
 SCHEMBL6118789

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.2040   -0.1014   -0.3309 C   0  0  0  0  0
    2.5937   -0.0937   -0.0297 O   0  0  0  0  0
    3.1937    1.1338    0.0540 C   0  0  0  0  0
    4.5898    1.1034   -0.0039 C   0  0  0  0  0
    5.3264    2.3027    0.0545 C   0  0  0  0  0
    4.6572    3.5140    0.2096 C   0  0  0  0  0
    3.2522    3.5567    0.2674 C   0  0  0  0  0
    2.5367    2.3522    0.1928 C   0  0  0  0  0
    5.6272    4.5174    0.2809 N   0  0  0  0  0
    6.8816    3.9703    0.0457 C   0  0  0  0  0
    6.7040    2.5996   -0.0451 C   0  0  0  0  0
    8.2351    4.6301   -0.1047 C   0  0  0  0  0
    9.3243    3.9347   -0.6028 C   0  0  0  0  0
   10.7498    4.8769   -0.6934 S   0  0  0  0  0
    9.9428    6.2326   -0.0513 C   0  0  0  0  0
    8.6132    5.9692    0.2065 C   0  0  0  0  0
    5.2874    5.9293    0.4369 C   0  0  0  0  0
    5.2511    6.3582    1.8874 C   0  0  0  0  0
    4.1320    6.1280    2.6863 C   0  0  0  0  0
    4.1425    6.5402    4.0176 C   0  0  0  0  0
    5.2722    7.1640    4.5320 C   0  0  0  0  0
    6.3511    7.3656    3.6828 C   0  0  0  0  0
    6.3431    6.9941    2.3747 N   0  0  0  0  0
    7.6114    8.0154    4.1589 C   0  0  0  0  0
    8.5510    8.3780    3.4733 O   0  0  0  0  0
    7.6495    8.1681    5.5006 O   0  0  0  0  0
    0.9073   -1.1392   -0.5107 H   0  0  0  0  0
    0.9908    0.4682   -1.2420 H   0  0  0  0  0
    0.6173    0.2713    0.5147 H   0  0  0  0  0
    5.1050    0.1541   -0.1204 H   0  0  0  0  0
    2.7089    4.4905    0.3585 H   0  0  0  0  0
    1.4543    2.4048    0.2533 H   0  0  0  0  0
    7.4828    1.8631   -0.1907 H   0  0  0  0  0
    9.3698    2.9114   -0.9454 H   0  0  0  0  0
   10.4725    7.1604    0.1169 H   0  0  0  0  0
    7.9852    6.7339    0.6340 H   0  0  0  0  0
    4.3128    6.1063   -0.0319 H   0  0  0  0  0
    5.9933    6.5260   -0.1449 H   0  0  0  0  0
    3.2506    5.6341    2.2938 H   0  0  0  0  0
    3.2764    6.3671    4.6513 H   0  0  0  0  0
    5.3014    7.4811    5.5688 H   0  0  0  0  0
    8.5387    8.5537    5.6533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL6118789

>  <PubChem CID>
50907864

>  <Formula>
C20H16N2O3S

>  <Molecular Weight>
364.419000

>  <IUPAC Name>
6-[(5-methoxy-2-thiophen-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=CSC=C3)CC4=CC=CC(=N4)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=CSC=C3)CC4=CC=CC(=N4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H16N2O3S/c1-25-16-5-6-18-14(9-16)10-19(13-7-8-26-12-13)22(18)11-15-3-2-4-17(21-15)20(23)24/h2-10,12H,11H2,1H3,(H,23,24)

>  <InChI Key>
HZELXPSZKJJBLK-UHFFFAOYSA-N

