
 MLS000054201

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.2182    0.4160    2.6690 C   0  0  0  0  0
    3.5903    1.8439    2.6657 C   0  0  0  0  0
    3.5901    2.8379    1.7087 C   0  0  0  0  0
    4.0733    3.9758    2.4138 C   0  0  0  0  0
    4.3449    3.6838    3.6913 N   0  0  0  0  0
    4.0353    2.3479    3.8457 O   0  0  0  0  0
    4.2969    5.3493    1.9052 C   0  0  0  0  0
    3.1982    2.7409    0.2766 C   0  0  0  0  0
    1.7793    3.0514    0.1222 N   0  0  0  0  0
    0.8463    2.0201    0.1392 C   0  0  0  0  0
    1.1349    0.8301    0.2396 O   0  0  0  0  0
   -0.5711    2.4134    0.0239 C   0  0  0  0  0
   -1.5721    1.4305    0.0487 C   0  0  0  0  0
   -2.9120    1.8001   -0.0629 C   0  0  0  0  0
   -3.2516    3.1435   -0.1940 C   0  0  0  0  0
   -2.2556    4.1254   -0.2144 C   0  0  0  0  0
   -0.9080    3.7567   -0.1097 C   0  0  0  0  0
    0.2042    4.7199   -0.1410 C   0  0  0  0  0
    1.4563    4.3819   -0.0360 N   0  0  0  0  0
   -0.0820    6.2067   -0.3286 C   0  0  0  0  0
   -0.7843    6.6648   -1.2059 O   0  0  0  0  0
    0.5408    6.9650    0.5804 O   0  0  0  0  0
    3.6693   -0.1082    3.5176 H   0  0  0  0  0
    3.5581   -0.0767    1.7531 H   0  0  0  0  0
    2.1327    0.3058    2.7423 H   0  0  0  0  0
    4.7215    6.0003    2.6769 H   0  0  0  0  0
    3.3550    5.7952    1.5728 H   0  0  0  0  0
    4.9922    5.3353    1.0603 H   0  0  0  0  0
    3.4027    1.7363   -0.1094 H   0  0  0  0  0
    3.7756    3.4430   -0.3355 H   0  0  0  0  0
   -1.3098    0.3808    0.1523 H   0  0  0  0  0
   -3.6884    1.0371   -0.0486 H   0  0  0  0  0
   -4.2982    3.4310   -0.2855 H   0  0  0  0  0
   -2.5611    5.1619   -0.3232 H   0  0  0  0  0
    0.3449    7.8875    0.3217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
MLS000054201

>  <PubChem CID>
2372982

>  <Formula>
C15H13N3O4

>  <Molecular Weight>
299.286000

>  <IUPAC Name>
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-oxophthalazine-1-carboxylic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H13N3O4/c1-8-12(9(2)22-17-8)7-18-14(19)11-6-4-3-5-10(11)13(16-18)15(20)21/h3-6H,7H2,1-2H3,(H,20,21)

>  <InChI Key>
BSEYOKRAYPUQKI-UHFFFAOYSA-N

