
 CHEMBL3323075

 70 76  0  0  0  0  0  0  0  0999 V2000
    9.3018    4.5991    4.2554 C   0  0  0  0  0
    9.1009    5.9541    3.6011 C   0  0  0  0  0
    7.9879    5.8879    2.6984 O   0  0  0  0  0
    8.2568    5.4123    1.4574 C   0  0  0  0  0
    9.3519    5.1166    1.0119 O   0  0  0  0  0
    6.9800    5.1673    0.7427 C   0  0  0  0  0
    5.7974    5.8076    1.1198 C   0  0  0  0  0
    4.6025    5.4638    0.4869 C   0  0  0  0  0
    4.5832    4.5315   -0.5139 N   0  0  0  0  0
    5.7498    3.9532   -0.8799 C   0  0  0  0  0
    6.9636    4.2345   -0.2882 C   0  0  0  0  0
    3.2383    6.0884    0.8959 C   0  0  0  0  0
    3.3391    7.4753    1.4796 C   0  0  0  0  0
    3.0664    8.6600    0.8264 C   0  0  0  0  0
    2.5122    8.6692   -0.5544 C   0  0  0  0  0
    2.6189    7.2587   -1.2082 C   0  0  0  0  0
    2.3146    6.1356   -0.2793 N   0  0  0  0  0
    1.6639    7.2051   -2.3716 C   0  0  0  0  0
    1.8679    7.6066   -3.6081 N   0  0  0  0  0
    0.6753    7.4002   -4.2583 C   0  0  0  0  0
   -0.2863    6.8723   -3.4148 C   0  0  0  0  0
    0.3812    6.7375   -2.2222 N   0  0  0  0  0
   -1.6813    6.4939   -3.6246 C   0  0  0  0  0
   -2.1283    6.1086   -4.8981 C   0  0  0  0  0
   -3.4620    5.7467   -5.1074 C   0  0  0  0  0
   -4.3547    5.7722   -4.0434 C   0  0  0  0  0
   -3.9385    6.1539   -2.7758 C   0  0  0  0  0
   -2.6055    6.5151   -2.5660 C   0  0  0  0  0
   -5.6326    5.4264   -4.2442 F   0  0  0  0  0
    3.3995    9.7291    1.6991 C   0  0  0  0  0
    3.3811   11.1325    1.5910 C   0  0  0  0  0
    3.8283   11.9083    2.6670 C   0  0  0  0  0
    4.2810   11.3060    3.8390 C   0  0  0  0  0
    4.2860    9.9153    3.9795 C   0  0  0  0  0
    3.8354    9.1543    2.8950 C   0  0  0  0  0
    3.7084    7.7892    2.7639 N   0  0  0  0  0
    2.6108    5.1246    1.8913 C   0  0  0  0  0
    1.2592    4.9468    2.1600 C   0  0  0  0  0
    1.1650    4.0222    3.1532 N   0  0  0  0  0
    2.3589    3.6005    3.5995 N   0  0  0  0  0
    3.2306    4.2435    2.8192 C   0  0  0  0  0
   -0.0461    3.5164    3.7517 C   0  0  0  0  0
   10.0943    4.6414    5.0071 H   0  0  0  0  0
    9.5654    3.8405    3.5114 H   0  0  0  0  0
    8.3756    4.2630    4.7341 H   0  0  0  0  0
   10.0079    6.2985    3.0922 H   0  0  0  0  0
    8.8513    6.6980    4.3648 H   0  0  0  0  0
    5.8236    6.5527    1.9052 H   0  0  0  0  0
    5.6748    3.2224   -1.6813 H   0  0  0  0  0
    7.8680    3.7253   -0.6066 H   0  0  0  0  0
    1.4625    8.9874   -0.4938 H   0  0  0  0  0
    3.0382    9.4054   -1.1741 H   0  0  0  0  0
    3.6359    7.1290   -1.6021 H   0  0  0  0  0
    2.5277    5.2685   -0.7869 H   0  0  0  0  0
    0.5661    7.6599   -5.3035 H   0  0  0  0  0
    0.0276    6.3456   -1.3606 H   0  0  0  0  0
   -1.4402    6.0759   -5.7396 H   0  0  0  0  0
   -3.8066    5.4459   -6.0917 H   0  0  0  0  0
   -4.6552    6.1745   -1.9597 H   0  0  0  0  0
   -2.3074    6.8323   -1.5697 H   0  0  0  0  0
    3.0371   11.6110    0.6789 H   0  0  0  0  0
    3.8256   12.9922    2.5830 H   0  0  0  0  0
    4.6320   11.9271    4.6601 H   0  0  0  0  0
    4.6316    9.4504    4.8968 H   0  0  0  0  0
    3.9085    7.1245    3.5000 H   0  0  0  0  0
    0.3846    5.4072    1.7220 H   0  0  0  0  0
    4.2848    4.0530    2.9753 H   0  0  0  0  0
   -0.1895    4.0216    4.7097 H   0  0  0  0  0
    0.0552    2.4379    3.8954 H   0  0  0  0  0
   -0.8889    3.7215    3.0864 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
 10 11  2  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
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 16 18  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 56  1  0  0  0
 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>
CHEMBL3323075

>  <PubChem CID>
118710526

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 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-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-HVIPQOSHSA-N

