
 CHEMBL3323079

 70 76  0  0  0  0  0  0  0  0999 V2000
    2.6924   -0.7590    1.1987 C   0  0  0  0  0
    2.2820   -0.0141   -0.0582 C   0  0  0  0  0
    3.0214    1.2111   -0.1692 O   0  0  0  0  0
    2.5127    2.2758    0.4956 C   0  0  0  0  0
    1.4906    2.2918    1.1636 O   0  0  0  0  0
    3.3778    3.4594    0.3059 C   0  0  0  0  0
    4.5320    3.4234   -0.4577 C   0  0  0  0  0
    5.3406    4.4945   -0.6530 N   0  0  0  0  0
    5.0066    5.6832   -0.0546 C   0  0  0  0  0
    3.8552    5.7913    0.7281 C   0  0  0  0  0
    3.0397    4.6709    0.9083 C   0  0  0  0  0
    5.9735    6.8745   -0.3205 C   0  0  0  0  0
    6.0689    7.8637    0.8219 C   0  0  0  0  0
    7.1024    7.9605    1.7353 C   0  0  0  0  0
    8.3083    7.0903    1.6294 C   0  0  0  0  0
    8.0364    5.9210    0.6437 C   0  0  0  0  0
    7.3542    6.3638   -0.6099 N   0  0  0  0  0
    9.3271    5.2237    0.3169 C   0  0  0  0  0
    9.9291    4.2918    1.0261 N   0  0  0  0  0
   11.0442    3.9489    0.3054 C   0  0  0  0  0
   11.1398    4.6749   -0.8683 C   0  0  0  0  0
   10.0414    5.5004   -0.8224 N   0  0  0  0  0
   12.1205    4.6589   -1.9502 C   0  0  0  0  0
   11.7631    5.0170   -3.2605 C   0  0  0  0  0
   12.7088    4.9891   -4.2895 C   0  0  0  0  0
   14.0134    4.6025   -4.0121 C   0  0  0  0  0
   14.3907    4.2406   -2.7261 C   0  0  0  0  0
   13.4450    4.2668   -1.6977 C   0  0  0  0  0
   14.9186    4.5759   -4.9987 F   0  0  0  0  0
    6.7764    8.9823    2.6648 C   0  0  0  0  0
    7.4063    9.5137    3.8064 C   0  0  0  0  0
    6.7824   10.5463    4.5159 C   0  0  0  0  0
    5.5542   11.0543    4.0985 C   0  0  0  0  0
    4.9143   10.5511    2.9617 C   0  0  0  0  0
    5.5481    9.5146    2.2662 C   0  0  0  0  0
    5.1590    8.8448    1.1269 N   0  0  0  0  0
    5.4925    7.5130   -1.6163 C   0  0  0  0  0
    5.6923    8.8133   -2.0653 C   0  0  0  0  0
    5.0961    8.9133   -3.2863 N   0  0  0  0  0
    4.5232    7.7711   -3.6921 N   0  0  0  0  0
    4.7880    6.9176   -2.7009 C   0  0  0  0  0
    5.0362   10.0777   -4.1355 C   0  0  0  0  0
    2.2187   -1.7442    1.2397 H   0  0  0  0  0
    2.4086   -0.1988    2.0956 H   0  0  0  0  0
    3.7796   -0.8864    1.2338 H   0  0  0  0  0
    1.2012    0.1673   -0.0846 H   0  0  0  0  0
    2.5303   -0.6162   -0.9385 H   0  0  0  0  0
    4.8656    2.5185   -0.9587 H   0  0  0  0  0
    3.5750    6.7191    1.2119 H   0  0  0  0  0
    2.1451    4.7473    1.5236 H   0  0  0  0  0
    9.1503    7.7020    1.2794 H   0  0  0  0  0
    8.5796    6.6932    2.6150 H   0  0  0  0  0
    7.4030    5.1808    1.1523 H   0  0  0  0  0
    7.1763    5.5102   -1.1517 H   0  0  0  0  0
   11.7170    3.1798    0.6626 H   0  0  0  0  0
    9.7615    6.1894   -1.5073 H   0  0  0  0  0
   10.7426    5.3007   -3.5049 H   0  0  0  0  0
   12.4332    5.2598   -5.3038 H   0  0  0  0  0
   15.4149    3.9405   -2.5295 H   0  0  0  0  0
   13.7576    3.9869   -0.6942 H   0  0  0  0  0
    8.3633    9.1233    4.1398 H   0  0  0  0  0
    7.2630   10.9534    5.4021 H   0  0  0  0  0
    5.0860   11.8563    4.6648 H   0  0  0  0  0
    3.9599   10.9536    2.6387 H   0  0  0  0  0
    4.3208    9.0516    0.6000 H   0  0  0  0  0
    6.2168    9.6479   -1.6194 H   0  0  0  0  0
    4.4540    5.8924   -2.8073 H   0  0  0  0  0
    5.3635   10.9548   -3.5722 H   0  0  0  0  0
    4.0033   10.2150   -4.4659 H   0  0  0  0  0
    5.6940    9.9105   -4.9918 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
  9 10  1  0  0  0
  9 12  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
 15 51  1  0  0  0
 15 52  1  0  0  0
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 16 18  1  0  0  0
 16 53  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>
CHEMBL3323079

>  <PubChem CID>
118710530

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 6-[(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-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CN=C(C=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=CN=C(C=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)20-10-13-28(34-15-20)32(21-16-36-40(2)18-21)29-24(23-6-4-5-7-25(23)37-29)14-26(39-32)30-35-17-27(38-30)19-8-11-22(33)12-9-19/h4-13,15-18,26,37,39H,3,14H2,1-2H3,(H,35,38)/t26-,32-/m1/s1

>  <InChI Key>
YGHVDZPXFIJELZ-HVIPQOSHSA-N

