
 CHEMBL3398228

 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.6489   -1.1470   -0.1361 C   0  0  0  0  0
   -0.2440   -0.5700   -0.3020 C   0  0  0  0  0
    0.2958    0.0766    0.9528 C   0  0  0  0  0
   -0.5833    0.5061    1.9664 C   0  0  0  0  0
   -2.0697    0.2468    1.9029 C   0  0  0  0  0
   -2.5931   -0.1259    0.5075 C   0  0  0  0  0
   -4.0226   -0.6984    0.5672 C   0  0  0  0  0
   -4.9896    0.2332    1.1451 N   0  0  0  0  0
   -5.3522    0.1157    2.4831 C   0  0  0  0  0
   -4.9428   -0.7845    3.2150 O   0  0  0  0  0
   -6.2686    1.1726    3.0290 C   0  0  0  0  0
   -6.7090    2.1499    2.2200 C   0  0  0  0  0
   -6.2353    2.0996    0.8197 C   0  0  0  0  0
   -5.4386    1.2234    0.3089 N   0  0  0  0  0
   -7.5696    3.2695    2.6326 C   0  0  0  0  0
   -7.0082    4.5258    2.8786 C   0  0  0  0  0
   -7.8126    5.6015    3.2355 C   0  0  0  0  0
   -9.1900    5.4454    3.3513 C   0  0  0  0  0
   -9.7639    4.1960    3.1109 C   0  0  0  0  0
   -8.9576    3.1097    2.7532 C   0  0  0  0  0
   -7.2675    6.8042    3.4618 F   0  0  0  0  0
   -5.6822    4.7032    2.7597 F   0  0  0  0  0
   -6.6236    1.1124    4.4617 C   0  0  0  0  0
   -5.9040    1.8612    5.4014 C   0  0  0  0  0
   -6.2113    1.7648    6.7610 C   0  0  0  0  0
   -7.2381    0.9233    7.1861 C   0  0  0  0  0
   -7.9617    0.1788    6.2556 C   0  0  0  0  0
   -7.6557    0.2714    4.8968 C   0  0  0  0  0
   -0.0689    1.1382    3.1080 C   0  0  0  0  0
    1.2967    1.3693    3.2349 C   0  0  0  0  0
    2.1687    0.9592    2.2287 C   0  0  0  0  0
    1.6801    0.3045    1.0940 C   0  0  0  0  0
    2.4773   -0.1002    0.0528 O   0  0  0  0  0
    3.7990   -0.5104    0.3830 C   0  0  0  0  0
    4.8456    0.5874    0.2727 C   0  0  0  0  0
    4.6887    1.7457   -0.0745 O   0  0  0  0  0
    6.0752    0.1551    0.6325 O   0  0  0  0  0
   -2.0282   -1.4546   -1.1179 H   0  0  0  0  0
   -1.6031   -2.0516    0.4851 H   0  0  0  0  0
   -0.2525    0.1854   -1.0977 H   0  0  0  0  0
    0.4163   -1.3842   -0.6232 H   0  0  0  0  0
   -2.2855   -0.5644    2.6095 H   0  0  0  0  0
   -2.5979    1.1430    2.2523 H   0  0  0  0  0
   -2.6019    0.7801   -0.1146 H   0  0  0  0  0
   -4.0295   -1.6332    1.1404 H   0  0  0  0  0
   -4.3699   -0.9470   -0.4437 H   0  0  0  0  0
   -6.6121    2.8993    0.1603 H   0  0  0  0  0
   -9.8054    6.2968    3.6267 H   0  0  0  0  0
  -10.8410    4.0683    3.2007 H   0  0  0  0  0
   -9.4221    2.1434    2.5668 H   0  0  0  0  0
   -5.0859    2.5058    5.0874 H   0  0  0  0  0
   -5.6379    2.3335    7.4886 H   0  0  0  0  0
   -7.4653    0.8368    8.2459 H   0  0  0  0  0
   -8.7514   -0.4888    6.5903 H   0  0  0  0  0
   -8.2099   -0.3366    4.1852 H   0  0  0  0  0
   -0.7388    1.4596    3.9027 H   0  0  0  0  0
    1.6818    1.8781    4.1145 H   0  0  0  0  0
    3.2212    1.1894    2.3485 H   0  0  0  0  0
    4.0741   -1.2788   -0.3480 H   0  0  0  0  0
    3.8453   -0.9738    1.3759 H   0  0  0  0  0
    6.6399    0.9498    0.5204 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398228

>  <PubChem CID>
118727307

>  <Formula>
C29H24F2N2O4

>  <Molecular Weight>
502.518000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2=C(CC1CN3C(=O)C(=C(C=N3)C4=C(C(=CC=C4)F)F)C5=CC=CC=C5)C=CC=C2OCC(=O)O

>  <Isomeric SMILES>
C1CC2=C(CC1CN3C(=O)C(=C(C=N3)C4=C(C(=CC=C4)F)F)C5=CC=CC=C5)C=CC=C2OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H24F2N2O4/c30-24-10-5-9-22(28(24)31)23-15-32-33(29(36)27(23)19-6-2-1-3-7-19)16-18-12-13-21-20(14-18)8-4-11-25(21)37-17-26(34)35/h1-11,15,18H,12-14,16-17H2,(H,34,35)

>  <InChI Key>
CQMKTKJCIXXKCC-UHFFFAOYSA-N

