
 CHEMBL103580

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0658    0.4538   -0.0506 C   0  0  0  0  0
    2.5415    0.2866   -0.0865 C   0  0  0  0  0
    3.3434   -0.8490   -0.0935 C   0  0  0  0  0
    4.7052   -0.3921   -0.1702 C   0  0  0  0  0
    4.6850    0.9997   -0.1559 C   0  0  0  0  0
    3.3684    1.3824   -0.0980 N   0  0  0  0  0
    5.8468    1.7784   -0.1956 C   0  0  0  0  0
    7.0745    1.1121   -0.2550 C   0  0  0  0  0
    7.1431   -0.2841   -0.2866 C   0  0  0  0  0
    5.9578   -1.0392   -0.2446 C   0  0  0  0  0
    8.4803   -0.9810   -0.3219 C   0  0  0  0  0
    8.9823   -1.2906    1.0807 C   0  0  0  0  0
   10.3023   -1.9928    1.0008 C   0  0  0  0  0
   10.4725   -3.1939    0.8770 O   0  0  0  0  0
   11.3485   -1.1468    1.0302 O   0  0  0  0  0
    2.8932   -2.2780   -0.0716 C   0  0  0  0  0
    2.8243   -2.6872    1.3798 C   0  0  0  0  0
    1.6560   -2.5024    2.1270 C   0  0  0  0  0
    1.6422   -2.8938    3.4575 C   0  0  0  0  0
    2.6947   -3.4543    4.0889 N   0  0  0  0  0
    3.8143   -3.6236    3.3551 C   0  0  0  0  0
    3.9259   -3.2655    2.0200 C   0  0  0  0  0
    0.5536   -0.4377   -0.4238 H   0  0  0  0  0
    0.7531    1.2985   -0.6734 H   0  0  0  0  0
    0.7306    0.6396    0.9745 H   0  0  0  0  0
    3.0576    2.3440   -0.0780 H   0  0  0  0  0
    5.8042    2.8624   -0.1764 H   0  0  0  0  0
    7.9882    1.7031   -0.2766 H   0  0  0  0  0
    6.0037   -2.1239   -0.2668 H   0  0  0  0  0
    9.2067   -0.3579   -0.8597 H   0  0  0  0  0
    8.3968   -1.9036   -0.9113 H   0  0  0  0  0
    8.2855   -1.9382    1.6262 H   0  0  0  0  0
    9.0912   -0.3812    1.6837 H   0  0  0  0  0
   12.1324   -1.7309    0.9561 H   0  0  0  0  0
    3.5892   -2.9224   -0.6210 H   0  0  0  0  0
    1.9155   -2.3983   -0.5517 H   0  0  0  0  0
    0.7702   -2.0586    1.6869 H   0  0  0  0  0
    0.7542   -2.7620    4.0686 H   0  0  0  0  0
    4.6509   -4.0711    3.8837 H   0  0  0  0  0
    4.8596   -3.4346    1.4959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103580

>  <PubChem CID>
44332843

>  <Formula>
C18H18N2O2

>  <Molecular Weight>
294.354000

>  <IUPAC Name>
3-[2-methyl-3-(pyridin-4-ylmethyl)-1H-indol-5-yl]propanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=C(N1)C=CC(=C2)CCC(=O)O)CC3=CC=NC=C3

>  <Isomeric SMILES>
CC1=C(C2=C(N1)C=CC(=C2)CCC(=O)O)CC3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C18H18N2O2/c1-12-15(10-14-6-8-19-9-7-14)16-11-13(3-5-18(21)22)2-4-17(16)20-12/h2,4,6-9,11,20H,3,5,10H2,1H3,(H,21,22)

>  <InChI Key>
AOOOAFRVIKPTRE-UHFFFAOYSA-N

