
 CHEMBL3323083

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.4983   -1.5026   -0.2813 C   0  0  0  0  0
    2.4040   -0.4010   -0.0639 N   0  0  0  0  0
    3.7512   -0.3887   -0.2787 C   0  0  0  0  0
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    5.6302    1.4263    0.0963 C   0  0  0  0  0
    5.8664    2.4957    1.1400 C   0  0  0  0  0
    6.5445    2.3624    2.3358 C   0  0  0  0  0
    7.1881    1.0771    2.7170 C   0  0  0  0  0
    6.6750   -0.0681    1.8026 C   0  0  0  0  0
    6.5907    0.3100    0.3648 N   0  0  0  0  0
    7.5849   -1.2602    1.9379 C   0  0  0  0  0
    7.4870   -2.2541    2.7943 N   0  0  0  0  0
    8.5143   -3.1089    2.4799 C   0  0  0  0  0
    9.2579   -2.6469    1.4084 C   0  0  0  0  0
    8.6628   -1.4460    1.1060 N   0  0  0  0  0
   10.3811   -3.2192    0.6695 C   0  0  0  0  0
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   13.5052   -4.8862   -1.4753 F   0  0  0  0  0
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    5.5668    5.8288    2.5329 C   0  0  0  0  0
    5.8029    4.4945    2.1814 C   0  0  0  0  0
    5.4468    3.7994    1.0474 N   0  0  0  0  0
    5.7881    2.0028   -1.3456 C   0  0  0  0  0
    5.0026    3.0644   -1.7123 N   0  0  0  0  0
    5.1594    3.5863   -2.9498 C   0  0  0  0  0
    6.0871    3.1311   -3.8646 C   0  0  0  0  0
    6.8996    2.0682   -3.4855 C   0  0  0  0  0
    6.7477    1.4933   -2.2226 C   0  0  0  0  0
    7.9474    1.5178   -4.3740 C   0  0  0  0  0
    8.6134    0.5238   -4.1529 O   0  0  0  0  0
    8.1343    2.2596   -5.4779 O   0  0  0  0  0
    2.0491   -2.3494   -0.6984 H   0  0  0  0  0
    0.7233   -1.1810   -0.9812 H   0  0  0  0  0
    1.0587   -1.7808    0.6799 H   0  0  0  0  0
    4.2571   -1.2600   -0.6694 H   0  0  0  0  0
    2.9008    2.5354    0.8805 H   0  0  0  0  0
    8.2757    1.1931    2.6200 H   0  0  0  0  0
    6.9780    0.8387    3.7665 H   0  0  0  0  0
    5.6788   -0.3763    2.1478 H   0  0  0  0  0
    6.2513   -0.5030   -0.1433 H   0  0  0  0  0
    8.6580   -4.0253    3.0378 H   0  0  0  0  0
    8.9029   -0.8211    0.3491 H   0  0  0  0  0
    9.8903   -5.2736    1.1704 H   0  0  0  0  0
   11.7675   -6.2492   -0.1084 H   0  0  0  0  0
   13.0294   -2.3399   -1.3111 H   0  0  0  0  0
   11.1831   -1.3221   -0.0310 H   0  0  0  0  0
    7.5575    3.4270    4.8969 H   0  0  0  0  0
    7.1568    5.7862    5.5505 H   0  0  0  0  0
    5.8968    7.3044    4.0647 H   0  0  0  0  0
    5.0161    6.4985    1.8807 H   0  0  0  0  0
    4.9554    4.1849    0.2482 H   0  0  0  0  0
    4.4972    4.4140   -3.1908 H   0  0  0  0  0
    6.1708    3.5986   -4.8392 H   0  0  0  0  0
    7.3948    0.6717   -1.9325 H   0  0  0  0  0
    8.8683    1.8107   -5.9486 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  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
  5  6  2  0  0  0
  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
 10 11  1  0  0  0
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 31 60  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
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 38 40  1  0  0  0
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 40 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323083

>  <PubChem CID>
118710533

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
2-[(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-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-AYWVHJORSA-N

