
 CHEMBL3323074

 70 76  0  0  0  0  0  0  0  0999 V2000
    9.3305    4.9445    4.4605 C   0  0  0  0  0
    8.8252    6.1675    3.7185 C   0  0  0  0  0
    7.7448    5.8334    2.8416 O   0  0  0  0  0
    8.0865    5.3016    1.6403 C   0  0  0  0  0
    9.2115    5.0152    1.2719 O   0  0  0  0  0
    6.8788    5.0925    0.8066 C   0  0  0  0  0
    5.6846    5.7533    1.0965 C   0  0  0  0  0
    4.5743    5.5529    0.2791 C   0  0  0  0  0
    4.6404    4.7078   -0.7950 N   0  0  0  0  0
    5.8125    4.0851   -1.0559 C   0  0  0  0  0
    6.9512    4.2441   -0.2930 C   0  0  0  0  0
    3.2022    6.2307    0.5706 C   0  0  0  0  0
    3.3323    7.6090    1.1927 C   0  0  0  0  0
    3.1763    8.8182    0.5429 C   0  0  0  0  0
    2.7755    8.8742   -0.8905 C   0  0  0  0  0
    2.8808    7.4625   -1.5423 C   0  0  0  0  0
    2.3775    6.3666   -0.6678 N   0  0  0  0  0
    2.1319    7.4492   -2.8471 C   0  0  0  0  0
    2.6426    7.3828   -4.0593 N   0  0  0  0  0
    1.5682    7.4097   -4.9117 C   0  0  0  0  0
    0.3741    7.5175   -4.2235 C   0  0  0  0  0
    0.7601    7.4977   -2.9039 N   0  0  0  0  0
   -1.0091    7.6065   -4.6764 C   0  0  0  0  0
   -1.4226    6.9210   -5.8289 C   0  0  0  0  0
   -2.7440    7.0112   -6.2747 C   0  0  0  0  0
   -3.6520    7.7927   -5.5724 C   0  0  0  0  0
   -3.2646    8.4858   -4.4328 C   0  0  0  0  0
   -1.9444    8.3926   -3.9841 C   0  0  0  0  0
   -4.9175    7.8827   -6.0012 F   0  0  0  0  0
    3.4326    9.8573    1.4767 C   0  0  0  0  0
    3.4391   11.2636    1.4117 C   0  0  0  0  0
    3.7630   12.0019    2.5566 C   0  0  0  0  0
    4.0755   11.3598    3.7528 C   0  0  0  0  0
    4.0625    9.9654    3.8462 C   0  0  0  0  0
    3.7329    9.2424    2.6941 C   0  0  0  0  0
    3.6223    7.8835    2.5059 N   0  0  0  0  0
    2.4590    5.2503    1.4679 C   0  0  0  0  0
    1.4835    5.5137    2.4205 C   0  0  0  0  0
    1.1270    4.3192    2.9715 N   0  0  0  0  0
    1.7786    3.2743    2.4424 N   0  0  0  0  0
    2.5543    3.8318    1.5089 C   0  0  0  0  0
    0.1728    4.1132    4.0330 C   0  0  0  0  0
   10.0789    5.2293    5.2054 H   0  0  0  0  0
    9.7852    4.2259    3.7719 H   0  0  0  0  0
    8.5066    4.4287    4.9639 H   0  0  0  0  0
    9.6292    6.6704    3.1690 H   0  0  0  0  0
    8.4262    6.8898    4.4391 H   0  0  0  0  0
    5.6416    6.4251    1.9428 H   0  0  0  0  0
    5.8066    3.4305   -1.9239 H   0  0  0  0  0
    7.8669    3.7205   -0.5472 H   0  0  0  0  0
    1.7459    9.2525   -0.9401 H   0  0  0  0  0
    3.4085    9.5834   -1.4374 H   0  0  0  0  0
    3.9371    7.2741   -1.7788 H   0  0  0  0  0
    2.5458    5.4938   -1.1799 H   0  0  0  0  0
    1.7117    7.3687   -5.9837 H   0  0  0  0  0
    0.1533    7.4962   -2.0953 H   0  0  0  0  0
   -0.7222    6.3013   -6.3844 H   0  0  0  0  0
   -3.0668    6.4778   -7.1629 H   0  0  0  0  0
   -3.9882    9.0990   -3.9056 H   0  0  0  0  0
   -1.6524    8.9605   -3.1045 H   0  0  0  0  0
    3.2020   11.7746    0.4834 H   0  0  0  0  0
    3.7731   13.0881    2.5089 H   0  0  0  0  0
    4.3299   11.9516    4.6292 H   0  0  0  0  0
    4.3021    9.4687    4.7808 H   0  0  0  0  0
    3.7537    7.1928    3.2338 H   0  0  0  0  0
    1.0235    6.4395    2.7370 H   0  0  0  0  0
    3.1686    3.1776    0.8976 H   0  0  0  0  0
    0.4864    4.7072    4.8953 H   0  0  0  0  0
    0.1457    3.0540    4.3026 H   0  0  0  0  0
   -0.8087    4.4367    3.6794 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 12 13  1  0  0  0
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 15 16  1  0  0  0
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 21 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 41 67  1  0  0  0
 42 68  1  0  0  0
 42 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323074

>  <PubChem CID>
118710525

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 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-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC(=NC=C1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=NC=C1)[C@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <InChI Std. ID>
InChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-13-34-28(14-20)32(21-16-36-40(2)18-21)29-24(23-6-4-5-7-25(23)37-29)15-26(39-32)30-35-17-27(38-30)19-8-10-22(33)11-9-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,35,38)/t26-,32+/m1/s1

>  <InChI Key>
XUEDXKOJFFAPRP-DICHSLLOSA-N

