
 SCHEMBL2590331

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.2331    2.8571    0.5220 C   0  0  0  0  0
    0.9779    2.8698   -0.3994 C   0  0  0  0  0
    2.2321    2.2288    0.2256 C   0  0  0  0  0
    2.7748    2.9646    1.4426 C   0  0  0  0  0
    3.4119    4.2657    1.0454 C   0  0  0  0  0
    3.4240    5.2473    1.7825 O   0  0  0  0  0
    4.0536    4.2545   -0.1674 N   0  0  0  0  0
    4.1439    3.1918   -1.0149 N   0  0  0  0  0
    3.3348    2.1894   -0.8299 C   0  0  0  0  0
    3.4312    1.0078   -1.7418 C   0  0  0  0  0
    3.0971   -0.2747   -1.2864 C   0  0  0  0  0
    3.1986   -1.2910   -2.2279 C   0  0  0  0  0
    3.6140   -1.1327   -3.5375 C   0  0  0  0  0
    3.9713    0.1466   -3.9787 C   0  0  0  0  0
    3.8745    1.2107   -3.0636 C   0  0  0  0  0
    3.5849   -2.3439   -4.1819 N   0  0  0  0  0
    3.1469   -3.1826   -3.2579 C   0  0  0  0  0
    2.9052   -2.6058   -2.0364 O   0  0  0  0  0
    2.8610   -4.6116   -3.3629 C   0  0  0  0  0
    3.1268   -5.2928   -4.5566 C   0  0  0  0  0
    2.8304   -6.6562   -4.6936 C   0  0  0  0  0
    2.2501   -7.3583   -3.6391 C   0  0  0  0  0
    1.9972   -6.6898   -2.4401 C   0  0  0  0  0
    2.2995   -5.3322   -2.2990 C   0  0  0  0  0
    1.8816   -8.6735   -3.6367 O   0  0  0  0  0
    2.0710   -9.4577   -4.8219 C   0  0  0  0  0
    3.4713  -10.0745   -4.8194 C   0  0  0  0  0
    3.5962  -11.1355   -3.7335 C   0  0  0  0  0
    2.5935  -12.1373   -3.8996 O   0  0  0  0  0
    1.2806  -11.5994   -3.7477 C   0  0  0  0  0
    1.0048  -10.5577   -4.8223 C   0  0  0  0  0
   -1.1193    3.2036   -0.0195 H   0  0  0  0  0
   -0.0917    3.5205    1.3797 H   0  0  0  0  0
   -0.4367    1.8474    0.8919 H   0  0  0  0  0
    1.1805    3.9006   -0.7139 H   0  0  0  0  0
    0.7159    2.3220   -1.3138 H   0  0  0  0  0
    1.9652    1.2202    0.5502 H   0  0  0  0  0
    1.9913    3.1544    2.1821 H   0  0  0  0  0
    3.5514    2.3619    1.9309 H   0  0  0  0  0
    4.5896    5.0806   -0.4144 H   0  0  0  0  0
    2.7904   -0.5007   -0.2757 H   0  0  0  0  0
    4.3049    0.3085   -4.9982 H   0  0  0  0  0
    4.1427    2.2117   -3.4007 H   0  0  0  0  0
    3.5660   -4.7592   -5.3993 H   0  0  0  0  0
    3.0670   -7.1258   -5.6419 H   0  0  0  0  0
    1.5523   -7.2282   -1.6061 H   0  0  0  0  0
    2.0803   -4.8450   -1.3519 H   0  0  0  0  0
    1.9044   -8.8577   -5.7229 H   0  0  0  0  0
    4.2412   -9.3115   -4.6640 H   0  0  0  0  0
    3.6485  -10.5414   -5.7956 H   0  0  0  0  0
    4.5714  -11.6274   -3.8069 H   0  0  0  0  0
    3.5217  -10.7026   -2.7290 H   0  0  0  0  0
    0.5698  -12.4265   -3.8450 H   0  0  0  0  0
    1.1662  -11.1852   -2.7393 H   0  0  0  0  0
    1.0132  -11.0493   -5.8029 H   0  0  0  0  0
    0.0090  -10.1283   -4.6649 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>
SCHEMBL2590331

>  <PubChem CID>
54591339

>  <Formula>
C24H25N3O4

>  <Molecular Weight>
419.481000

>  <IUPAC Name>
(4S)-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-/m0/s1

>  <InChI Key>
AVNUMLOZGYUZOY-HNNXBMFYSA-N

