
 CHEMBL3398216

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.3307   -0.0165    1.9819 C   0  0  0  0  0
    2.6904   -0.0384    1.3476 C   0  0  0  0  0
    3.6310   -1.0029    1.7379 C   0  0  0  0  0
    4.8959   -1.0453    1.1449 C   0  0  0  0  0
    5.2175   -0.1304    0.1404 C   0  0  0  0  0
    4.2918    0.8487   -0.2403 C   0  0  0  0  0
    3.0310    0.8883    0.3555 C   0  0  0  0  0
    6.5428   -0.1321   -0.5308 C   0  0  0  0  0
    7.1945    0.9911   -0.5308 N   0  0  0  0  0
    8.4062    1.0431   -1.1719 N   0  0  0  0  0
    8.9674   -0.0268   -1.8492 C   0  0  0  0  0
   10.0265    0.0071   -2.4682 O   0  0  0  0  0
    8.1974   -1.2835   -1.8223 C   0  0  0  0  0
    7.0186   -1.3854   -1.1937 C   0  0  0  0  0
    6.2785   -2.6564   -1.2813 C   0  0  0  0  0
    4.9934   -2.7073   -1.8389 C   0  0  0  0  0
    4.3013   -3.9182   -1.9194 C   0  0  0  0  0
    4.8932   -5.0938   -1.4624 C   0  0  0  0  0
    6.1758   -5.0609   -0.9204 C   0  0  0  0  0
    6.8635   -3.8492   -0.8265 C   0  0  0  0  0
    9.0322    2.3603   -1.2495 C   0  0  0  0  0
    8.5878    3.1354   -2.5017 C   0  0  0  0  0
    9.4155    4.4110   -2.6768 C   0  0  0  0  0
    9.0743    5.0899   -4.0038 C   0  0  0  0  0
    7.5889    5.2231   -4.2600 C   0  0  0  0  0
    6.6630    4.4613   -3.5203 C   0  0  0  0  0
    7.1001    3.5132   -2.4297 C   0  0  0  0  0
    5.2911    4.6026   -3.7703 C   0  0  0  0  0
    4.8408    5.4589   -4.7695 C   0  0  0  0  0
    5.7550    6.1880   -5.5295 C   0  0  0  0  0
    7.1261    6.0795   -5.2804 C   0  0  0  0  0
    8.0945    6.7125   -6.0162 O   0  0  0  0  0
    7.7628    7.9504   -6.6208 C   0  0  0  0  0
    7.6432    9.1045   -5.6431 C   0  0  0  0  0
    6.6081    9.6026   -5.2302 O   0  0  0  0  0
    8.8407    9.5823   -5.2416 O   0  0  0  0  0
    0.7715   -0.9147    1.7013 H   0  0  0  0  0
    0.7529    0.8569    1.6615 H   0  0  0  0  0
    1.4211    0.0275    3.0719 H   0  0  0  0  0
    3.3819   -1.7266    2.5115 H   0  0  0  0  0
    5.6152   -1.7898    1.4741 H   0  0  0  0  0
    4.5490    1.5793   -1.0037 H   0  0  0  0  0
    2.3202    1.6499    0.0424 H   0  0  0  0  0
    8.6420   -2.1007   -2.3782 H   0  0  0  0  0
    4.5144   -1.8059   -2.2154 H   0  0  0  0  0
    3.3001   -3.9431   -2.3427 H   0  0  0  0  0
    4.3560   -6.0364   -1.5323 H   0  0  0  0  0
    6.6425   -5.9788   -0.5717 H   0  0  0  0  0
    7.8630   -3.8465   -0.3957 H   0  0  0  0  0
   10.1197    2.2199   -1.2690 H   0  0  0  0  0
    8.7959    2.9154   -0.3334 H   0  0  0  0  0
    8.7458    2.4993   -3.3841 H   0  0  0  0  0
   10.4880    4.1845   -2.6564 H   0  0  0  0  0
    9.2191    5.1005   -1.8450 H   0  0  0  0  0
    9.5108    4.5107   -4.8271 H   0  0  0  0  0
    9.5440    6.0810   -4.0059 H   0  0  0  0  0
    6.8767    3.9852   -1.4641 H   0  0  0  0  0
    6.4948    2.6025   -2.5051 H   0  0  0  0  0
    4.5674    4.0341   -3.1902 H   0  0  0  0  0
    3.7760    5.5489   -4.9673 H   0  0  0  0  0
    5.3588    6.8147   -6.3202 H   0  0  0  0  0
    6.8715    7.8983   -7.2539 H   0  0  0  0  0
    8.5749    8.1993   -7.3151 H   0  0  0  0  0
    8.6160   10.2904   -4.6031 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398216

>  <PubChem CID>
118727295

>  <Formula>
C30H28N2O4

>  <Molecular Weight>
480.564000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <Isomeric SMILES>
CC1=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/C30H28N2O4/c1-20-10-13-23(14-11-20)30-26(22-6-3-2-4-7-22)17-28(33)32(31-30)18-21-12-15-25-24(16-21)8-5-9-27(25)36-19-29(34)35/h2-11,13-14,17,21H,12,15-16,18-19H2,1H3,(H,34,35)

>  <InChI Key>
WTFHMLBXIKRNAC-UHFFFAOYSA-N

