
 SCHEMBL2590373

 59 63  0  0  0  0  0  0  0  0999 V2000
    6.6137    4.2946   -1.2200 C   0  0  0  0  0
    5.7100    3.0915   -0.9897 C   0  0  0  0  0
    4.3708    3.1747   -1.7489 C   0  0  0  0  0
    3.4662    4.3127   -1.2925 C   0  0  0  0  0
    2.9268    4.0464    0.0855 C   0  0  0  0  0
    2.6654    4.9453    0.8793 O   0  0  0  0  0
    2.6721    2.7266    0.3641 N   0  0  0  0  0
    2.8521    1.6838   -0.4938 N   0  0  0  0  0
    3.6048    1.8700   -1.5401 C   0  0  0  0  0
    3.7668    0.7394   -2.5114 C   0  0  0  0  0
    3.5938   -0.5697   -2.0243 C   0  0  0  0  0
    3.7057   -1.5904   -2.9607 C   0  0  0  0  0
    3.9674   -1.4030   -4.3062 C   0  0  0  0  0
    4.1375   -0.0995   -4.7854 C   0  0  0  0  0
    4.0298    0.9668   -3.8736 C   0  0  0  0  0
    4.0047   -2.6126   -4.9484 N   0  0  0  0  0
    3.7721   -3.4888   -3.9854 C   0  0  0  0  0
    3.5803   -2.9308   -2.7443 O   0  0  0  0  0
    3.7176   -4.9470   -4.0664 C   0  0  0  0  0
    3.5202   -5.7474   -2.9331 C   0  0  0  0  0
    3.5164   -7.1417   -3.0380 C   0  0  0  0  0
    3.7234   -7.7579   -4.2716 C   0  0  0  0  0
    3.8755   -6.9769   -5.4152 C   0  0  0  0  0
    3.8798   -5.5805   -5.3089 C   0  0  0  0  0
    3.7315   -9.1240   -4.2521 O   0  0  0  0  0
    4.5987   -9.7461   -5.2058 C   0  0  0  0  0
    5.0808  -11.0111   -4.5994 C   0  0  0  0  0
    4.9696  -12.2540   -5.0179 N   0  0  0  0  0
    5.6427  -12.9472   -4.0403 C   0  0  0  0  0
    6.1612  -12.1856   -3.0676 N   0  0  0  0  0
    5.7977  -10.8935   -3.4426 O   0  0  0  0  0
    5.7497  -14.4373   -4.0593 C   0  0  0  0  0
    7.0886  -14.9450   -3.5183 C   0  0  0  0  0
    4.5899  -15.0774   -3.2950 C   0  0  0  0  0
    7.5810    4.1355   -0.7323 H   0  0  0  0  0
    6.1830    5.2089   -0.8021 H   0  0  0  0  0
    6.7953    4.4518   -2.2878 H   0  0  0  0  0
    5.5429    2.9721    0.0876 H   0  0  0  0  0
    6.2486    2.1913   -1.3119 H   0  0  0  0  0
    4.5929    3.3357   -2.8059 H   0  0  0  0  0
    3.9906    5.2724   -1.2966 H   0  0  0  0  0
    2.6040    4.4032   -1.9651 H   0  0  0  0  0
    2.2016    2.5209    1.2402 H   0  0  0  0  0
    3.3784   -0.7841   -0.9840 H   0  0  0  0  0
    4.3322    0.0769   -5.8379 H   0  0  0  0  0
    4.1246    1.9717   -4.2742 H   0  0  0  0  0
    3.3776   -5.2972   -1.9528 H   0  0  0  0  0
    3.3724   -7.7489   -2.1471 H   0  0  0  0  0
    3.9851   -7.4233   -6.3987 H   0  0  0  0  0
    4.0144   -4.9813   -6.2088 H   0  0  0  0  0
    5.4706   -9.1252   -5.4461 H   0  0  0  0  0
    4.0330   -9.9541   -6.1203 H   0  0  0  0  0
    5.6789  -14.7607   -5.1063 H   0  0  0  0  0
    7.2150  -14.7011   -2.4572 H   0  0  0  0  0
    7.9273  -14.5001   -4.0651 H   0  0  0  0  0
    7.1603  -16.0331   -3.6206 H   0  0  0  0  0
    4.5979  -14.7870   -2.2383 H   0  0  0  0  0
    4.6434  -16.1699   -3.3475 H   0  0  0  0  0
    3.6266  -14.7680   -3.7159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 43  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 44  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 45  1  0  0  0
 15 46  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 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 31  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2590373

>  <PubChem CID>
67466184

>  <Formula>
C25H25N5O4

>  <Molecular Weight>
459.506000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OCC5=NC(=NO5)C(C)C

>  <Isomeric SMILES>
CCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OCC5=NC(=NO5)C(C)C

>  <InChI Std. ID>
InChI=1S/C25H25N5O4/c1-4-15-12-21(31)28-29-23(15)17-7-10-19-20(11-17)33-25(26-19)16-5-8-18(9-6-16)32-13-22-27-24(14(2)3)30-34-22/h5-11,14-15H,4,12-13H2,1-3H3,(H,28,31)

>  <InChI Key>
ALKQEYUOSGGBMA-UHFFFAOYSA-N

