
 CHEMBL3398212

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.1596   -0.4262    2.4890 C   0  0  0  0  0
    1.6092    0.6682    1.7669 O   0  0  0  0  0
    2.4911    1.5399    1.1872 C   0  0  0  0  0
    1.8802    2.5104    0.3856 C   0  0  0  0  0
    2.6411    3.4718   -0.2791 C   0  0  0  0  0
    4.0287    3.4685   -0.1509 C   0  0  0  0  0
    4.6651    2.5062    0.6492 C   0  0  0  0  0
    3.8839    1.5544    1.3230 C   0  0  0  0  0
    4.5053    0.6650    2.1141 F   0  0  0  0  0
    6.1314    2.5222    0.7750 C   0  0  0  0  0
    6.7150    3.5666    1.3753 C   0  0  0  0  0
    8.1776    3.6596    1.5270 C   0  0  0  0  0
    8.6510    4.6602    2.0600 O   0  0  0  0  0
    8.9132    2.6025    1.0176 N   0  0  0  0  0
    8.3536    1.4922    0.4325 N   0  0  0  0  0
    7.0593    1.4439    0.3185 C   0  0  0  0  0
    6.4795    0.2193   -0.2889 C   0  0  0  0  0
    6.7922   -1.0169    0.2889 C   0  0  0  0  0
    6.2623   -2.1895   -0.2486 C   0  0  0  0  0
    5.4316   -2.1284   -1.3675 C   0  0  0  0  0
    5.1394   -0.8978   -1.9588 C   0  0  0  0  0
    5.6702    0.2791   -1.4275 C   0  0  0  0  0
   10.3739    2.6403    1.0520 C   0  0  0  0  0
   10.9938    3.1322   -0.2698 C   0  0  0  0  0
   12.5222    3.0298   -0.2088 C   0  0  0  0  0
   13.1512    3.3981   -1.5526 C   0  0  0  0  0
   12.6105    4.6769   -2.1485 C   0  0  0  0  0
   11.3819    5.2079   -1.7094 C   0  0  0  0  0
   10.6005    4.5851   -0.5767 C   0  0  0  0  0
   10.8843    6.3812   -2.2958 C   0  0  0  0  0
   11.5720    7.0015   -3.3344 C   0  0  0  0  0
   12.7747    6.4662   -3.7898 C   0  0  0  0  0
   13.3063    5.3213   -3.1901 C   0  0  0  0  0
   14.4628    4.7292   -3.6318 O   0  0  0  0  0
   15.5524    5.6127   -3.8560 C   0  0  0  0  0
   16.1691    6.1982   -2.5978 C   0  0  0  0  0
   16.0034    7.3275   -2.1644 O   0  0  0  0  0
   16.9869    5.3356   -1.9574 O   0  0  0  0  0
    1.3288   -1.0626    2.8093 H   0  0  0  0  0
    2.6758   -0.0803    3.3899 H   0  0  0  0  0
    2.8149   -1.0330    1.8555 H   0  0  0  0  0
    0.7972    2.5154    0.2795 H   0  0  0  0  0
    2.1507    4.2210   -0.8965 H   0  0  0  0  0
    4.6094    4.2216   -0.6811 H   0  0  0  0  0
    6.1581    4.4055    1.7759 H   0  0  0  0  0
    7.4427   -1.0657    1.1592 H   0  0  0  0  0
    6.5001   -3.1494    0.2029 H   0  0  0  0  0
    5.0194   -3.0435   -1.7861 H   0  0  0  0  0
    4.5027   -0.8582   -2.8391 H   0  0  0  0  0
    5.4552    1.2272   -1.9112 H   0  0  0  0  0
   10.7227    1.6244    1.2759 H   0  0  0  0  0
   10.7001    3.2776    1.8827 H   0  0  0  0  0
   10.6350    2.4911   -1.0872 H   0  0  0  0  0
   12.8302    2.0132    0.0633 H   0  0  0  0  0
   12.9073    3.6985    0.5727 H   0  0  0  0  0
   12.9718    2.5871   -2.2696 H   0  0  0  0  0
   14.2350    3.4800   -1.4068 H   0  0  0  0  0
   10.7571    5.2106    0.3115 H   0  0  0  0  0
    9.5330    4.6204   -0.8263 H   0  0  0  0  0
    9.9477    6.8113   -1.9468 H   0  0  0  0  0
   11.1656    7.8974   -3.7959 H   0  0  0  0  0
   13.2631    6.9475   -4.6299 H   0  0  0  0  0
   15.3157    6.4214   -4.5553 H   0  0  0  0  0
   16.3375    5.0359   -4.3604 H   0  0  0  0  0
   17.2960    5.8390   -1.1754 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  8  1  0  0  0
  3  4  2  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 10  1  0  0  0
  8  9  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 29  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
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 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  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
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398212

>  <PubChem CID>
118727291

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

>  <IUPAC Name>
2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-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(=C1F)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1F)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

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

>  <InChI Key>
MSMYVKJYMACFCG-UHFFFAOYSA-N

