
 CHEMBL404176

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2443   -0.6122    1.5545 C   0  0  0  0  0
    3.3314   -0.0788    0.1327 C   0  0  0  0  0
    3.7518    1.3555    0.0892 C   0  0  0  0  0
    2.9213    2.4501    0.1038 C   0  0  0  0  0
    3.6534    3.6330    0.0540 N   0  0  0  0  0
    5.0119    3.2697   -0.0003 C   0  0  0  0  0
    5.0782    1.8634    0.0237 C   0  0  0  0  0
    6.3380    1.2222   -0.0164 C   0  0  0  0  0
    7.5103    1.9749   -0.0826 C   0  0  0  0  0
    7.4380    3.3571   -0.1077 C   0  0  0  0  0
    6.2076    4.0224   -0.0669 C   0  0  0  0  0
    8.8920    4.2782   -0.1900 Cl  0  0  0  0  0
    3.0060    4.8924    0.0642 C   0  0  0  0  0
    1.6868    5.0012    0.1316 N   0  0  0  0  0
    1.3463    6.3763    0.1176 C   0  0  0  0  0
    2.4235    7.2382    0.0437 C   0  0  0  0  0
    3.8778    6.3488   -0.0097 S   0  0  0  0  0
   -0.0638    6.8768    0.1791 C   0  0  0  0  0
   -0.2706    8.1182    0.1593 O   0  0  0  0  0
   -0.9385    5.9464    0.2508 O   0  0  0  0  0
   -0.5567    4.0284    0.3089 Na  0  0  0  0  0
    2.9347   -1.6622    1.5480 H   0  0  0  0  0
    2.5152   -0.0466    2.1450 H   0  0  0  0  0
    4.2120   -0.5457    2.0636 H   0  0  0  0  0
    2.3542   -0.1884   -0.3532 H   0  0  0  0  0
    4.0339   -0.6915   -0.4439 H   0  0  0  0  0
    1.8445    2.4911    0.1466 H   0  0  0  0  0
    6.4005    0.1370    0.0036 H   0  0  0  0  0
    8.4723    1.4704   -0.1143 H   0  0  0  0  0
    6.2131    5.1049   -0.0881 H   0  0  0  0  0
    2.4030    8.3210    0.0210 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  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 30  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  CHG  2  20  -1  21   1
M  END

>  <Chemical Name>
CHEMBL404176

>  <PubChem CID>
44448892

>  <Formula>
C14H10ClN2NaO2S

>  <Molecular Weight>
328.746000

>  <IUPAC Name>
sodium;2-(6-chloro-3-ethylindol-1-yl)-1,3-thiazole-4-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CN(C2=C1C=CC(=C2)Cl)C3=NC(=CS3)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCC1=CN(C2=C1C=CC(=C2)Cl)C3=NC(=CS3)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C14H11ClN2O2S.Na/c1-2-8-6-17(12-5-9(15)3-4-10(8)12)14-16-11(7-20-14)13(18)19;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1

>  <InChI Key>
AAFLCIOJXSTSDK-UHFFFAOYSA-M

