
 CHEMBL3398221

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.4739   -0.5304    2.7790 C   0  0  0  0  0
    2.6248    0.5347    2.3711 O   0  0  0  0  0
    3.1329    1.4187    1.4596 C   0  0  0  0  0
    2.2096    2.3515    0.9819 C   0  0  0  0  0
    2.5868    3.3062    0.0403 C   0  0  0  0  0
    3.8968    3.3295   -0.4337 C   0  0  0  0  0
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    4.4522    1.4585    0.9998 C   0  0  0  0  0
    6.2247    2.4532   -0.4683 C   0  0  0  0  0
    6.9451    3.5628   -0.2621 C   0  0  0  0  0
    8.3317    3.6957   -0.7408 C   0  0  0  0  0
    8.9242    4.7530   -0.5385 O   0  0  0  0  0
    8.8528    2.6018   -1.4122 N   0  0  0  0  0
    8.1675    1.4265   -1.6077 N   0  0  0  0  0
    6.9453    1.3478   -1.1719 C   0  0  0  0  0
    6.2475    0.0489   -1.3616 C   0  0  0  0  0
    6.8747   -1.1107   -0.8816 C   0  0  0  0  0
    6.2492   -2.3491   -1.0232 C   0  0  0  0  0
    5.0111   -2.4209   -1.6523 C   0  0  0  0  0
    4.3920   -1.2798   -2.1546 C   0  0  0  0  0
    5.0151   -0.0374   -2.0202 C   0  0  0  0  0
    4.4074   -3.6093   -1.7817 F   0  0  0  0  0
   10.2003    2.6636   -1.9747 C   0  0  0  0  0
   10.2196    3.0208   -3.4735 C   0  0  0  0  0
   11.6602    2.9996   -3.9994 C   0  0  0  0  0
   11.7025    3.2394   -5.5084 C   0  0  0  0  0
   10.8620    4.4086   -5.9638 C   0  0  0  0  0
    9.8405    4.9208   -5.1405 C   0  0  0  0  0
    9.6087    4.4048   -3.7398 C   0  0  0  0  0
    9.0449    5.9813   -5.6005 C   0  0  0  0  0
    9.2275    6.5038   -6.8776 C   0  0  0  0  0
   10.2218    5.9867   -7.7039 C   0  0  0  0  0
   11.0531    4.9615   -7.2445 C   0  0  0  0  0
   12.0169    4.3985   -8.0431 O   0  0  0  0  0
   12.9018    5.3307   -8.6505 C   0  0  0  0  0
   13.9024    5.9687   -7.7029 C   0  0  0  0  0
   13.8331    7.0862   -7.2153 O   0  0  0  0  0
   14.9585    5.1725   -7.4318 O   0  0  0  0  0
    2.8952   -1.1845    3.4384 H   0  0  0  0  0
    4.3280   -0.1524    3.3499 H   0  0  0  0  0
    3.8029   -1.1279    1.9220 H   0  0  0  0  0
    1.1852    2.3306    1.3472 H   0  0  0  0  0
    1.8602    4.0286   -0.3229 H   0  0  0  0  0
    4.1729    4.0773   -1.1750 H   0  0  0  0  0
    5.1920    0.7601    1.3781 H   0  0  0  0  0
    6.5560    4.4294    0.2595 H   0  0  0  0  0
    7.8473   -1.0486   -0.3973 H   0  0  0  0  0
    6.7189   -3.2549   -0.6531 H   0  0  0  0  0
    3.4299   -1.3666   -2.6502 H   0  0  0  0  0
    4.5362    0.8475   -2.4292 H   0  0  0  0  0
   10.6670    1.6831   -1.8173 H   0  0  0  0  0
   10.7940    3.3904   -1.4074 H   0  0  0  0  0
    9.6362    2.2682   -4.0222 H   0  0  0  0  0
   12.1375    2.0378   -3.7767 H   0  0  0  0  0
   12.2508    3.7725   -3.4894 H   0  0  0  0  0
   11.3431    2.3415   -6.0264 H   0  0  0  0  0
   12.7492    3.3930   -5.7968 H   0  0  0  0  0
   10.0344    5.1411   -3.0462 H   0  0  0  0  0
    8.5281    4.3588   -3.5566 H   0  0  0  0  0
    8.2684    6.3981   -4.9623 H   0  0  0  0  0
    8.5891    7.3086   -7.2317 H   0  0  0  0  0
   10.3142    6.3814   -8.7101 H   0  0  0  0  0
   12.3854    6.1176   -9.2108 H   0  0  0  0  0
   13.4766    4.7846   -9.4086 H   0  0  0  0  0
   15.5027    5.7053   -6.8150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 45  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 10 46  1  0  0  0
 11 13  1  0  0  0
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 33 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3398221

>  <PubChem CID>
118727300

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

>  <IUPAC Name>
2-[[6-[[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=CC(=O)N(N=C2C3=CC=C(C=C3)F)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=CC(=O)N(N=C2C3=CC=C(C=C3)F)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C30H27FN2O5/c1-37-24-6-2-4-22(15-24)26-16-28(34)33(32-30(26)20-9-11-23(31)12-10-20)17-19-8-13-25-21(14-19)5-3-7-27(25)38-18-29(35)36/h2-7,9-12,15-16,19H,8,13-14,17-18H2,1H3,(H,35,36)

>  <InChI Key>
LARXTYFZHYECBS-UHFFFAOYSA-N

