
 CHEMBL610333

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.5642   -2.9113    3.8587 C   0  0  0  0  0
    0.3902   -1.4232    3.4991 C   0  0  0  0  0
   -0.7667   -1.2945    2.4806 C   0  0  0  0  0
   -0.0660   -0.6881    4.7831 C   0  0  0  0  0
    1.6833   -0.7415    2.9051 C   0  0  0  0  0
    2.8240   -0.5520    3.9128 C   0  0  0  0  0
    2.9890    0.6909    4.5497 C   0  0  0  0  0
    4.0255    0.8912    5.4650 C   0  0  0  0  0
    4.9094   -0.1458    5.7458 C   0  0  0  0  0
    4.7651   -1.3824    5.1210 C   0  0  0  0  0
    3.7277   -1.5845    4.2061 C   0  0  0  0  0
    6.1853    0.1023    6.8713 Cl  0  0  0  0  0
    2.2166   -1.3499    1.5827 C   0  0  0  0  0
    1.8642   -2.4464    1.1655 O   0  0  0  0  0
    3.1177   -0.5061    0.9574 N   0  0  0  0  0
    3.6871   -0.7968   -0.2498 C   0  0  0  0  0
    3.4784   -1.8101   -1.0521 N   0  0  0  0  0
    4.2798   -1.6751   -2.1715 C   0  0  0  0  0
    5.0692   -0.5532   -2.1765 C   0  0  0  0  0
    4.8275    0.3688   -0.7733 S   0  0  0  0  0
    6.1792   -0.0467   -3.3772 Cl  0  0  0  0  0
    1.3724   -3.0668    4.5799 H   0  0  0  0  0
    0.7640   -3.5344    2.9832 H   0  0  0  0  0
   -0.3505   -3.3063    4.3176 H   0  0  0  0  0
   -0.5611   -1.8338    1.5506 H   0  0  0  0  0
   -0.9495   -0.2440    2.2240 H   0  0  0  0  0
   -1.6998   -1.6999    2.8884 H   0  0  0  0  0
    0.6416   -0.8325    5.6064 H   0  0  0  0  0
   -1.0362   -1.0629    5.1292 H   0  0  0  0  0
   -0.1741    0.3878    4.6076 H   0  0  0  0  0
    1.3649    0.2728    2.6115 H   0  0  0  0  0
    2.3012    1.5109    4.3530 H   0  0  0  0  0
    4.1327    1.8544    5.9559 H   0  0  0  0  0
    5.4536   -2.1924    5.3407 H   0  0  0  0  0
    3.6332   -2.5603    3.7293 H   0  0  0  0  0
    3.4311    0.3380    1.4150 H   0  0  0  0  0
    4.2412   -2.4294   -2.9478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 36  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 37  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610333

>  <PubChem CID>
46226274

>  <Formula>
C15H16Cl2N2OS

>  <Molecular Weight>
343.266000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N-(5-chloro-1,3-thiazol-2-yl)-3,3-dimethylbutanamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Cl

>  <Isomeric SMILES>
CC(C)(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Cl

>  <InChI Std. ID>
InChI=1S/C15H16Cl2N2OS/c1-15(2,3)12(9-4-6-10(16)7-5-9)13(20)19-14-18-8-11(17)21-14/h4-8,12H,1-3H3,(H,18,19,20)/t12-/m0/s1

>  <InChI Key>
BGHIUGMVXLYQHX-LBPRGKRZSA-N

