
 CHEMBL594738

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.3851   -0.3770   -3.9453 C   0  0  0  0  0
    2.2011   -0.3846   -2.8838 C   0  0  0  0  0
    2.6071    0.8535   -2.1245 C   0  0  0  0  0
    4.1425    1.0344   -2.0269 C   0  0  0  0  0
    4.7823    1.2929   -3.3909 C   0  0  0  0  0
    4.4425    2.4196   -4.1578 C   0  0  0  0  0
    5.0686    2.6616   -5.3839 C   0  0  0  0  0
    6.0437    1.7838   -5.8494 C   0  0  0  0  0
    6.3877    0.6577   -5.1080 C   0  0  0  0  0
    5.7525    0.4095   -3.8903 C   0  0  0  0  0
    6.8338    2.0956   -7.3460 Cl  0  0  0  0  0
    4.4603    2.1890   -1.0609 C   0  0  0  0  0
    3.6430    3.0931   -0.8519 O   0  0  0  0  0
    5.6770    2.3091   -0.4581 N   0  0  0  0  0
    6.6963    1.4049   -0.4503 C   0  0  0  0  0
    6.7276    0.1800   -0.9054 N   0  0  0  0  0
    7.9849   -0.3560   -0.6930 C   0  0  0  0  0
    8.8825    0.4745   -0.0602 C   0  0  0  0  0
    8.1239    1.9715    0.2986 S   0  0  0  0  0
    1.1260   -1.3003   -4.4540 H   0  0  0  0  0
    0.9599    0.5441   -4.3317 H   0  0  0  0  0
    2.5987   -1.3341   -2.5314 H   0  0  0  0  0
    2.1965    0.7621   -1.1100 H   0  0  0  0  0
    2.1331    1.7419   -2.5611 H   0  0  0  0  0
    4.5231    0.1034   -1.5967 H   0  0  0  0  0
    3.6916    3.1242   -3.8039 H   0  0  0  0  0
    4.7945    3.5383   -5.9641 H   0  0  0  0  0
    7.1507   -0.0283   -5.4665 H   0  0  0  0  0
    6.0327   -0.4756   -3.3223 H   0  0  0  0  0
    5.8210    3.1650    0.0577 H   0  0  0  0  0
    8.1915   -1.3658   -1.0265 H   0  0  0  0  0
    9.9121    0.2774    0.2036 H   0  0  0  0  0
  1  2  2  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
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594738

>  <PubChem CID>
46226356

>  <Formula>
C14H13ClN2OS

>  <Molecular Weight>
292.781000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C14H13ClN2OS/c1-2-3-12(10-4-6-11(15)7-5-10)13(18)17-14-16-8-9-19-14/h2,4-9,12H,1,3H2,(H,16,17,18)/t12-/m0/s1

>  <InChI Key>
HSOAIKDJQLYYGH-LBPRGKRZSA-N

