  0  0  0
    0.2994    0.8013    1.9232 H   0  0  0  0  0
   -0.0449    0.5372    0.2057 H   0  0  0  0  0
    3.2868   -0.2574   -0.5774 H   0  0  0  0  0
    3.3849    2.2688    1.7918 H   0  0  0  0  0
    4.4507    5.9324    1.2015 H   0  0  0  0  0
    7.1962    4.6752   -1.8660 H   0  0  0  0  0
    6.4757    2.3276   -1.4446 H   0  0  0  0  0
    7.2918    9.3915   -2.1970 H   0  0  0  0  0
    5.4854   10.1258    0.1605 H   0  0  0  0  0
    5.2086   10.4211   -1.5643 H   0  0  0  0  0
    7.0567   12.0052   -1.6684 H   0  0  0  0  0
    6.2434   12.4227   -0.1486 H   0  0  0  0  0
    8.8993   11.8294   -0.1630 H   0  0  0  0  0
    7.8697   11.2655    1.1581 H   0  0  0  0  0
    9.1825    9.6335   -0.9139 H   0  0  0  0  0
    8.4142    9.1278    0.5881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  3  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
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 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431204

>  <PubChem CID>
72713856

>  <Formula>
C18H24N2O2

>  <Molecular Weight>
300.402000

>  <IUPAC Name>
5-(2-cyclopentylethynyl)-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2CCCC2

>  <Isomeric SMILES>
C[C@H](C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2CCCC2

>  <InChI Std. ID>
InChI=1S/C18H24N2O2/c1-13(18(2,3)22)20-17(21)16-11-10-15(12-19-16)9-8-14-6-4-5-7-14/h10-14,22H,4-7H2,1-3H3,(H,20,21)/t13-/m1/s1

>  <InChI Key>
AOLIDMLSLQODDU-CYBMUJFWSA-N

