
 CHEMBL3398207

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.6057   -1.0283    2.3912 C   0  0  0  0  0
    2.8382   -0.1488    1.5789 O   0  0  0  0  0
    3.4532    0.9992    1.1643 C   0  0  0  0  0
    2.6068    1.9275    0.5567 C   0  0  0  0  0
    3.1026    3.1498    0.0970 C   0  0  0  0  0
    4.4624    3.4601    0.2345 C   0  0  0  0  0
    5.3103    2.5222    0.8365 C   0  0  0  0  0
    4.8098    1.2961    1.2928 C   0  0  0  0  0
    4.9747    4.7613   -0.2216 C   0  0  0  0  0
    4.5204    5.8718    0.3729 C   0  0  0  0  0
    5.0079    7.2117   -0.0001 C   0  0  0  0  0
    4.5151    8.1927    0.5512 O   0  0  0  0  0
    5.9948    7.2532   -0.9695 N   0  0  0  0  0
    6.5039    6.1373   -1.5918 N   0  0  0  0  0
    6.0292    4.9758   -1.2587 C   0  0  0  0  0
    6.5980    3.7894   -1.9489 C   0  0  0  0  0
    7.9880    3.6216   -1.9456 C   0  0  0  0  0
    8.5576    2.5208   -2.5859 C   0  0  0  0  0
    7.7427    1.5971   -3.2391 C   0  0  0  0  0
    6.3586    1.7765   -3.2646 C   0  0  0  0  0
    5.7830    2.8774   -2.6274 C   0  0  0  0  0
    6.5012    8.5368   -1.4475 C   0  0  0  0  0
    5.8581    8.9727   -2.7764 C   0  0  0  0  0
    6.5248   10.2501   -3.2975 C   0  0  0  0  0
    5.9931   10.6128   -4.6833 C   0  0  0  0  0
    4.4858   10.5656   -4.7922 C   0  0  0  0  0
    3.7192    9.8783   -3.8297 C   0  0  0  0  0
    4.3506    9.2228   -2.6240 C   0  0  0  0  0
    2.3238    9.8364   -3.9576 C   0  0  0  0  0
    1.6950   10.4344   -5.0453 C   0  0  0  0  0
    2.4509   11.0915   -6.0146 C   0  0  0  0  0
    3.8406   11.1703   -5.8902 C   0  0  0  0  0
    4.6534   11.7535   -6.8292 O   0  0  0  0  0
    4.1535   12.9104   -7.4817 C   0  0  0  0  0
    4.0686   14.1428   -6.6072 C   0  0  0  0  0
    3.0604   14.6063   -6.0954 O   0  0  0  0  0
    5.2610   14.7526   -6.4303 O   0  0  0  0  0
    2.9464   -1.8349    2.7261 H   0  0  0  0  0
    3.9854   -0.5178    3.2825 H   0  0  0  0  0
    4.4211   -1.4803    1.8167 H   0  0  0  0  0
    1.5481    1.7008    0.4493 H   0  0  0  0  0
    2.4151    3.8543   -0.3662 H   0  0  0  0  0
    6.3703    2.7348    0.9596 H   0  0  0  0  0
    5.5074    0.5966    1.7422 H   0  0  0  0  0
    3.7776    5.8568    1.1607 H   0  0  0  0  0
    8.6262    4.3473   -1.4464 H   0  0  0  0  0
    9.6367    2.3884   -2.5807 H   0  0  0  0  0
    8.1875    0.7404   -3.7404 H   0  0  0  0  0
    5.7281    1.0611   -3.7873 H   0  0  0  0  0
    4.7065    3.0167   -2.6740 H   0  0  0  0  0
    7.5869    8.4322   -1.5712 H   0  0  0  0  0
    6.3417    9.3024   -0.6799 H   0  0  0  0  0
    6.0088    8.1758   -3.5187 H   0  0  0  0  0
    7.6128   10.1243   -3.3531 H   0  0  0  0  0
    6.3355   11.0777   -2.6015 H   0  0  0  0  0
    6.4088    9.9158   -5.4230 H   0  0  0  0  0
    6.3556   11.6173   -4.9312 H   0  0  0  0  0
    4.1632    9.8713   -1.7585 H   0  0  0  0  0
    3.8460    8.2667   -2.4395 H   0  0  0  0  0
    1.7211    9.3271   -3.2086 H   0  0  0  0  0
    0.6141   10.3803   -5.1436 H   0  0  0  0  0
    1.9247   11.5109   -6.8644 H   0  0  0  0  0
    3.1945   12.7401   -7.9842 H   0  0  0  0  0
    4.8483   13.1426   -8.2997 H   0  0  0  0  0
    5.0606   15.5068   -5.8385 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
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  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>
CHEMBL3398207

>  <PubChem CID>
118727286

>  <Formula>
C30H28N2O5

>  <Molecular Weight>
496.563000

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

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

>  <InChI Std. ID>
InChI=1S/C30H28N2O5/c1-36-24-13-11-21(12-14-24)26-17-28(33)32(31-30(26)22-6-3-2-4-7-22)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>
FTBUXYWAAPHQBC-UHFFFAOYSA-N

