
 SCHEMBL2584661

 56 60  0  0  0  0  0  0  0  0999 V2000
    2.6996    1.4870    2.7674 C   0  0  0  0  0
    2.4891    1.8414    1.3018 C   0  0  0  0  0
    3.8082    2.1100    0.5501 C   0  0  0  0  0
    4.5232    3.3726    1.0193 C   0  0  0  0  0
    3.7686    4.5989    0.5862 C   0  0  0  0  0
    3.7449    5.6321    1.2485 O   0  0  0  0  0
    3.1703    4.5032   -0.6456 N   0  0  0  0  0
    3.2015    3.4128   -1.4620 N   0  0  0  0  0
    3.5345    2.2657   -0.9440 C   0  0  0  0  0
    3.6176    1.0656   -1.8414 C   0  0  0  0  0
    3.4768   -0.2339   -1.3321 C   0  0  0  0  0
    3.5175   -1.2602   -2.2699 C   0  0  0  0  0
    3.7084   -1.0926   -3.6299 C   0  0  0  0  0
    3.8751    0.2028   -4.1306 C   0  0  0  0  0
    3.8168    1.2745   -3.2216 C   0  0  0  0  0
    3.6863   -2.3125   -4.2557 N   0  0  0  0  0
    3.4670   -3.1699   -3.2728 C   0  0  0  0  0
    3.3659   -2.5931   -2.0300 O   0  0  0  0  0
    3.3183   -4.6231   -3.3315 C   0  0  0  0  0
    3.4350   -5.2857   -4.5619 C   0  0  0  0  0
    3.3058   -6.6783   -4.6487 C   0  0  0  0  0
    3.0835   -7.4334   -3.4990 C   0  0  0  0  0
    2.9256   -6.7813   -2.2761 C   0  0  0  0  0
    3.0475   -5.3898   -2.1896 C   0  0  0  0  0
    2.9515   -8.7929   -3.4569 O   0  0  0  0  0
    3.7031   -9.5610   -4.4109 C   0  0  0  0  0
    4.6153  -10.5183   -3.6401 C   0  0  0  0  0
    3.8217  -11.6345   -2.9787 C   0  0  0  0  0
    3.0284  -12.3206   -3.9463 O   0  0  0  0  0
    2.0503  -11.4595   -4.5289 C   0  0  0  0  0
    2.7242  -10.3306   -5.2980 C   0  0  0  0  0
    1.7557    1.1569    3.2130 H   0  0  0  0  0
    3.0501    2.3496    3.3413 H   0  0  0  0  0
    3.4271    0.6765    2.8778 H   0  0  0  0  0
    1.8159    2.7040    1.2333 H   0  0  0  0  0
    1.9522    1.0132    0.8257 H   0  0  0  0  0
    4.4914    1.2667    0.7060 H   0  0  0  0  0
    4.6458    3.3871    2.1061 H   0  0  0  0  0
    5.5229    3.4331    0.5714 H   0  0  0  0  0
    2.7457    5.3449   -1.0225 H   0  0  0  0  0
    3.3114   -0.4612   -0.2886 H   0  0  0  0  0
    4.0280    0.3723   -5.1911 H   0  0  0  0  0
    3.9289    2.2870   -3.6091 H   0  0  0  0  0
    3.6236   -4.7143   -5.4700 H   0  0  0  0  0
    3.3688   -7.1388   -5.6295 H   0  0  0  0  0
    2.7157   -7.3593   -1.3792 H   0  0  0  0  0
    2.9279   -4.9153   -1.2178 H   0  0  0  0  0
    4.3490   -8.9342   -5.0347 H   0  0  0  0  0
    5.1868   -9.9765   -2.8783 H   0  0  0  0  0
    5.3262  -10.9631   -4.3473 H   0  0  0  0  0
    4.5087  -12.3632   -2.5360 H   0  0  0  0  0
    3.1795  -11.2575   -2.1743 H   0  0  0  0  0
    1.4443  -12.0631   -5.2126 H   0  0  0  0  0
    1.3823  -11.0795   -3.7466 H   0  0  0  0  0
    3.2808  -10.7608   -6.1389 H   0  0  0  0  0
    1.9580   -9.6608   -5.7030 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2584661

>  <PubChem CID>
54591405

>  <Formula>
C24H25N3O4

>  <Molecular Weight>
419.481000

>  <IUPAC Name>
(4R)-4-ethyl-3-[2-[4-(oxan-4-yloxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OC5CCOCC5

>  <Isomeric SMILES>
CC[C@@H]1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OC5CCOCC5

>  <InChI Std. ID>
InChI=1S/C24H25N3O4/c1-2-15-14-22(28)26-27-23(15)17-5-8-20-21(13-17)31-24(25-20)16-3-6-18(7-4-16)30-19-9-11-29-12-10-19/h3-8,13,15,19H,2,9-12,14H2,1H3,(H,26,28)/t15-/m1/s1

>  <InChI Key>
AVNUMLOZGYUZOY-OAHLLOKOSA-N

