
 CHEMBL2260619

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.8986   -0.0992    0.0995 C   0  0  0  0  0
    2.2949   -0.0469    0.3637 O   0  0  0  0  0
    2.9190    1.1530    0.1367 C   0  0  0  0  0
    2.3684    2.4374    0.2699 C   0  0  0  0  0
    3.1788    3.5578    0.0210 C   0  0  0  0  0
    4.5173    3.4165   -0.3794 C   0  0  0  0  0
    5.0492    2.1313   -0.5117 C   0  0  0  0  0
    4.2601    1.0141   -0.2395 C   0  0  0  0  0
    5.3614    4.6334   -0.6801 C   0  0  0  0  0
    6.5386    4.8019    0.2870 C   0  0  0  0  0
    7.3349    6.0362   -0.0222 C   0  0  0  0  0
    7.4341    6.5796   -1.2158 N   0  0  0  0  0
    8.2519    7.6959   -1.1647 C   0  0  0  0  0
    8.5778    8.5313   -2.2522 C   0  0  0  0  0
    9.4205    9.6306   -2.0575 C   0  0  0  0  0
    9.9399    9.9040   -0.7962 C   0  0  0  0  0
    9.6325    9.0903    0.2988 C   0  0  0  0  0
    8.7839    7.9896    0.0919 C   0  0  0  0  0
    8.2255    6.8166    1.2225 S   0  0  0  0  0
    1.0766    2.5544    0.7134 O   0  0  0  0  0
    0.3579    3.6938    0.2531 C   0  0  0  0  0
    0.6347   -1.1477   -0.0715 H   0  0  0  0  0
    0.6241    0.4568   -0.8037 H   0  0  0  0  0
    0.3294    0.2400    0.9699 H   0  0  0  0  0
    2.7837    4.5607    0.1534 H   0  0  0  0  0
    6.0795    1.9854   -0.8281 H   0  0  0  0  0
    4.6879    0.0188   -0.3362 H   0  0  0  0  0
    4.7350    5.5349   -0.6515 H   0  0  0  0  0
    5.7201    4.5515   -1.7144 H   0  0  0  0  0
    7.2100    3.9363    0.2255 H   0  0  0  0  0
    6.1601    4.8406    1.3164 H   0  0  0  0  0
    8.1703    8.3124   -3.2340 H   0  0  0  0  0
    9.6689   10.2725   -2.8994 H   0  0  0  0  0
   10.5951   10.7613   -0.6580 H   0  0  0  0  0
   10.0396    9.3050    1.2820 H   0  0  0  0  0
   -0.7064    3.5083    0.4281 H   0  0  0  0  0
    0.4954    3.8533   -0.8222 H   0  0  0  0  0
    0.6370    4.5851    0.8231 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2260619

>  <PubChem CID>
76322924

>  <Formula>
C17H17NO2S

>  <Molecular Weight>
299.388000

>  <IUPAC Name>
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzothiazole

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCC2=NC3=CC=CC=C3S2)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCC2=NC3=CC=CC=C3S2)OC

>  <InChI Std. ID>
InChI=1S/C17H17NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17-18-13-5-3-4-6-16(13)21-17/h3-7,9,11H,8,10H2,1-2H3

>  <InChI Key>
ATMMPPXIZYWBPI-UHFFFAOYSA-N

