
 CHEMBL3323082

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.6029   -2.0992    0.2399 C   0  0  0  0  0
    2.3577   -0.8756    0.3604 N   0  0  0  0  0
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    4.3552    3.2761   -1.5087 N   0  0  0  0  0
    4.1591    3.8075   -2.7365 C   0  0  0  0  0
    4.5305    3.1858   -3.9106 C   0  0  0  0  0
    5.1360    1.9378   -3.8155 C   0  0  0  0  0
    5.3638    1.3685   -2.5614 C   0  0  0  0  0
    5.5568    1.1731   -5.0115 C   0  0  0  0  0
    6.0882    0.0781   -5.0035 O   0  0  0  0  0
    5.2914    1.8195   -6.1611 O   0  0  0  0  0
    2.2359   -2.8750   -0.1973 H   0  0  0  0  0
    0.7426   -1.9098   -0.4063 H   0  0  0  0  0
    1.2764   -2.4044    1.2370 H   0  0  0  0  0
    4.1831   -1.4160   -0.5957 H   0  0  0  0  0
    2.5554    2.0860    1.3382 H   0  0  0  0  0
    8.3215    1.6258    1.9823 H   0  0  0  0  0
    7.3521    1.0033    3.3228 H   0  0  0  0  0
    5.9925   -0.3716    1.8972 H   0  0  0  0  0
    6.1065   -0.3321   -0.4454 H   0  0  0  0  0
    9.6923   -3.4156    1.9975 H   0  0  0  0  0
    8.8624   -0.1224   -0.4570 H   0  0  0  0  0
   11.6162   -3.8442    0.6222 H   0  0  0  0  0
   13.4188   -4.3915   -0.9679 H   0  0  0  0  0
   12.1367   -1.2463   -3.5696 H   0  0  0  0  0
   10.3169   -0.6693   -2.0236 H   0  0  0  0  0
    7.6877    3.6099    4.5032 H   0  0  0  0  0
    7.0342    5.8408    5.3696 H   0  0  0  0  0
    5.2805    7.1632    4.2396 H   0  0  0  0  0
    4.1466    6.2869    2.2041 H   0  0  0  0  0
    4.1920    4.0681    0.4438 H   0  0  0  0  0
    3.6801    4.7840   -2.7488 H   0  0  0  0  0
    4.3458    3.6660   -4.8656 H   0  0  0  0  0
    5.8370    0.3947   -2.4993 H   0  0  0  0  0
    5.6126    1.2094   -6.8596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  6  1  0  0  0
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  3 44  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
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  7 12  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
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 40 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323082

>  <PubChem CID>
86279005

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=C(C=N1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=NC=CC(=C7)C(=O)O

>  <Isomeric SMILES>
CN1C=C(C=N1)[C@@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=NC=CC(=C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H24FN7O2/c1-38-16-19(14-34-38)30(26-12-18(29(39)40)10-11-32-26)27-22(21-4-2-3-5-23(21)35-27)13-24(37-30)28-33-15-25(36-28)17-6-8-20(31)9-7-17/h2-12,14-16,24,35,37H,13H2,1H3,(H,33,36)(H,39,40)/t24-,30+/m1/s1

>  <InChI Key>
UHWQSESKOKODEV-HLADLETHSA-N

