
 CHEMBL258057

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.9568   -3.1302    4.9034 C   0  0  0  0  0
    4.8995   -4.2850    4.1245 C   0  0  0  0  0
    4.5318   -4.2056    2.7799 C   0  0  0  0  0
    4.2230   -2.9673    2.1996 C   0  0  0  0  0
    4.2651   -1.8153    2.9994 C   0  0  0  0  0
    4.6393   -1.8956    4.3412 C   0  0  0  0  0
    3.7797   -2.8875    0.7574 C   0  0  0  0  0
    4.2524   -1.7122    0.1023 O   0  0  0  0  0
    5.5354   -1.6399   -0.3574 C   0  0  0  0  0
    6.0935   -0.3478   -0.4893 C   0  0  0  0  0
    7.4217   -0.2368   -0.9565 C   0  0  0  0  0
    8.1533   -1.3647   -1.3182 C   0  0  0  0  0
    7.5836   -2.6264   -1.2213 C   0  0  0  0  0
    6.2777   -2.7630   -0.7446 C   0  0  0  0  0
    9.7726   -1.1935   -1.8724 Cl  0  0  0  0  0
    5.4453    0.9386   -0.0078 C   0  0  0  0  0
    3.9943    0.9964   -0.3448 C   0  0  0  0  0
    3.3760    0.9139   -1.5782 C   0  0  0  0  0
    1.6689    0.9963   -1.3932 S   0  0  0  0  0
    1.8633    1.1830    0.3042 C   0  0  0  0  0
    3.1210    1.2095    0.7091 N   0  0  0  0  0
    0.7317    1.2766    1.2768 C   0  0  0  0  0
    1.0449    1.4477    2.5229 O   0  0  0  0  0
   -0.4859    1.1306    0.9475 O   0  0  0  0  0
   -0.5332    1.0451    3.6581 Na  0  0  0  0  0
    5.2483   -3.1922    5.9482 H   0  0  0  0  0
    5.1418   -5.2486    4.5654 H   0  0  0  0  0
    4.4869   -5.1177    2.1892 H   0  0  0  0  0
    4.0087   -0.8446    2.5737 H   0  0  0  0  0
    4.6824   -0.9919    4.9430 H   0  0  0  0  0
    2.6846   -2.8234    0.7587 H   0  0  0  0  0
    4.0166   -3.7968    0.1966 H   0  0  0  0  0
    7.8948    0.7411   -1.0174 H   0  0  0  0  0
    8.1478   -3.5091   -1.5092 H   0  0  0  0  0
    5.8667   -3.7649   -0.6973 H   0  0  0  0  0
    5.9321    1.8120   -0.4577 H   0  0  0  0  0
    5.5917    1.0091    1.0788 H   0  0  0  0  0
    3.8310    0.7743   -2.5494 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  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 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  24  -1  25   1
M  END

>  <Chemical Name>
CHEMBL258057

>  <PubChem CID>
23678186

>  <Formula>
C18H13ClNNaO3S

>  <Molecular Weight>
381.806000

>  <IUPAC Name>
sodium;4-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-2-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)CC3=CSC(=N3)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)CC3=CSC(=N3)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C18H14ClNO3S.Na/c19-14-6-7-16(23-10-12-4-2-1-3-5-12)13(8-14)9-15-11-24-17(20-15)18(21)22;/h1-8,11H,9-10H2,(H,21,22);/q;+1/p-1

>  <InChI Key>
BFGHMBWTDNLRQA-UHFFFAOYSA-M

