
 CHEMBL594302

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.0697    0.1818    0.1522 C   0  0  0  0  0
   -0.1809   -0.3104   -0.9564 C   0  0  0  0  0
    0.4180    0.4071    0.2240 C   0  0  0  0  0
    1.2202   -0.3337    1.2638 C   0  0  0  0  0
    2.7492   -0.2628    1.0378 C   0  0  0  0  0
    3.2559    1.1762    0.9960 C   0  0  0  0  0
    3.0836    2.0378    2.0914 C   0  0  0  0  0
    3.4854    3.3728    2.0128 C   0  0  0  0  0
    4.0735    3.8521    0.8450 C   0  0  0  0  0
    4.2720    3.0052   -0.2428 C   0  0  0  0  0
    3.8643    1.6715   -0.1692 C   0  0  0  0  0
    4.5461    5.5028    0.7404 Cl  0  0  0  0  0
    3.4881   -1.1000    2.1034 C   0  0  0  0  0
    2.8737   -1.6933    2.9847 O   0  0  0  0  0
    4.8557   -1.1236    1.9102 N   0  0  0  0  0
    5.7903   -1.7982    2.6529 C   0  0  0  0  0
    7.0703   -1.7059    2.3679 N   0  0  0  0  0
    7.7979   -2.4795    3.2502 C   0  0  0  0  0
    7.0560   -3.1547    4.1975 C   0  0  0  0  0
    5.3945   -2.8045    3.9695 S   0  0  0  0  0
   -1.6995    1.0438   -0.0398 H   0  0  0  0  0
   -1.5174   -0.5520    0.8132 H   0  0  0  0  0
   -0.2200    0.2159   -1.9038 H   0  0  0  0  0
   -0.0419   -1.3811   -1.0493 H   0  0  0  0  0
    0.7392    1.4349    0.0927 H   0  0  0  0  0
    0.9116   -1.3878    1.2819 H   0  0  0  0  0
    0.9604    0.0719    2.2498 H   0  0  0  0  0
    2.9606   -0.7437    0.0717 H   0  0  0  0  0
    2.6137    1.6839    3.0082 H   0  0  0  0  0
    3.3253    4.0341    2.8605 H   0  0  0  0  0
    4.7283    3.3810   -1.1549 H   0  0  0  0  0
    4.0035    1.0324   -1.0391 H   0  0  0  0  0
    5.2689   -0.5584    1.1804 H   0  0  0  0  0
    8.8764   -2.5202    3.1610 H   0  0  0  0  0
    7.3967   -3.8124    4.9824 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594302

>  <PubChem CID>
46226338

>  <Formula>
C15H15ClN2OS

>  <Molecular Weight>
306.808000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-3-cyclopropyl-N-(1,3-thiazol-2-yl)propanamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1CC(C2=CC=C(C=C2)Cl)C(=O)NC3=NC=CS3

>  <Isomeric SMILES>
C1CC1C[C@@H](C2=CC=C(C=C2)Cl)C(=O)NC3=NC=CS3

>  <InChI Std. ID>
InChI=1S/C15H15ClN2OS/c16-12-5-3-11(4-6-12)13(9-10-1-2-10)14(19)18-15-17-7-8-20-15/h3-8,10,13H,1-2,9H2,(H,17,18,19)/t13-/m0/s1

>  <InChI Key>
IXLDGZYBMMNXQT-ZDUSSCGKSA-N

