
 CHEMBL3323080

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.4327   -0.8737   -1.0531 C   0  0  0  0  0
    2.4250   -0.0276   -0.4367 N   0  0  0  0  0
    3.7179    0.1472   -0.8324 C   0  0  0  0  0
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    9.4632   -2.3924    1.4140 C   0  0  0  0  0
    8.8809   -1.1567    1.2516 N   0  0  0  0  0
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    6.8672    1.7842   -2.2301 C   0  0  0  0  0
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    6.1927    3.4475   -3.8264 C   0  0  0  0  0
    5.2564    3.8814   -2.8992 C   0  0  0  0  0
    5.0991    3.3187   -1.6704 N   0  0  0  0  0
    4.3691    5.0246   -3.2627 C   0  0  0  0  0
    4.3456    5.5954   -4.3412 O   0  0  0  0  0
    3.5542    5.4023   -2.2575 O   0  0  0  0  0
    1.8424   -1.3065   -1.9690 H   0  0  0  0  0
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    1.1714   -1.6666   -0.3481 H   0  0  0  0  0
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    3.2249    2.0046    1.8028 H   0  0  0  0  0
    8.3050    1.2228    2.6311 H   0  0  0  0  0
    6.9740    0.8309    3.7237 H   0  0  0  0  0
    5.7067   -0.3051    2.0378 H   0  0  0  0  0
    6.2573   -0.3303   -0.2354 H   0  0  0  0  0
    8.5064   -4.1567    2.3629 H   0  0  0  0  0
    9.2784   -0.3525    0.7890 H   0  0  0  0  0
   10.6263   -4.8531    1.4637 H   0  0  0  0  0
   12.8957   -5.4539    0.7110 H   0  0  0  0  0
   13.6483   -1.3923   -0.4021 H   0  0  0  0  0
   11.4005   -0.7404    0.3448 H   0  0  0  0  0
    7.6457    3.3833    4.9507 H   0  0  0  0  0
    7.2896    5.7239    5.6897 H   0  0  0  0  0
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    5.1210    6.5962    2.0708 H   0  0  0  0  0
    4.9862    4.3408    0.3662 H   0  0  0  0  0
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    7.7669    2.0219   -4.1750 H   0  0  0  0  0
    6.2861    3.9290   -4.7947 H   0  0  0  0  0
    3.0101    6.1219   -2.6365 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
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  2  6  1  0  0  0
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  4  5  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
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  9 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3323080

>  <PubChem CID>
118710531

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
6-[(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-2-carboxylic acid

>  <XlogP>
1.0

>  <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=CC=CC(=N7)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=CC=CC(=N7)C(=O)O

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

>  <InChI Key>
SJPXJRVMKATQCT-HLADLETHSA-N

