
 CHEMBL1914591

 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9092   -0.1836    0.0284 C   0  0  0  0  0
    2.4264   -0.0938    0.0631 C   0  0  0  0  0
    2.9050    1.3576    0.0220 C   0  0  0  0  0
    4.4322    1.4367    0.0469 C   0  0  0  0  0
    4.9218    2.8859    0.0151 C   0  0  0  0  0
    6.4500    2.9492    0.0262 C   0  0  0  0  0
    6.9573    4.3924    0.0050 C   0  0  0  0  0
    8.4865    4.4351    0.0120 C   0  0  0  0  0
    9.0139    5.8711    0.0012 C   0  0  0  0  0
   10.5437    5.8930    0.0165 C   0  0  0  0  0
   11.0899    7.3221    0.0248 C   0  0  0  0  0
   12.6196    7.3246    0.0454 C   0  0  0  0  0
   13.1837    8.7469    0.1165 C   0  0  0  0  0
   14.6839    8.7510    0.1462 C   0  0  0  0  0
   15.5838    8.7331   -0.9137 C   0  0  0  0  0
   17.2269    8.6944   -0.3895 S   0  0  0  0  0
   16.7391    8.7139    1.2787 C   0  0  0  0  0
   15.3767    8.7409    1.4065 C   0  0  0  0  0
   14.8866    8.7459    3.0924 S   0  0  0  0  0
   16.5256    8.7251    3.5854 C   0  0  0  0  0
   17.4082    8.7061    2.5368 C   0  0  0  0  0
   19.2855    8.6721    2.7277 Br  0  0  0  0  0
   15.3715    8.7334   -2.3508 C   0  0  0  0  0
   16.1953    8.6047   -3.2457 O   0  0  0  0  0
   14.0759    8.9225   -2.6854 O   0  0  0  0  0
    0.5911   -1.2303    0.0619 H   0  0  0  0  0
    0.5108    0.2632   -0.8880 H   0  0  0  0  0
    0.4656    0.3339    0.8849 H   0  0  0  0  0
    2.8384   -0.6463   -0.7894 H   0  0  0  0  0
    2.7944   -0.5811    0.9735 H   0  0  0  0  0
    2.4936    1.9049    0.8788 H   0  0  0  0  0
    2.5265    1.8445   -0.8850 H   0  0  0  0  0
    4.8406    0.8926   -0.8135 H   0  0  0  0  0
    4.8102    0.9424    0.9502 H   0  0  0  0  0
    4.5239    3.4278    0.8816 H   0  0  0  0  0
    4.5392    3.3850   -0.8834 H   0  0  0  0  0
    6.8445    2.4098   -0.8437 H   0  0  0  0  0
    6.8309    2.4409    0.9205 H   0  0  0  0  0
    6.5694    4.9318    0.8775 H   0  0  0  0  0
    6.5783    4.9040   -0.8879 H   0  0  0  0  0
    8.8717    3.8972   -0.8630 H   0  0  0  0  0
    8.8624    3.9143    0.9013 H   0  0  0  0  0
    8.6289    6.4110    0.8747 H   0  0  0  0  0
    8.6466    6.3927   -0.8908 H   0  0  0  0  0
   10.9269    5.3588   -0.8614 H   0  0  0  0  0
   10.9072    5.3585    0.9028 H   0  0  0  0  0
   10.7078    7.8552    0.9039 H   0  0  0  0  0
   10.7332    7.8598   -0.8620 H   0  0  0  0  0
   12.9987    6.8163   -0.8500 H   0  0  0  0  0
   12.9730    6.7449    0.9078 H   0  0  0  0  0
   12.7903    9.2476    1.0099 H   0  0  0  0  0
   12.8124    9.3453   -0.7212 H   0  0  0  0  0
   16.7575    8.7250    4.6419 H   0  0  0  0  0
   14.1056    8.9264   -3.6634 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914591

>  <PubChem CID>
53258796

>  <Formula>
C20H29BrO2S2

>  <Molecular Weight>
445.474000

>  <IUPAC Name>
3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid

>  <XlogP>
10.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCC1=C(SC2=C1SC=C2Br)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCC1=C(SC2=C1SC=C2Br)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H29BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17-19(16(21)14-24-17)25-18(15)20(22)23/h14H,2-13H2,1H3,(H,22,23)

>  <InChI Key>
AYKNFAXHCPLUOW-UHFFFAOYSA-N

