
 SCHEMBL6118481

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.0959   -0.1276    0.1928 C   0  0  0  0  0
    2.6004   -0.1048    0.1353 C   0  0  0  0  0
    3.3246   -1.3016    0.0465 C   0  0  0  0  0
    4.7216   -1.2682   -0.0295 C   0  0  0  0  0
    5.4014   -0.0333    0.0284 C   0  0  0  0  0
    6.7677    0.3238   -0.0400 C   0  0  0  0  0
    6.8862    1.6991    0.0768 C   0  0  0  0  0
    5.5997    2.1948    0.2409 N   0  0  0  0  0
    4.6781    1.1480    0.1551 C   0  0  0  0  0
    3.2718    1.1312    0.1754 C   0  0  0  0  0
    5.1916    3.5933    0.3519 C   0  0  0  0  0
    5.0016    4.0285    1.7890 C   0  0  0  0  0
    3.7717    3.8911    2.4310 C   0  0  0  0  0
    3.6397    4.2958    3.7577 C   0  0  0  0  0
    4.7368    4.8288    4.4221 C   0  0  0  0  0
    5.9292    4.9499    3.7228 C   0  0  0  0  0
    6.0670    4.5740    2.4226 N   0  0  0  0  0
    7.1551    5.5211    4.3616 C   0  0  0  0  0
    8.1978    5.8230    3.8066 O   0  0  0  0  0
    7.0249    5.6832    5.6961 O   0  0  0  0  0
    8.2205    2.4119    0.0273 C   0  0  0  0  0
    9.3714    1.7633   -0.3883 C   0  0  0  0  0
   10.7629    2.7592   -0.3563 S   0  0  0  0  0
    9.8566    4.0756    0.2332 C   0  0  0  0  0
    8.5219    3.7598    0.3817 C   0  0  0  0  0
    2.5767   -2.4519    0.0111 O   0  0  0  0  0
    3.2656   -3.6716    0.2575 C   0  0  0  0  0
    0.7573   -0.7325    1.0409 H   0  0  0  0  0
    0.6871   -0.5391   -0.7355 H   0  0  0  0  0
    0.6831    0.8785    0.3241 H   0  0  0  0  0
    5.3112   -2.1701   -0.1414 H   0  0  0  0  0
    7.5823   -0.3786   -0.1552 H   0  0  0  0  0
    2.6982    2.0491    0.2214 H   0  0  0  0  0
    4.2611    3.7242   -0.2126 H   0  0  0  0  0
    5.9242    4.2177   -0.1635 H   0  0  0  0  0
    2.9103    3.4784    1.9193 H   0  0  0  0  0
    2.6867    4.1905    4.2702 H   0  0  0  0  0
    4.6527    5.1443    5.4564 H   0  0  0  0  0
    7.9052    6.0217    5.9650 H   0  0  0  0  0
    9.4845    0.7452   -0.7305 H   0  0  0  0  0
   10.3366    5.0190    0.4552 H   0  0  0  0  0
    7.8340    4.4930    0.7707 H   0  0  0  0  0
    2.5167   -4.4630    0.3560 H   0  0  0  0  0
    3.8298   -3.6296    1.1953 H   0  0  0  0  0
    3.9147   -3.9312   -0.5843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL6118481

>  <PubChem CID>
50907868

>  <Formula>
C21H18N2O3S

>  <Molecular Weight>
378.446000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C2C=C(N(C2=C1)CC3=CC=CC(=N3)C(=O)O)C4=CSC=C4)OC

>  <Isomeric SMILES>
CC1=C(C=C2C=C(N(C2=C1)CC3=CC=CC(=N3)C(=O)O)C4=CSC=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H18N2O3S/c1-13-8-18-15(10-20(13)26-2)9-19(14-6-7-27-12-14)23(18)11-16-4-3-5-17(22-16)21(24)25/h3-10,12H,11H2,1-2H3,(H,24,25)

>  <InChI Key>
CTPVPIPUPQBRGA-UHFFFAOYSA-N

