
 CHEMBL594597

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.4059   -0.4095    0.0591 C   0  0  0  0  0
    3.4696    0.4937    0.3302 O   0  0  0  0  0
    4.1953    0.1161    1.4983 C   0  0  0  0  0
    5.2536    1.1711    1.8174 C   0  0  0  0  0
    4.7026    2.6126    1.9366 C   0  0  0  0  0
    3.6847    2.7216    3.0722 C   0  0  0  0  0
    2.3122    2.6884    2.7714 C   0  0  0  0  0
    1.3552    2.7011    3.7896 C   0  0  0  0  0
    1.7608    2.7626    5.1189 C   0  0  0  0  0
    3.1166    2.8063    5.4384 C   0  0  0  0  0
    4.0722    2.7769    4.4205 C   0  0  0  0  0
    0.5845    2.7669    6.3755 Cl  0  0  0  0  0
    5.8852    3.5746    2.1375 C   0  0  0  0  0
    6.8366    3.2639    2.8698 O   0  0  0  0  0
    5.9327    4.8183    1.5929 N   0  0  0  0  0
    5.1254    5.3563    0.6392 C   0  0  0  0  0
    4.0970    4.8437    0.0183 N   0  0  0  0  0
    3.6418    5.7399   -0.9298 C   0  0  0  0  0
    4.3258    6.9353   -0.9949 C   0  0  0  0  0
    5.5891    6.9330    0.1647 S   0  0  0  0  0
    1.8758   -0.0604   -0.8312 H   0  0  0  0  0
    1.7001   -0.4341    0.8954 H   0  0  0  0  0
    2.7965   -1.4127   -0.1351 H   0  0  0  0  0
    4.6880   -0.8458    1.3159 H   0  0  0  0  0
    3.5100   -0.0091    2.3439 H   0  0  0  0  0
    5.9978    1.1644    1.0095 H   0  0  0  0  0
    5.7810    0.8738    2.7323 H   0  0  0  0  0
    4.2103    2.8356    0.9919 H   0  0  0  0  0
    1.9828    2.6263    1.7351 H   0  0  0  0  0
    0.2995    2.6538    3.5374 H   0  0  0  0  0
    3.4354    2.8524    6.4772 H   0  0  0  0  0
    5.1254    2.7866    4.6993 H   0  0  0  0  0
    6.7342    5.3684    1.8657 H   0  0  0  0  0
    2.8005    5.4670   -1.5556 H   0  0  0  0  0
    4.1526    7.7786   -1.6481 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  3  1  0  0  0
  3  4  1  0  0  0
  3 24  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>
CHEMBL594597

>  <PubChem CID>
46226355

>  <Formula>
C14H15ClN2O2S

>  <Molecular Weight>
310.796000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COCCC(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2

>  <Isomeric SMILES>
COCC[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2

>  <InChI Std. ID>
InChI=1S/C14H15ClN2O2S/c1-19-8-6-12(10-2-4-11(15)5-3-10)13(18)17-14-16-7-9-20-14/h2-5,7,9,12H,6,8H2,1H3,(H,16,17,18)/t12-/m0/s1

>  <InChI Key>
FRVUAPNBUCXRLI-LBPRGKRZSA-N

