
 CHEMBL3400997

 51 54  0  0  0  0  0  0  0  0999 V2000
    6.1250    2.5835   -1.2625 C   0  0  0  0  0
    6.0350    1.9948   -0.0032 C   0  0  0  0  0
    7.0617    1.1694    0.4582 C   0  0  0  0  0
    8.1882    0.9157   -0.3396 C   0  0  0  0  0
    8.2689    1.5229   -1.6033 C   0  0  0  0  0
    7.2419    2.3497   -2.0615 C   0  0  0  0  0
    9.3243    0.0291    0.1459 C   0  0  0  0  0
   10.3549    0.8829    0.9043 C   0  0  0  0  0
   11.5261    0.0471    1.4119 C   0  0  0  0  0
   12.6146    0.9379    1.9308 C   0  0  0  0  0
   13.5324    1.4022    1.2748 O   0  0  0  0  0
   12.4707    1.2395    3.2326 O   0  0  0  0  0
    8.8483   -0.9879    1.0448 O   0  0  0  0  0
    8.5913   -2.2286    0.5212 C   0  0  0  0  0
    8.7863   -3.3284    1.3675 C   0  0  0  0  0
    8.5249   -4.6226    0.8992 C   0  0  0  0  0
    8.0653   -4.8255   -0.4050 C   0  0  0  0  0
    7.8527   -3.7341   -1.2453 C   0  0  0  0  0
    8.0999   -2.4397   -0.7721 C   0  0  0  0  0
    7.3891   -3.7923   -2.5314 O   0  0  0  0  0
    7.3824   -5.0756   -3.1576 C   0  0  0  0  0
    6.8530   -4.9457   -4.5752 C   0  0  0  0  0
    7.5316   -5.6132   -5.6211 C   0  0  0  0  0
    6.9611   -5.5147   -6.9137 C   0  0  0  0  0
    7.4452   -6.0780   -8.0315 N   0  0  0  0  0
    6.4004   -5.6596   -9.2552 S   0  0  0  0  0
    5.2883   -4.7488   -8.4212 N   0  0  0  0  0
    5.6940   -4.7348   -7.1422 C   0  0  0  0  0
    5.0440   -4.0810   -6.0708 C   0  0  0  0  0
    5.6505   -4.2150   -4.8068 C   0  0  0  0  0
    9.2699   -3.1611    2.7081 C   0  0  0  0  0
    9.6750   -3.0647    3.7922 N   0  0  0  0  0
    5.3258    3.2278   -1.6194 H   0  0  0  0  0
    5.1659    2.1794    0.6228 H   0  0  0  0  0
    6.9761    0.7225    1.4471 H   0  0  0  0  0
    9.1351    1.3570   -2.2405 H   0  0  0  0  0
    7.3145    2.8141   -3.0416 H   0  0  0  0  0
    9.8344   -0.4298   -0.7124 H   0  0  0  0  0
    9.8811    1.3739    1.7652 H   0  0  0  0  0
   10.7257    1.6860    0.2537 H   0  0  0  0  0
   11.9525   -0.5673    0.6105 H   0  0  0  0  0
   11.2191   -0.6418    2.2063 H   0  0  0  0  0
   13.2295    1.8251    3.4355 H   0  0  0  0  0
    8.6768   -5.4825    1.5500 H   0  0  0  0  0
    7.8693   -5.8453   -0.7210 H   0  0  0  0  0
    7.8844   -1.6068   -1.4352 H   0  0  0  0  0
    6.7224   -5.7699   -2.6236 H   0  0  0  0  0
    8.4051   -5.4729   -3.1765 H   0  0  0  0  0
    8.4399   -6.1827   -5.4629 H   0  0  0  0  0
    4.1305   -3.5177   -6.2177 H   0  0  0  0  0
    5.1646   -3.7262   -3.9593 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3400997

>  <PubChem CID>
73669995

>  <Formula>
C24H19N3O4S

>  <Molecular Weight>
445.493000

>  <IUPAC Name>
4-[5-(2,1,3-benzothiadiazol-5-ylmethoxy)-2-cyanophenoxy]-4-phenylbutanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=NSN=C4C=C3)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=NSN=C4C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C24H19N3O4S/c25-14-18-7-8-19(30-15-16-6-9-20-21(12-16)27-32-26-20)13-23(18)31-22(10-11-24(28)29)17-4-2-1-3-5-17/h1-9,12-13,22H,10-11,15H2,(H,28,29)

>  <InChI Key>
BRNLOCVNSLNZBE-UHFFFAOYSA-N

