
 CHEMBL3236948

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.6958    0.2858   -2.1301 C   0  0  0  0  0
    2.9349    0.1245   -0.6664 C   0  0  0  0  0
    2.8630    1.0554    0.3545 C   0  0  0  0  0
    3.2112    0.4173    1.5778 C   0  0  0  0  0
    3.4597   -0.9269    1.2817 C   0  0  0  0  0
    3.2486   -1.0883   -0.0783 N   0  0  0  0  0
    3.3352   -2.3624   -0.7812 C   0  0  0  0  0
    1.9982   -3.0501   -0.8746 C   0  0  0  0  0
    1.0374   -2.9416   -0.1315 O   0  0  0  0  0
    1.9471   -3.9171   -1.9111 O   0  0  0  0  0
    3.8231   -1.8500    2.2795 C   0  0  0  0  0
    3.9404   -1.3875    3.5931 C   0  0  0  0  0
    3.6929   -0.0571    3.8955 C   0  0  0  0  0
    3.3251    0.8575    2.9125 C   0  0  0  0  0
    3.8084    0.3580    5.1645 F   0  0  0  0  0
    2.4793    2.4312    0.1902 C   0  0  0  0  0
    3.4350    3.3655    0.0243 C   0  0  0  0  0
    3.1892    4.7191   -0.1462 N   0  0  0  0  0
    1.8848    5.2166   -0.2651 C   0  0  0  0  0
    1.6184    6.3887   -0.5217 O   0  0  0  0  0
    0.7796    4.2489   -0.0520 C   0  0  0  0  0
   -0.5479    4.7039   -0.0775 C   0  0  0  0  0
   -1.5962    3.8162    0.1562 C   0  0  0  0  0
   -1.3210    2.4767    0.4152 C   0  0  0  0  0
    0.0010    2.0215    0.4302 C   0  0  0  0  0
    1.0717    2.9013    0.1923 C   0  0  0  0  0
    4.3057    5.6679   -0.3295 C   0  0  0  0  0
    5.4776    5.4451    0.6330 C   0  0  0  0  0
    4.7808    5.6805   -1.7833 C   0  0  0  0  0
    3.5535   -0.0773   -2.7054 H   0  0  0  0  0
    2.5486    1.3354   -2.4023 H   0  0  0  0  0
    1.8041   -0.2690   -2.4373 H   0  0  0  0  0
    4.0448   -3.0112   -0.2609 H   0  0  0  0  0
    3.7286   -2.1667   -1.7830 H   0  0  0  0  0
    1.0442   -4.2991   -1.8558 H   0  0  0  0  0
    4.0039   -2.8962    2.0558 H   0  0  0  0  0
    4.2198   -2.0695    4.3907 H   0  0  0  0  0
    3.1308    1.8902    3.1821 H   0  0  0  0  0
    4.4775    3.0597    0.0133 H   0  0  0  0  0
   -0.7634    5.7525   -0.2722 H   0  0  0  0  0
   -2.6236    4.1712    0.1426 H   0  0  0  0  0
   -2.1343    1.7808    0.6079 H   0  0  0  0  0
    0.1806    0.9677    0.6363 H   0  0  0  0  0
    3.9240    6.6726   -0.1077 H   0  0  0  0  0
    6.0463    4.5413    0.3919 H   0  0  0  0  0
    5.1238    5.3597    1.6660 H   0  0  0  0  0
    6.1756    6.2879    0.5840 H   0  0  0  0  0
    5.1813    4.7059   -2.0817 H   0  0  0  0  0
    5.5655    6.4304   -1.9290 H   0  0  0  0  0
    3.9546    5.9213   -2.4610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3236948

>  <PubChem CID>
57505249

>  <Formula>
C23H21FN2O3

>  <Molecular Weight>
392.430000

>  <IUPAC Name>
2-[5-fluoro-2-methyl-3-(1-oxo-2-propan-2-ylisoquinolin-4-yl)indol-1-yl]acetic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)C3=CN(C(=O)C4=CC=CC=C43)C(C)C

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)C3=CN(C(=O)C4=CC=CC=C43)C(C)C

>  <InChI Std. ID>
InChI=1S/C23H21FN2O3/c1-13(2)25-11-19(16-6-4-5-7-17(16)23(25)29)22-14(3)26(12-21(27)28)20-9-8-15(24)10-18(20)22/h4-11,13H,12H2,1-3H3,(H,27,28)

>  <InChI Key>
IJTCACUKYBFEGJ-UHFFFAOYSA-N

