
 CHEMBL3288349

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.1280   -0.1817    0.7998 C   0  0  0  0  0
    0.4292    0.5500   -0.4857 C   0  0  0  0  0
    0.8319   -0.1040   -1.6884 C   0  0  0  0  0
    1.1131    0.7216   -2.8190 C   0  0  0  0  0
    0.9371    2.1182   -2.7469 C   0  0  0  0  0
    0.5494    2.7311   -1.5651 C   0  0  0  0  0
    0.3181    1.9548   -0.4395 C   0  0  0  0  0
    1.5729    0.1801   -4.1520 C   0  0  0  0  0
    0.9133   -1.5946   -1.7754 C   0  0  0  0  0
    1.6040   -2.3700   -0.8222 C   0  0  0  0  0
    1.6035   -3.7784   -0.8611 C   0  0  0  0  0
    0.9916   -4.4230   -1.9401 C   0  0  0  0  0
    0.3262   -3.6839   -2.9111 C   0  0  0  0  0
    0.2562   -2.2936   -2.8045 C   0  0  0  0  0
    2.1819   -4.5882    0.2782 C   0  0  0  0  0
    1.1400   -5.0008    1.1742 O   0  0  0  0  0
    0.6276   -6.2608    0.9468 C   0  0  0  0  0
    1.2169   -7.1019    0.0755 N   0  0  0  0  0
    0.6835   -8.3444   -0.1414 N   0  0  0  0  0
   -0.4320   -8.7305    0.5137 C   0  0  0  0  0
   -1.0390   -7.8918    1.4432 C   0  0  0  0  0
   -0.4970   -6.6272    1.6581 C   0  0  0  0  0
   -0.9515  -10.1236    0.2694 C   0  0  0  0  0
   -0.6756  -10.6261   -1.1481 C   0  0  0  0  0
   -1.2137  -12.0139   -1.3391 C   0  0  0  0  0
   -1.7965  -12.6997   -0.5174 O   0  0  0  0  0
   -0.9839  -12.4770   -2.5831 O   0  0  0  0  0
   -0.4212   -1.1091    0.6202 H   0  0  0  0  0
   -0.5031    0.4247    1.4603 H   0  0  0  0  0
    1.0575   -0.3913    1.3387 H   0  0  0  0  0
    1.1136    2.7388   -3.6232 H   0  0  0  0  0
    0.4310    3.8099   -1.5205 H   0  0  0  0  0
    0.0282    2.4511    0.4846 H   0  0  0  0  0
    0.7115   -0.1125   -4.7600 H   0  0  0  0  0
    2.2530   -0.6678   -4.0309 H   0  0  0  0  0
    2.1289    0.9407   -4.7114 H   0  0  0  0  0
    2.1295   -1.8722   -0.0101 H   0  0  0  0  0
    1.0050   -5.5082   -2.0176 H   0  0  0  0  0
   -0.1631   -4.1921   -3.7378 H   0  0  0  0  0
   -0.3283   -1.7540   -3.5454 H   0  0  0  0  0
    2.8541   -3.9516    0.8663 H   0  0  0  0  0
    2.8129   -5.4078   -0.0856 H   0  0  0  0  0
   -1.9183   -8.2110    1.9913 H   0  0  0  0  0
   -0.9500   -5.9420    2.3661 H   0  0  0  0  0
   -2.0340  -10.1444    0.4496 H   0  0  0  0  0
   -0.4922  -10.7958    1.0048 H   0  0  0  0  0
    0.4022  -10.6561   -1.3431 H   0  0  0  0  0
   -1.1513   -9.9649   -1.8815 H   0  0  0  0  0
   -1.3631  -13.3807   -2.5835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288349

>  <PubChem CID>
90644291

>  <Formula>
C22H22N2O3

>  <Molecular Weight>
362.429000

>  <IUPAC Name>
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]pyridazin-3-yl]propanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NN=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NN=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22N2O3/c1-15-5-3-6-16(2)22(15)18-8-4-7-17(13-18)14-27-20-11-9-19(23-24-20)10-12-21(25)26/h3-9,11,13H,10,12,14H2,1-2H3,(H,25,26)

>  <InChI Key>
JRXNFNFBMKDQMP-UHFFFAOYSA-N

