
 CHEMBL270162

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.0931   -1.5285    3.1253 C   0  0  0  0  0
    1.1370   -1.0685    3.5919 C   0  0  0  0  0
    2.3080   -1.3847    2.9032 C   0  0  0  0  0
    2.2567   -2.1618    1.7360 C   0  0  0  0  0
    1.0134   -2.6153    1.2732 C   0  0  0  0  0
   -0.1552   -2.3017    1.9679 C   0  0  0  0  0
    3.5253   -2.4934    0.9909 C   0  0  0  0  0
    4.0304   -1.2677    0.4539 O   0  0  0  0  0
    5.2351   -1.3179   -0.2114 C   0  0  0  0  0
    5.8510   -0.0872   -0.5572 C   0  0  0  0  0
    7.0704   -0.1346   -1.2705 C   0  0  0  0  0
    7.6665   -1.3472   -1.6100 C   0  0  0  0  0
    7.0641   -2.5446   -1.2587 C   0  0  0  0  0
    5.8530   -2.5309   -0.5665 C   0  0  0  0  0
    9.1524   -1.3613   -2.4756 Cl  0  0  0  0  0
    5.2401    1.2242   -0.2118 C   0  0  0  0  0
    3.9529    1.4305    0.0123 N   0  0  0  0  0
    3.7097    2.8029    0.2421 C   0  0  0  0  0
    4.8346    3.5995    0.2263 C   0  0  0  0  0
    6.2200    2.6465   -0.0523 S   0  0  0  0  0
    2.3424    3.3525    0.5044 C   0  0  0  0  0
    2.2076    4.5917    0.6760 O   0  0  0  0  0
    1.4324    2.4552    0.5603 O   0  0  0  0  0
    1.8620    0.5017    0.5894 Na  0  0  0  0  0
   -1.0036   -1.2954    3.6737 H   0  0  0  0  0
    1.1821   -0.4745    4.5031 H   0  0  0  0  0
    3.2633   -1.0286    3.2883 H   0  0  0  0  0
    0.9428   -3.2332    0.3789 H   0  0  0  0  0
   -1.1163   -2.6729    1.6169 H   0  0  0  0  0
    3.2979   -3.1953    0.1799 H   0  0  0  0  0
    4.2422   -2.9464    1.6865 H   0  0  0  0  0
    7.5695    0.7795   -1.5853 H   0  0  0  0  0
    7.5243   -3.4927   -1.5264 H   0  0  0  0  0
    5.4176   -3.4964   -0.3286 H   0  0  0  0  0
    4.8880    4.6700    0.3783 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  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 21  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  2  23  -1  24   1
M  END

>  <Chemical Name>
CHEMBL270162

>  <PubChem CID>
44455440

>  <Formula>
C17H11ClNNaO3S

>  <Molecular Weight>
367.779000

>  <IUPAC Name>
sodium;2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C3=NC(=CS3)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C3=NC(=CS3)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C17H12ClNO3S.Na/c18-12-6-7-15(22-9-11-4-2-1-3-5-11)13(8-12)16-19-14(10-23-16)17(20)21;/h1-8,10H,9H2,(H,20,21);/q;+1/p-1

>  <InChI Key>
APDKHDHVRYXUFD-UHFFFAOYSA-M

