
 CHEMBL3398211

 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.3189   -1.0539   -0.3053 C   0  0  0  0  0
   -0.0126   -0.2595   -0.2922 C   0  0  0  0  0
    0.3646    0.2812    1.0693 C   0  0  0  0  0
   -0.5867    0.3407    2.1072 C   0  0  0  0  0
   -1.9969   -0.1716    1.9274 C   0  0  0  0  0
   -2.4146   -0.2995    0.4556 C   0  0  0  0  0
   -3.7692   -1.0127    0.3070 C   0  0  0  0  0
   -4.8717   -0.2317    0.8650 N   0  0  0  0  0
   -5.3729   -0.5249    2.1205 C   0  0  0  0  0
   -4.9979   -1.4547    2.8321 O   0  0  0  0  0
   -6.4216    0.3751    2.6283 C   0  0  0  0  0
   -6.8316    1.4497    1.9407 C   0  0  0  0  0
   -6.1838    1.6339    0.6057 C   0  0  0  0  0
   -5.2823    0.8407    0.1104 N   0  0  0  0  0
   -6.5964    2.7856   -0.2346 C   0  0  0  0  0
   -6.4971    4.1009    0.2296 C   0  0  0  0  0
   -6.8973    5.1547   -0.5937 C   0  0  0  0  0
   -7.3770    4.8962   -1.8791 C   0  0  0  0  0
   -7.4495    3.5861   -2.3514 C   0  0  0  0  0
   -7.0534    2.5290   -1.5335 C   0  0  0  0  0
   -7.8883    2.3021    2.5155 C   0  0  0  0  0
   -9.0959    2.5157    1.8376 C   0  0  0  0  0
  -10.0765    3.3377    2.3947 C   0  0  0  0  0
   -9.8791    3.9391    3.6365 C   0  0  0  0  0
   -8.6891    3.7227    4.3256 C   0  0  0  0  0
   -7.6978    2.9129    3.7675 C   0  0  0  0  0
  -11.5438    3.6145    1.5388 Cl  0  0  0  0  0
   -0.2153    0.8506    3.3590 C   0  0  0  0  0
    1.0715    1.3360    3.5700 C   0  0  0  0  0
    2.0067    1.3108    2.5367 C   0  0  0  0  0
    1.6656    0.7780    1.2902 C   0  0  0  0  0
    2.5106    0.7723    0.2102 O   0  0  0  0  0
    3.8895    0.5671    0.4698 C   0  0  0  0  0
    4.2458   -0.8488    0.8818 C   0  0  0  0  0
    4.4772   -1.2421    2.0133 O   0  0  0  0  0
    4.3092   -1.7036   -0.1646 O   0  0  0  0  0
   -1.6195   -1.2314   -1.3443 H   0  0  0  0  0
   -1.1590   -2.0384    0.1530 H   0  0  0  0  0
   -0.1018    0.5894   -0.9818 H   0  0  0  0  0
    0.7835   -0.9130   -0.6686 H   0  0  0  0  0
   -2.0647   -1.1468    2.4257 H   0  0  0  0  0
   -2.6866    0.5112    2.4382 H   0  0  0  0  0
   -2.4989    0.7087    0.0249 H   0  0  0  0  0
   -3.7367   -1.9986    0.7861 H   0  0  0  0  0
   -3.9958   -1.1795   -0.7531 H   0  0  0  0  0
   -6.8250    0.1057    3.5967 H   0  0  0  0  0
   -6.1045    4.3149    1.2207 H   0  0  0  0  0
   -6.8291    6.1788   -0.2366 H   0  0  0  0  0
   -7.6846    5.7205   -2.5183 H   0  0  0  0  0
   -7.8090    3.3888   -3.3583 H   0  0  0  0  0
   -7.1000    1.5092   -1.9068 H   0  0  0  0  0
   -9.2775    2.0495    0.8719 H   0  0  0  0  0
  -10.6470    4.5744    4.0692 H   0  0  0  0  0
   -8.5299    4.1849    5.2978 H   0  0  0  0  0
   -6.7703    2.7643    4.3196 H   0  0  0  0  0
   -0.9352    0.8799    4.1733 H   0  0  0  0  0
    1.3435    1.7473    4.5385 H   0  0  0  0  0
    2.9841    1.7372    2.7323 H   0  0  0  0  0
    4.3075    1.2797    1.1870 H   0  0  0  0  0
    4.4278    0.7754   -0.4638 H   0  0  0  0  0
    4.5207   -2.5678    0.2466 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  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 46  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398211

>  <PubChem CID>
118727290

>  <Formula>
C29H25ClN2O4

>  <Molecular Weight>
500.979000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C29H25ClN2O4/c30-23-10-4-8-22(15-23)25-16-27(33)32(31-29(25)20-6-2-1-3-7-20)17-19-12-13-24-21(14-19)9-5-11-26(24)36-18-28(34)35/h1-11,15-16,19H,12-14,17-18H2,(H,34,35)

>  <InChI Key>
XMPQKKXTNQGHJU-UHFFFAOYSA-N

