
 CHEMBL594745

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.5741   -0.1634    0.4203 C   0  0  0  0  0
    2.0866   -0.3220    0.2026 C   0  0  0  0  0
    2.3114   -0.8809   -1.2103 C   0  0  0  0  0
    2.8353    1.0260    0.4194 C   0  0  0  0  0
    2.6018    1.6380    1.8044 C   0  0  0  0  0
    2.0864    2.9430    1.9006 C   0  0  0  0  0
    1.8239    3.5169    3.1460 C   0  0  0  0  0
    2.0836    2.7950    4.3074 C   0  0  0  0  0
    2.6121    1.5087    4.2339 C   0  0  0  0  0
    2.8726    0.9331    2.9875 C   0  0  0  0  0
    1.7471    3.4974    5.8419 Cl  0  0  0  0  0
    4.3416    0.8633    0.1477 C   0  0  0  0  0
    5.0554    0.1902    0.9040 O   0  0  0  0  0
    4.9674    1.4136   -0.9315 N   0  0  0  0  0
    4.4791    2.1371   -2.0227 C   0  0  0  0  0
    5.4074    2.5740   -2.9635 C   0  0  0  0  0
    4.9673    3.2934   -4.0750 C   0  0  0  0  0
    3.6143    3.5549   -4.2222 C   0  0  0  0  0
    2.7580    3.0809   -3.2480 C   0  0  0  0  0
    3.1672    2.3838   -2.1654 N   0  0  0  0  0
    0.3414    0.0988    1.4567 H   0  0  0  0  0
    0.0472   -1.0972    0.1970 H   0  0  0  0  0
    0.1623    0.6179   -0.2285 H   0  0  0  0  0
    2.4578   -1.0711    0.9130 H   0  0  0  0  0
    1.9423   -0.1896   -1.9751 H   0  0  0  0  0
    1.7811   -1.8312   -1.3373 H   0  0  0  0  0
    3.3700   -1.0761   -1.4049 H   0  0  0  0  0
    2.3915    1.7326   -0.2748 H   0  0  0  0  0
    1.8747    3.5183    1.0009 H   0  0  0  0  0
    1.4145    4.5217    3.2002 H   0  0  0  0  0
    2.8236    0.9471    5.1396 H   0  0  0  0  0
    3.2938   -0.0700    2.9477 H   0  0  0  0  0
    5.9583    1.2185   -0.9213 H   0  0  0  0  0
    6.4666    2.3679   -2.8492 H   0  0  0  0  0
    5.6776    3.6453   -4.8179 H   0  0  0  0  0
    3.2334    4.1117   -5.0716 H   0  0  0  0  0
    1.6864    3.2510   -3.3087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594745

>  <PubChem CID>
46226143

>  <Formula>
C16H17ClN2O

>  <Molecular Weight>
288.775000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-3-methyl-N-pyridin-2-ylbutanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=CC=N2

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=CC=CC=N2

>  <InChI Std. ID>
InChI=1S/C16H17ClN2O/c1-11(2)15(12-6-8-13(17)9-7-12)16(20)19-14-5-3-4-10-18-14/h3-11,15H,1-2H3,(H,18,19,20)/t15-/m0/s1

>  <InChI Key>
CJFOXMFRJCLYKE-HNNXBMFYSA-N

