
 CHEMBL3323085

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.1701   -0.9177   -0.6726 C   0  0  0  0  0
    2.2050   -0.0634   -0.1427 N   0  0  0  0  0
    3.4798    0.0670   -0.6071 C   0  0  0  0  0
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    5.5115    1.5803    0.0784 C   0  0  0  0  0
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    6.4818    2.3487    2.3397 C   0  0  0  0  0
    6.9756    0.9891    2.6936 C   0  0  0  0  0
    6.5183   -0.0678    1.6448 C   0  0  0  0  0
    6.4482    0.4369    0.2478 N   0  0  0  0  0
    7.4491   -1.2509    1.6784 C   0  0  0  0  0
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    8.3383   -3.1834    1.9111 C   0  0  0  0  0
    9.3565   -2.3863    1.4213 C   0  0  0  0  0
    8.7518   -1.1640    1.2491 N   0  0  0  0  0
   10.7519   -2.6655    1.0986 C   0  0  0  0  0
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   11.7398   -1.6785    1.2490 C   0  0  0  0  0
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    5.9895    5.9095    2.6126 C   0  0  0  0  0
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    5.5687    3.9447    1.0945 N   0  0  0  0  0
    5.6423    2.1802   -1.3325 C   0  0  0  0  0
    4.5994    2.8676   -1.9660 C   0  0  0  0  0
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    5.8643    3.3465   -3.8353 C   0  0  0  0  0
    6.9773    2.7166   -3.3031 C   0  0  0  0  0
    6.8641    2.1408   -2.0340 C   0  0  0  0  0
    8.2176    2.6914   -4.0993 C   0  0  0  0  0
    8.3565    3.1624   -5.2118 O   0  0  0  0  0
    9.2311    2.0768   -3.4648 O   0  0  0  0  0
    1.4964   -1.3300   -1.6307 H   0  0  0  0  0
    0.2658   -0.3209   -0.8172 H   0  0  0  0  0
    0.9905   -1.7230    0.0434 H   0  0  0  0  0
    3.8343   -0.5043   -1.4545 H   0  0  0  0  0
    3.1418    2.0773    1.9410 H   0  0  0  0  0
    8.0704    1.0371    2.7567 H   0  0  0  0  0
    6.6089    0.7010    3.6865 H   0  0  0  0  0
    5.5254   -0.4332    1.9393 H   0  0  0  0  0
    6.1110   -0.3283   -0.3351 H   0  0  0  0  0
    8.3886   -4.2325    2.1738 H   0  0  0  0  0
    9.1700   -0.3338    0.8531 H   0  0  0  0  0
   10.3911   -4.7225    0.5110 H   0  0  0  0  0
   12.7617   -5.1949   -0.0230 H   0  0  0  0  0
   13.8421   -1.1982    1.0659 H   0  0  0  0  0
   11.4898   -0.6903    1.6267 H   0  0  0  0  0
    7.6114    3.2061    4.9314 H   0  0  0  0  0
    7.5546    5.5862    5.6258 H   0  0  0  0  0
    6.5377    7.2972    4.1640 H   0  0  0  0  0
    5.5455    6.6646    1.9723 H   0  0  0  0  0
    5.1215    4.4345    0.3311 H   0  0  0  0  0
    3.6230    2.9875   -1.4987 H   0  0  0  0  0
    5.8887    3.8094   -4.8192 H   0  0  0  0  0
    7.7308    1.6611   -1.5843 H   0  0  0  0  0
    9.9784    2.1348   -4.0972 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
  3  4  2  0  0  0
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  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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M  END

>  <Chemical Name>
CHEMBL3323085

>  <PubChem CID>
118710535

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
5-[(1S,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-RNAHPLFWSA-N

