
 CHEMBL609870

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.4994    0.3400    0.0659 C   0  0  0  0  0
    1.9137    0.3099    0.6316 C   0  0  0  0  0
    2.6034    1.6966    0.6482 C   0  0  0  0  0
    1.8585    2.7180    1.5057 C   0  0  0  0  0
    1.5243    2.4470    2.8432 C   0  0  0  0  0
    0.8778    3.4069    3.6259 C   0  0  0  0  0
    0.5745    4.6524    3.0835 C   0  0  0  0  0
    0.9016    4.9423    1.7622 C   0  0  0  0  0
    1.5339    3.9766    0.9758 C   0  0  0  0  0
   -0.2006    5.8433    4.0535 Cl  0  0  0  0  0
    4.0455    1.5470    1.1694 C   0  0  0  0  0
    4.3493    0.6405    1.9547 O   0  0  0  0  0
    5.0161    2.4572    0.8802 N   0  0  0  0  0
    4.9973    3.4258   -0.0752 C   0  0  0  0  0
    4.1155    3.6593   -1.0126 N   0  0  0  0  0
    4.5349    4.7315   -1.7771 C   0  0  0  0  0
    5.7295    5.3032   -1.3940 C   0  0  0  0  0
    6.3679    4.4463   -0.0521 S   0  0  0  0  0
    0.1078   -0.6794   -0.0148 H   0  0  0  0  0
    0.4817    0.7899   -0.9313 H   0  0  0  0  0
   -0.1795    0.9033    0.7132 H   0  0  0  0  0
    2.5158   -0.3712    0.0156 H   0  0  0  0  0
    1.8852   -0.1379    1.6322 H   0  0  0  0  0
    2.6210    2.0221   -0.3946 H   0  0  0  0  0
    1.7726    1.4869    3.2927 H   0  0  0  0  0
    0.6233    3.1775    4.6570 H   0  0  0  0  0
    0.6732    5.9160    1.3380 H   0  0  0  0  0
    1.7827    4.2210   -0.0548 H   0  0  0  0  0
    5.8741    2.3482    1.4012 H   0  0  0  0  0
    3.9245    5.0602   -2.6099 H   0  0  0  0  0
    6.2447    6.1472   -1.8294 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609870

>  <PubChem CID>
46226334

>  <Formula>
C13H13ClN2OS

>  <Molecular Weight>
280.770000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H13ClN2OS/c1-2-11(9-3-5-10(14)6-4-9)12(17)16-13-15-7-8-18-13/h3-8,11H,2H2,1H3,(H,15,16,17)/t11-/m0/s1

>  <InChI Key>
HBKJYPZDYYGVDT-NSHDSACASA-N

