
 CHEMBL3398215

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.9979   -0.6431    1.1106 C   0  0  0  0  0
    3.2281   -0.0974    1.5745 O   0  0  0  0  0
    3.5873    1.1072    1.0345 C   0  0  0  0  0
    4.9483    1.4149    1.1211 C   0  0  0  0  0
    5.4455    2.6060    0.5857 C   0  0  0  0  0
    4.5724    3.4949   -0.0443 C   0  0  0  0  0
    3.2011    3.2173   -0.0832 C   0  0  0  0  0
    2.7103    2.0232    0.4523 C   0  0  0  0  0
    5.0498    4.7634   -0.6536 C   0  0  0  0  0
    4.4367    5.8518   -0.3009 N   0  0  0  0  0
    4.8650    7.0407   -0.8338 N   0  0  0  0  0
    5.9259    7.1566   -1.7144 C   0  0  0  0  0
    6.3435    8.2146   -2.1803 O   0  0  0  0  0
    6.5594    5.8920   -2.1333 C   0  0  0  0  0
    6.1648    4.7070   -1.6492 C   0  0  0  0  0
    6.7652    3.4783   -2.1949 C   0  0  0  0  0
    5.9692    2.5276   -2.8488 C   0  0  0  0  0
    6.5366    1.3602   -3.3638 C   0  0  0  0  0
    7.9067    1.1388   -3.2446 C   0  0  0  0  0
    8.7117    2.0823   -2.6093 C   0  0  0  0  0
    8.1446    3.2464   -2.0850 C   0  0  0  0  0
    4.1425    8.2307   -0.3958 C   0  0  0  0  0
    4.8452    9.0022    0.7336 C   0  0  0  0  0
    4.9869    8.1661    2.0094 C   0  0  0  0  0
    5.7454    8.9426    3.0835 C   0  0  0  0  0
    5.2266   10.3464    3.3012 C   0  0  0  0  0
    4.4592   10.9857    2.3083 C   0  0  0  0  0
    4.0416   10.2754    1.0440 C   0  0  0  0  0
    4.0092   12.2959    2.5213 C   0  0  0  0  0
    4.3370   12.9756    3.6908 C   0  0  0  0  0
    5.1125   12.3529    4.6681 C   0  0  0  0  0
    5.5613   11.0426    4.4818 C   0  0  0  0  0
    6.3402   10.3529    5.3728 O   0  0  0  0  0
    6.5549   10.9285    6.6526 C   0  0  0  0  0
    7.4320   10.0003    7.4748 C   0  0  0  0  0
    7.6518    8.8135    7.2976 O   0  0  0  0  0
    7.9998   10.6382    8.5236 O   0  0  0  0  0
    1.9306   -1.6734    1.4730 H   0  0  0  0  0
    1.9634   -0.6739    0.0157 H   0  0  0  0  0
    1.1448   -0.0909    1.5168 H   0  0  0  0  0
    5.6279    0.7147    1.6012 H   0  0  0  0  0
    6.5063    2.8238    0.6681 H   0  0  0  0  0
    2.5117    3.9284   -0.5331 H   0  0  0  0  0
    1.6411    1.8437    0.4116 H   0  0  0  0  0
    7.3321    5.9940   -2.8864 H   0  0  0  0  0
    4.8987    2.6843   -2.9627 H   0  0  0  0  0
    5.9083    0.6251   -3.8604 H   0  0  0  0  0
    8.3477    0.2313   -3.6490 H   0  0  0  0  0
    9.7818    1.9108   -2.5208 H   0  0  0  0  0
    8.7908    3.9667   -1.5876 H   0  0  0  0  0
    3.1330    7.9279   -0.0892 H   0  0  0  0  0
    4.0276    8.8880   -1.2672 H   0  0  0  0  0
    5.8508    9.2910    0.3988 H   0  0  0  0  0
    5.5287    7.2348    1.8120 H   0  0  0  0  0
    3.9938    7.8869    2.3846 H   0  0  0  0  0
    6.8038    9.0132    2.8015 H   0  0  0  0  0
    5.6866    8.3670    4.0150 H   0  0  0  0  0
    2.9775   10.0243    1.1497 H   0  0  0  0  0
    4.1310   10.9638    0.1941 H   0  0  0  0  0
    3.3989   12.7936    1.7706 H   0  0  0  0  0
    3.9897   13.9947    3.8397 H   0  0  0  0  0
    5.3540   12.9235    5.5580 H   0  0  0  0  0
    5.6032   11.0438    7.1830 H   0  0  0  0  0
    7.0801   11.8866    6.5554 H   0  0  0  0  0
    8.5507    9.9418    8.9396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  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
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398215

>  <PubChem CID>
118727294

>  <Formula>
C30H28N2O5

>  <Molecular Weight>
496.563000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H28N2O5/c1-36-24-13-11-22(12-14-24)30-26(21-6-3-2-4-7-21)17-28(33)32(31-30)18-20-10-15-25-23(16-20)8-5-9-27(25)37-19-29(34)35/h2-9,11-14,17,20H,10,15-16,18-19H2,1H3,(H,34,35)

>  <InChI Key>
BCPHVBRRBWWPKE-UHFFFAOYSA-N

