
 SCHEMBL2593509

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.8670    4.0962    2.3810 C   0  0  0  0  0
    4.9983    3.1580    1.9884 C   0  0  0  0  0
    4.5341    2.1183    0.9653 C   0  0  0  0  0
    5.6370    1.1086    0.5835 C   0  0  0  0  0
    6.8015    1.7343   -0.1780 C   0  0  0  0  0
    6.3562    2.1686   -1.5476 C   0  0  0  0  0
    6.8207    3.1512   -2.1179 O   0  0  0  0  0
    5.4393    1.3376   -2.1445 N   0  0  0  0  0
    4.9444    0.1885   -1.6036 N   0  0  0  0  0
    5.0570    0.0201   -0.3171 C   0  0  0  0  0
    4.5934   -1.2719    0.2851 C   0  0  0  0  0
    4.2188   -1.3532    1.6344 C   0  0  0  0  0
    3.7943   -2.6051    2.0679 C   0  0  0  0  0
    3.7306   -3.7430    1.2837 C   0  0  0  0  0
    4.1154   -3.6594   -0.0578 C   0  0  0  0  0
    4.5392   -2.4109   -0.5444 C   0  0  0  0  0
    3.2650   -4.7953    2.0279 N   0  0  0  0  0
    3.0530   -4.2700    3.2234 C   0  0  0  0  0
    3.3635   -2.9350    3.3178 O   0  0  0  0  0
    2.5273   -4.9039    4.4301 C   0  0  0  0  0
    2.3749   -4.1947    5.6326 C   0  0  0  0  0
    1.8592   -4.8203    6.7711 C   0  0  0  0  0
    1.4899   -6.1623    6.7225 C   0  0  0  0  0
    1.6359   -6.8810    5.5380 C   0  0  0  0  0
    2.1518   -6.2553    4.3999 C   0  0  0  0  0
    4.2223    4.8342    3.1075 H   0  0  0  0  0
    3.0374    3.5448    2.8345 H   0  0  0  0  0
    3.4858    4.6364    1.5083 H   0  0  0  0  0
    5.3768    2.6548    2.8854 H   0  0  0  0  0
    5.8169    3.7595    1.5806 H   0  0  0  0  0
    4.1550    2.6309    0.0725 H   0  0  0  0  0
    3.6732    1.5785    1.3787 H   0  0  0  0  0
    6.0422    0.6541    1.4947 H   0  0  0  0  0
    7.2236    2.5901    0.3554 H   0  0  0  0  0
    7.6056    1.0009   -0.3159 H   0  0  0  0  0
    5.1962    1.5300   -3.1115 H   0  0  0  0  0
    4.2244   -0.5143    2.3159 H   0  0  0  0  0
    4.0788   -4.5316   -0.7010 H   0  0  0  0  0
    4.8344   -2.3379   -1.5910 H   0  0  0  0  0
    2.6540   -3.1449    5.6953 H   0  0  0  0  0
    1.7454   -4.2575    7.6942 H   0  0  0  0  0
    1.0867   -6.6481    7.6073 H   0  0  0  0  0
    1.3472   -7.9284    5.4970 H   0  0  0  0  0
    2.2580   -6.8295    3.4805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
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 21 22  1  0  0  0
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 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2593509

>  <PubChem CID>
54591722

>  <Formula>
C20H19N3O2

>  <Molecular Weight>
333.391000

>  <IUPAC Name>
3-(2-phenyl-1,3-benzoxazol-6-yl)-4-propyl-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H19N3O2/c1-2-6-14-12-18(24)22-23-19(14)15-9-10-16-17(11-15)25-20(21-16)13-7-4-3-5-8-13/h3-5,7-11,14H,2,6,12H2,1H3,(H,22,24)

>  <InChI Key>
AJKWWNBIGFAQQJ-UHFFFAOYSA-N

