
 CHEMBL3323078

 70 76  0  0  0  0  0  0  0  0999 V2000
    1.7070    0.1906    2.5636 C   0  0  0  0  0
    2.6061    0.0836    1.3444 C   0  0  0  0  0
    3.2930    1.3170    1.0790 O   0  0  0  0  0
    2.5555    2.3017    0.5126 C   0  0  0  0  0
    1.3670    2.2708    0.2514 O   0  0  0  0  0
    3.4003    3.4867    0.2916 C   0  0  0  0  0
    4.7310    3.3674   -0.0615 C   0  0  0  0  0
    5.5371    4.4295   -0.2951 N   0  0  0  0  0
    5.0299    5.6908   -0.1247 C   0  0  0  0  0
    3.6828    5.8806    0.2026 C   0  0  0  0  0
    2.8608    4.7672    0.3986 C   0  0  0  0  0
    6.0225    6.8758   -0.3245 C   0  0  0  0  0
    6.0676    7.8241    0.8592 C   0  0  0  0  0
    7.0917    7.9278    1.7846 C   0  0  0  0  0
    8.3167    7.0842    1.6798 C   0  0  0  0  0
    8.0692    5.9240    0.6804 C   0  0  0  0  0
    7.4144    6.3804   -0.5790 N   0  0  0  0  0
    9.3551    5.2201    0.3515 C   0  0  0  0  0
    9.7221    4.0177    0.7425 N   0  0  0  0  0
   10.9456    3.8039    0.1651 C   0  0  0  0  0
   11.3556    4.8897   -0.5879 C   0  0  0  0  0
   10.3093    5.7752   -0.4658 N   0  0  0  0  0
   12.5784    5.1408   -1.3472 C   0  0  0  0  0
   12.6055    6.0543   -2.4130 C   0  0  0  0  0
   13.7887    6.2877   -3.1207 C   0  0  0  0  0
   14.9467    5.6075   -2.7672 C   0  0  0  0  0
   14.9450    4.6957   -1.7213 C   0  0  0  0  0
   13.7630    4.4626   -1.0140 C   0  0  0  0  0
   16.0792    5.8334   -3.4453 F   0  0  0  0  0
    6.7529    8.9475    2.7110 C   0  0  0  0  0
    7.3851    9.5024    3.8401 C   0  0  0  0  0
    6.7588   10.5437    4.5341 C   0  0  0  0  0
    5.5233   11.0333    4.1166 C   0  0  0  0  0
    4.8768   10.4999    2.9973 C   0  0  0  0  0
    5.5152    9.4574    2.3149 C   0  0  0  0  0
    5.1240    8.7652    1.1890 N   0  0  0  0  0
    5.6089    7.5616   -1.6157 C   0  0  0  0  0
    4.9796    7.0553   -2.7454 C   0  0  0  0  0
    4.8537    8.0865   -3.6283 N   0  0  0  0  0
    5.3538    9.2436   -3.1686 N   0  0  0  0  0
    5.8558    8.9155   -1.9768 C   0  0  0  0  0
    4.2537    8.0423   -4.9395 C   0  0  0  0  0
    1.3041   -0.7908    2.8307 H   0  0  0  0  0
    0.8644    0.8634    2.3770 H   0  0  0  0  0
    2.2563    0.5953    3.4194 H   0  0  0  0  0
    2.0492   -0.2405    0.4581 H   0  0  0  0  0
    3.3798   -0.6681    1.5337 H   0  0  0  0  0
    5.2102    2.3993   -0.1807 H   0  0  0  0  0
    3.2590    6.8734    0.2988 H   0  0  0  0  0
    1.8106    4.9007    0.6490 H   0  0  0  0  0
    9.1486    7.7176    1.3457 H   0  0  0  0  0
    8.5876    6.6798    2.6626 H   0  0  0  0  0
    7.4315    5.1846    1.1822 H   0  0  0  0  0
    7.2700    5.5299   -1.1344 H   0  0  0  0  0
   11.4711    2.8705    0.3203 H   0  0  0  0  0
   10.2278    6.6852   -0.8969 H   0  0  0  0  0
   11.7082    6.5848   -2.7206 H   0  0  0  0  0
   13.8112    6.9919   -3.9462 H   0  0  0  0  0
   15.8596    4.1737   -1.4589 H   0  0  0  0  0
   13.7822    3.7526   -0.1901 H   0  0  0  0  0
    8.3505    9.1305    4.1699 H   0  0  0  0  0
    7.2452   10.9755    5.4054 H   0  0  0  0  0
    5.0551   11.8460    4.6676 H   0  0  0  0  0
    3.9174   10.8894    2.6732 H   0  0  0  0  0
    4.2818    8.9659    0.6670 H   0  0  0  0  0
    4.6265    6.0609   -2.9844 H   0  0  0  0  0
    6.3733    9.6764   -1.4042 H   0  0  0  0  0
    4.0766    7.0020   -5.2227 H   0  0  0  0  0
    4.9381    8.5092   -5.6524 H   0  0  0  0  0
    3.3080    8.5887   -4.9007 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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 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>
CHEMBL3323078

>  <PubChem CID>
118710529

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 6-[(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-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-DICHSLLOSA-N

