
 CHEMBL3323084

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.0607   -0.7285   -0.6914 C   0  0  0  0  0
    2.1223    0.0874   -0.1540 N   0  0  0  0  0
    3.3936    0.2055   -0.6321 C   0  0  0  0  0
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    5.4585    1.6733    0.0620 C   0  0  0  0  0
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    6.5100    2.4065    2.3022 C   0  0  0  0  0
    7.0606    1.0549    2.5898 C   0  0  0  0  0
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    6.3896    0.5178    0.1835 N   0  0  0  0  0
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    8.3181   -3.1273    1.8049 C   0  0  0  0  0
    9.3333   -2.3423    1.2891 C   0  0  0  0  0
    8.7266   -1.1240    1.0949 N   0  0  0  0  0
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   14.6871   -3.4705    0.1046 F   0  0  0  0  0
    6.6163    3.6130    3.0417 C   0  0  0  0  0
    7.2211    3.9702    4.2621 C   0  0  0  0  0
    7.1398    5.2951    4.7053 C   0  0  0  0  0
    6.4674    6.2556    3.9530 C   0  0  0  0  0
    5.8597    5.9248    2.7378 C   0  0  0  0  0
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    5.4700    4.0012    1.1610 N   0  0  0  0  0
    5.5783    2.3132   -1.3326 C   0  0  0  0  0
    4.5421    3.0456   -1.9250 C   0  0  0  0  0
    4.6252    3.6868   -3.1159 N   0  0  0  0  0
    5.8052    3.6032   -3.7738 C   0  0  0  0  0
    6.9053    2.9166   -3.2887 C   0  0  0  0  0
    6.7909    2.2793   -2.0500 C   0  0  0  0  0
    8.1361    2.8985   -4.0958 C   0  0  0  0  0
    8.3346    3.5558   -5.1025 O   0  0  0  0  0
    9.0554    2.0372   -3.6280 O   0  0  0  0  0
    1.3846   -1.1687   -1.6375 H   0  0  0  0  0
    0.1865   -0.0940   -0.8590 H   0  0  0  0  0
    0.8327   -1.5149    0.0320 H   0  0  0  0  0
    3.7251   -0.3494   -1.4992 H   0  0  0  0  0
    3.1264    2.1537    1.9718 H   0  0  0  0  0
    8.1553    1.1245    2.5470 H   0  0  0  0  0
    6.7973    0.7455    3.6087 H   0  0  0  0  0
    5.5399   -0.3386    1.9184 H   0  0  0  0  0
    6.0183   -0.2405   -0.3877 H   0  0  0  0  0
    8.3693   -4.1708    2.0885 H   0  0  0  0  0
    9.1430   -0.3014    0.6815 H   0  0  0  0  0
   11.4594   -0.6261    1.4024 H   0  0  0  0  0
   13.8125   -1.1482    0.8634 H   0  0  0  0  0
   12.7527   -5.1989   -0.0267 H   0  0  0  0  0
   10.3805   -4.7140    0.4861 H   0  0  0  0  0
    7.7475    3.2288    4.8555 H   0  0  0  0  0
    7.6069    5.5752    5.6461 H   0  0  0  0  0
    6.4150    7.2800    4.3150 H   0  0  0  0  0
    5.3396    6.6775    2.1542 H   0  0  0  0  0
    4.9586    4.4950    0.4419 H   0  0  0  0  0
    3.5712    3.1577   -1.4454 H   0  0  0  0  0
    5.8348    4.1235   -4.7287 H   0  0  0  0  0
    7.6538    1.7637   -1.6332 H   0  0  0  0  0
    9.7922    2.1016   -4.2717 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  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
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  5 45  1  0  0  0
  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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M  END

>  <Chemical Name>
CHEMBL3323084

>  <PubChem CID>
118710534

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
5-[(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-3-carboxylic acid

>  <XlogP>
0.6

>  <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=CN=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=CN=CC(=C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H24FN7O2/c1-38-16-20(14-34-38)30(19-10-18(29(39)40)12-32-13-19)27-23(22-4-2-3-5-24(22)35-27)11-25(37-30)28-33-15-26(36-28)17-6-8-21(31)9-7-17/h2-10,12-16,25,35,37H,11H2,1H3,(H,33,36)(H,39,40)/t25-,30-/m1/s1

>  <InChI Key>
SWKJCRBTZSASTH-FYBSXPHGSA-N

