
 CHEMBL3323087

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.4744   -1.2015   -0.7601 C   0  0  0  0  0
    2.4459   -0.2675   -0.2461 N   0  0  0  0  0
    3.7468   -0.1363   -0.6328 C   0  0  0  0  0
    4.2935    0.8868    0.1327 C   0  0  0  0  0
    3.2045    1.2838    0.9550 C   0  0  0  0  0
    2.0905    0.5848    0.7265 N   0  0  0  0  0
    5.7111    1.4368    0.1240 C   0  0  0  0  0
    5.9451    2.5197    1.1511 C   0  0  0  0  0
    6.5970    2.3952    2.3610 C   0  0  0  0  0
    7.2009    1.1026    2.7785 C   0  0  0  0  0
    6.6909   -0.0500    1.8653 C   0  0  0  0  0
    6.6418    0.3039    0.4222 N   0  0  0  0  0
    7.5710   -1.2603    2.0265 C   0  0  0  0  0
    7.2341   -2.4331    2.5196 N   0  0  0  0  0
    8.3644   -3.2057    2.4332 C   0  0  0  0  0
    9.4198   -2.5075    1.8759 C   0  0  0  0  0
    8.8783   -1.2740    1.6025 N   0  0  0  0  0
   10.7964   -2.8876    1.5762 C   0  0  0  0  0
   11.8343   -1.9424    1.6191 C   0  0  0  0  0
   13.1508   -2.3184    1.3383 C   0  0  0  0  0
   13.4327   -3.6389    1.0139 C   0  0  0  0  0
   12.4240   -4.5918    0.9670 C   0  0  0  0  0
   11.1078   -4.2169    1.2500 C   0  0  0  0  0
   14.6946   -3.9981    0.7457 F   0  0  0  0  0
    6.5769    3.6611    3.0027 C   0  0  0  0  0
    7.0801    4.1546    4.2219 C   0  0  0  0  0
    6.8762    5.4985    4.5545 C   0  0  0  0  0
    6.1815    6.3457    3.6939 C   0  0  0  0  0
    5.6741    5.8802    2.4767 C   0  0  0  0  0
    5.8894    4.5348    2.1555 C   0  0  0  0  0
    5.5186    3.8193    1.0381 N   0  0  0  0  0
    5.8998    1.9997   -1.3200 C   0  0  0  0  0
    5.0509    2.9883   -1.7474 N   0  0  0  0  0
    5.2378    3.4980   -2.9923 C   0  0  0  0  0
    6.2575    3.1046   -3.8435 C   0  0  0  0  0
    7.1298    2.1134   -3.4028 C   0  0  0  0  0
    6.9517    1.5582   -2.1346 C   0  0  0  0  0
    6.3773    3.7589   -5.1575 C   0  0  0  0  0
    5.5605    4.5099   -5.6550 O   0  0  0  0  0
    7.5389    3.4715   -5.7709 O   0  0  0  0  0
    1.9390   -1.8237   -1.5289 H   0  0  0  0  0
    0.6447   -0.6346   -1.1897 H   0  0  0  0  0
    1.1266   -1.8273    0.0657 H   0  0  0  0  0
    4.1705   -0.7575   -1.4093 H   0  0  0  0  0
    3.1821    2.0513    1.7192 H   0  0  0  0  0
    8.2923    1.2018    2.7157 H   0  0  0  0  0
    6.9547    0.8833    3.8242 H   0  0  0  0  0
    5.6824   -0.3343    2.1956 H   0  0  0  0  0
    6.2818   -0.5133   -0.0698 H   0  0  0  0  0
    8.3620   -4.2290    2.7868 H   0  0  0  0  0
    9.3371   -0.5040    1.1368 H   0  0  0  0  0
   11.6391   -0.9091    1.8944 H   0  0  0  0  0
   13.9565   -1.5922    1.3787 H   0  0  0  0  0
   12.6652   -5.6189    0.7123 H   0  0  0  0  0
   10.3272   -4.9730    1.2035 H   0  0  0  0  0
    7.6206    3.5016    4.9001 H   0  0  0  0  0
    7.2630    5.8826    5.4952 H   0  0  0  0  0
    6.0307    7.3863    3.9722 H   0  0  0  0  0
    5.1340    6.5434    1.8090 H   0  0  0  0  0
    5.0165    4.1892    0.2379 H   0  0  0  0  0
    4.5232    4.2644   -3.2840 H   0  0  0  0  0
    7.9491    1.7704   -4.0291 H   0  0  0  0  0
    7.6481    0.7985   -1.7931 H   0  0  0  0  0
    7.5121    3.9948   -6.6000 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
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 48  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 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 38  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323087

>  <PubChem CID>
118710537

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
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-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=C(C=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=C(C=C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H24FN7O2/c1-38-16-19(14-34-38)30(26-11-8-18(13-32-26)29(39)40)27-22(21-4-2-3-5-23(21)35-27)12-24(37-30)28-33-15-25(36-28)17-6-9-20(31)10-7-17/h2-11,13-16,24,35,37H,12H2,1H3,(H,33,36)(H,39,40)/t24-,30-/m1/s1

>  <InChI Key>
USKMQJPSLXOQLF-AYWVHJORSA-N

