
 CHEMBL3398219

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.2110   -0.2492    2.4271 C   0  0  0  0  0
    3.5469   -0.1332    1.9510 O   0  0  0  0  0
    3.8816    1.0323    1.3183 C   0  0  0  0  0
    3.0319    2.0843    0.9720 C   0  0  0  0  0
    3.5206    3.2171    0.3219 C   0  0  0  0  0
    4.8811    3.3255    0.0042 C   0  0  0  0  0
    5.7421    2.2897    0.3772 C   0  0  0  0  0
    5.2398    1.1449    1.0081 C   0  0  0  0  0
    5.3561    4.6002   -0.6234 C   0  0  0  0  0
    4.7399    5.6862   -0.2602 N   0  0  0  0  0
    5.1568    6.8892   -0.7720 N   0  0  0  0  0
    6.2644    7.0334   -1.5909 C   0  0  0  0  0
    6.7031    8.1030   -2.0082 O   0  0  0  0  0
    6.8966    5.7811   -2.0406 C   0  0  0  0  0
    6.4716    4.5839   -1.6192 C   0  0  0  0  0
    7.0349    3.3974   -2.2742 C   0  0  0  0  0
    6.2982    2.7276   -3.2594 C   0  0  0  0  0
    6.8436    1.6243   -3.9179 C   0  0  0  0  0
    8.1251    1.1806   -3.5942 C   0  0  0  0  0
    8.8687    1.8456   -2.6204 C   0  0  0  0  0
    8.3320    2.9587   -1.9711 C   0  0  0  0  0
    4.3592    8.0543   -0.3975 C   0  0  0  0  0
    3.1425    8.3166   -1.3097 C   0  0  0  0  0
    2.1263    7.1695   -1.3033 C   0  0  0  0  0
    0.8501    7.5816   -2.0402 C   0  0  0  0  0
    1.1073    8.2167   -3.3888 C   0  0  0  0  0
    2.3779    8.7364   -3.7070 C   0  0  0  0  0
    3.5492    8.6220   -2.7585 C   0  0  0  0  0
    2.5925    9.3221   -4.9632 C   0  0  0  0  0
    1.5545    9.4240   -5.8848 C   0  0  0  0  0
    0.2878    8.9404   -5.5637 C   0  0  0  0  0
    0.0612    8.3351   -4.3246 C   0  0  0  0  0
   -1.1808    7.9085   -3.9295 O   0  0  0  0  0
   -1.9258    7.2208   -4.9308 C   0  0  0  0  0
   -3.1543    6.6036   -4.2909 C   0  0  0  0  0
   -3.7947    7.0274   -3.3419 O   0  0  0  0  0
   -3.5499    5.4709   -4.9124 O   0  0  0  0  0
    1.7220    2.0491    1.2538 F   0  0  0  0  0
    2.1270   -1.2071    2.9497 H   0  0  0  0  0
    1.4964   -0.2635    1.5982 H   0  0  0  0  0
    1.9772    0.5419    3.1475 H   0  0  0  0  0
    2.8259    4.0183    0.0839 H   0  0  0  0  0
    6.8130    2.3538    0.2204 H   0  0  0  0  0
    5.9206    0.3403    1.2809 H   0  0  0  0  0
    7.6744    5.9015   -2.7867 H   0  0  0  0  0
    5.3019    3.0687   -3.5338 H   0  0  0  0  0
    6.2717    1.1143   -4.6889 H   0  0  0  0  0
    8.5477    0.3198   -4.1069 H   0  0  0  0  0
    9.8695    1.4999   -2.3712 H   0  0  0  0  0
    8.9290    3.4733   -1.2207 H   0  0  0  0  0
    5.0054    8.9404   -0.3978 H   0  0  0  0  0
    4.0231    7.9119    0.6373 H   0  0  0  0  0
    2.6387    9.2067   -0.9052 H   0  0  0  0  0
    1.8730    6.8810   -0.2766 H   0  0  0  0  0
    2.5516    6.2842   -1.7929 H   0  0  0  0  0
    0.2912    8.2984   -1.4257 H   0  0  0  0  0
    0.2263    6.6874   -2.1598 H   0  0  0  0  0
    4.1904    7.8263   -3.1540 H   0  0  0  0  0
    4.1251    9.5559   -2.7745 H   0  0  0  0  0
    3.5757    9.7089   -5.2238 H   0  0  0  0  0
    1.7293    9.8965   -6.8478 H   0  0  0  0  0
   -0.5119    9.0767   -6.2839 H   0  0  0  0  0
   -1.3186    6.4228   -5.3733 H   0  0  0  0  0
   -2.2838    7.9104   -5.7022 H   0  0  0  0  0
   -4.3233    5.1812   -4.3828 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 38  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3398219

>  <PubChem CID>
118727298

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

>  <IUPAC Name>
2-[[6-[[3-(3-fluoro-4-methoxyphenyl)-6-oxo-4-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=C(C=C(C=C1)C2=NN(C(=O)C=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O)F

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

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

>  <InChI Key>
VKPPVAUTZJFQSM-UHFFFAOYSA-N

