
 CHEMBL594737

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.7494   -0.5639    0.6967 C   0  0  0  0  0
    2.2830   -0.5243    0.5063 C   0  0  0  0  0
    2.8939   -1.6229    1.3973 C   0  0  0  0  0
    2.5652   -0.8898   -0.9691 C   0  0  0  0  0
    2.8520    0.9156    0.8052 C   0  0  0  0  0
    2.4119    1.5206    2.1448 C   0  0  0  0  0
    3.0673    1.2451    3.3551 C   0  0  0  0  0
    2.6142    1.7897    4.5612 C   0  0  0  0  0
    1.4897    2.6078    4.5744 C   0  0  0  0  0
    0.8194    2.8942    3.3898 C   0  0  0  0  0
    1.2810    2.3595    2.1833 C   0  0  0  0  0
    0.9202    3.2602    6.0606 Cl  0  0  0  0  0
    4.3891    0.9921    0.5918 C   0  0  0  0  0
    5.1690    0.4300    1.3541 O   0  0  0  0  0
    4.7491    1.7106   -0.5312 N   0  0  0  0  0
    6.0250    1.9479   -0.9841 C   0  0  0  0  0
    6.2292    2.7060   -2.0326 N   0  0  0  0  0
    7.5934    2.8285   -2.2385 C   0  0  0  0  0
    8.4344    2.1409   -1.3697 C   0  0  0  0  0
    7.4137    1.2957   -0.2585 S   0  0  0  0  0
    9.8114    2.1249   -1.3207 N   0  0  0  0  0
   10.5700    2.9186   -2.2819 C   0  0  0  0  0
   10.5038    0.9484   -0.7953 C   0  0  0  0  0
    0.2552    0.2165    0.1076 H   0  0  0  0  0
    0.4668   -0.4332    1.7468 H   0  0  0  0  0
    0.3363   -1.5276    0.3763 H   0  0  0  0  0
    2.7235   -1.4278    2.4600 H   0  0  0  0  0
    3.9702   -1.7320    1.2359 H   0  0  0  0  0
    2.4444   -2.5982    1.1752 H   0  0  0  0  0
    2.1290   -0.1489   -1.6488 H   0  0  0  0  0
    2.1339   -1.8648   -1.2246 H   0  0  0  0  0
    3.6387   -0.9479   -1.1759 H   0  0  0  0  0
    2.4117    1.5755    0.0415 H   0  0  0  0  0
    3.9408    0.5960    3.3862 H   0  0  0  0  0
    3.1430    1.5631    5.4832 H   0  0  0  0  0
   -0.0649    3.5257    3.3977 H   0  0  0  0  0
    0.7318    2.5897    1.2723 H   0  0  0  0  0
    4.0492    2.1757   -1.0904 H   0  0  0  0  0
    7.9312    3.4479   -3.0591 H   0  0  0  0  0
   10.2067    3.9519   -2.3146 H   0  0  0  0  0
   10.5059    2.4834   -3.2847 H   0  0  0  0  0
   11.6274    2.9710   -1.9993 H   0  0  0  0  0
   10.1279    0.6486    0.1880 H   0  0  0  0  0
   11.5725    1.1529   -0.6627 H   0  0  0  0  0
   10.4071    0.1055   -1.4886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 38  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 39  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594737

>  <PubChem CID>
46226308

>  <Formula>
C17H22ClN3OS

>  <Molecular Weight>
351.893000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H22ClN3OS/c1-17(2,3)14(11-6-8-12(18)9-7-11)15(22)20-16-19-10-13(23-16)21(4)5/h6-10,14H,1-5H3,(H,19,20,22)/t14-/m0/s1

>  <InChI Key>
JVYOCTMKSMPLTP-AWEZNQCLSA-N

