
 CHEMBL378094

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8831    0.0802    0.2605 C   0  0  0  0  0
    2.3728    0.1143    0.0720 C   0  0  0  0  0
    3.0809   -1.0924   -0.0540 C   0  0  0  0  0
    4.4795   -1.0458   -0.2003 C   0  0  0  0  0
    5.1743    0.1629   -0.2064 C   0  0  0  0  0
    4.4482    1.3667   -0.0867 C   0  0  0  0  0
    3.0574    1.3301    0.0533 C   0  0  0  0  0
    6.5654   -0.1457   -0.3033 C   0  0  0  0  0
    6.6939   -1.5231   -0.4159 C   0  0  0  0  0
    5.4178   -2.0550   -0.3328 N   0  0  0  0  0
    5.0886   -3.4710   -0.3670 C   0  0  0  0  0
    5.0663   -4.0709    1.0089 C   0  0  0  0  0
    4.1222   -4.0802    1.7809 O   0  0  0  0  0
    6.2378   -4.6391    1.3643 O   0  0  0  0  0
    7.9149   -2.3736   -0.5455 C   0  0  0  0  0
    7.6950    0.7758   -0.2437 C   0  0  0  0  0
    8.0025    1.5034    0.9367 C   0  0  0  0  0
    7.2874    1.3980    2.1581 C   0  0  0  0  0
    7.6317    2.1683    3.2666 C   0  0  0  0  0
    8.7055    3.0400    3.1749 C   0  0  0  0  0
    9.4324    3.1400    1.9909 C   0  0  0  0  0
    9.1016    2.3888    0.8724 C   0  0  0  0  0
    9.8495    2.5442   -0.2322 N   0  0  0  0  0
    9.5261    1.8327   -1.3313 C   0  0  0  0  0
    8.4671    0.9534   -1.3915 C   0  0  0  0  0
    9.1410    4.0029    4.5326 Cl  0  0  0  0  0
    0.4507    1.0856    0.2246 H   0  0  0  0  0
    0.6386   -0.3602    1.2324 H   0  0  0  0  0
    0.4137   -0.5111   -0.5323 H   0  0  0  0  0
    2.5503   -2.0398   -0.0198 H   0  0  0  0  0
    4.9668    2.3217   -0.0876 H   0  0  0  0  0
    2.5169    2.2683    0.1585 H   0  0  0  0  0
    5.8010   -3.9995   -1.0066 H   0  0  0  0  0
    4.1077   -3.6024   -0.8351 H   0  0  0  0  0
    6.0923   -4.9359    2.2881 H   0  0  0  0  0
    8.8117   -1.7787   -0.7383 H   0  0  0  0  0
    7.8160   -3.0763   -1.3786 H   0  0  0  0  0
    8.0885   -2.9374    0.3752 H   0  0  0  0  0
    6.4461    0.7136    2.2513 H   0  0  0  0  0
    7.0594    2.0812    4.1861 H   0  0  0  0  0
   10.2767    3.8219    1.9297 H   0  0  0  0  0
   10.1651    1.9997   -2.1938 H   0  0  0  0  0
    8.2494    0.4185   -2.3094 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378094

>  <PubChem CID>
44414741

>  <Formula>
C21H17ClN2O2

>  <Molecular Weight>
364.829000

>  <IUPAC Name>
2-[3-(7-chloroquinolin-4-yl)-2,6-dimethylindol-1-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(=C(N2CC(=O)O)C)C3=C4C=CC(=CC4=NC=C3)Cl

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C(=C(N2CC(=O)O)C)C3=C4C=CC(=CC4=NC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H17ClN2O2/c1-12-3-5-17-19(9-12)24(11-20(25)26)13(2)21(17)16-7-8-23-18-10-14(22)4-6-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)

>  <InChI Key>
BBXFOTRWNRLFBT-UHFFFAOYSA-N

