
 CHEMBL3323086

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.0450   -0.1898    1.4052 C   0  0  0  0  0
    2.2239    0.1789    0.6603 N   0  0  0  0  0
    3.3367    0.8042    1.1372 C   0  0  0  0  0
    4.2275    0.9143    0.0779 C   0  0  0  0  0
    3.5079    0.3232   -0.9986 C   0  0  0  0  0
    2.3039   -0.1283   -0.6437 N   0  0  0  0  0
    5.6499    1.4586    0.0811 C   0  0  0  0  0
    5.8745    2.5202    1.1303 C   0  0  0  0  0
    6.5809    2.3969    2.3089 C   0  0  0  0  0
    7.2522    1.1237    2.6712 C   0  0  0  0  0
    6.7025   -0.0377    1.7987 C   0  0  0  0  0
    6.5536    0.2962    0.3550 N   0  0  0  0  0
    7.6238   -1.2204    1.9318 C   0  0  0  0  0
    7.5662   -2.1907    2.8166 N   0  0  0  0  0
    8.6182   -3.0194    2.5140 C   0  0  0  0  0
    9.3399   -2.5666    1.4211 C   0  0  0  0  0
    8.6911   -1.4015    1.0873 N   0  0  0  0  0
   10.5038   -3.1085    0.7132 C   0  0  0  0  0
   11.0989   -4.3067    1.1436 C   0  0  0  0  0
   12.2027   -4.8444    0.4743 C   0  0  0  0  0
   12.7198   -4.1867   -0.6320 C   0  0  0  0  0
   12.1551   -3.0015   -1.0805 C   0  0  0  0  0
   11.0513   -2.4639   -0.4103 C   0  0  0  0  0
   13.7753   -4.7011   -1.2755 F   0  0  0  0  0
    6.5375    3.6451    2.9822 C   0  0  0  0  0
    7.0751    4.1299    4.1903 C   0  0  0  0  0
    6.8444    5.4597    4.5591 C   0  0  0  0  0
    6.0887    6.3008    3.7453 C   0  0  0  0  0
    5.5413    5.8416    2.5424 C   0  0  0  0  0
    5.7825    4.5095    2.1850 C   0  0  0  0  0
    5.3835    3.8005    1.0720 N   0  0  0  0  0
    5.8761    2.0465   -1.3500 C   0  0  0  0  0
    5.0632    3.0664   -1.7714 N   0  0  0  0  0
    5.2408    3.5490   -3.0296 C   0  0  0  0  0
    6.2062    3.0832   -3.9077 C   0  0  0  0  0
    7.0513    2.0690   -3.4677 C   0  0  0  0  0
    6.8895    1.5507   -2.1821 C   0  0  0  0  0
    6.2902    3.6749   -5.2548 C   0  0  0  0  0
    5.5926    4.5748   -5.6790 O   0  0  0  0  0
    7.2413    3.1014   -6.0138 O   0  0  0  0  0
    1.2144   -0.0054    2.4687 H   0  0  0  0  0
    0.8489   -1.2527    1.2407 H   0  0  0  0  0
    0.2093    0.4151    1.0454 H   0  0  0  0  0
    3.4209    1.1011    2.1742 H   0  0  0  0  0
    3.8212    0.1925   -2.0270 H   0  0  0  0  0
    8.3330    1.2460    2.5223 H   0  0  0  0  0
    7.0935    0.8962    3.7325 H   0  0  0  0  0
    5.7245   -0.3426    2.1927 H   0  0  0  0  0
    6.1251   -0.5154   -0.0922 H   0  0  0  0  0
    8.7940   -3.9114    3.1012 H   0  0  0  0  0
    8.9101   -0.7726    0.3290 H   0  0  0  0  0
   10.7117   -4.8427    2.0066 H   0  0  0  0  0
   12.6570   -5.7707    0.8110 H   0  0  0  0  0
   12.5747   -2.5027   -1.9484 H   0  0  0  0  0
   10.6356   -1.5360   -0.7908 H   0  0  0  0  0
    7.6677    3.4820    4.8290 H   0  0  0  0  0
    7.2621    5.8380    5.4889 H   0  0  0  0  0
    5.9228    7.3320    4.0487 H   0  0  0  0  0
    4.9550    6.5010    1.9110 H   0  0  0  0  0
    4.8383    4.1691    0.3006 H   0  0  0  0  0
    4.5539    4.3429   -3.3153 H   0  0  0  0  0
    7.8321    1.6732   -4.1119 H   0  0  0  0  0
    7.5570    0.7628   -1.8494 H   0  0  0  0  0
    7.1827    3.5730   -6.8720 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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 13 14  2  0  0  0
 13 17  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 57  1  0  0  0
 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>
CHEMBL3323086

>  <PubChem CID>
118710536

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
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-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-HLADLETHSA-N

