
 MLS001002564

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.4301    4.1413    2.9418 C   0  0  0  0  0
    8.1412    3.8888    3.4853 O   0  0  0  0  0
    7.2073    3.3559    2.6390 C   0  0  0  0  0
    5.9537    3.1464    3.2192 C   0  0  0  0  0
    4.9073    2.6035    2.4752 C   0  0  0  0  0
    5.1083    2.2728    1.1373 C   0  0  0  0  0
    6.3549    2.4876    0.5320 C   0  0  0  0  0
    7.4070    3.0201    1.2974 C   0  0  0  0  0
    6.5687    2.1147   -0.9183 C   0  0  0  0  0
    7.0875    0.7572   -1.0776 N   0  0  0  0  0
    8.3814    0.5613   -1.5494 C   0  0  0  0  0
    9.1515    1.4667   -1.8584 O   0  0  0  0  0
    8.8281   -0.8407   -1.6784 C   0  0  0  0  0
   10.0984   -1.1294   -2.1956 C   0  0  0  0  0
   10.5216   -2.4539   -2.3086 C   0  0  0  0  0
    9.6814   -3.4892   -1.8990 C   0  0  0  0  0
    8.4134   -3.2031   -1.3857 C   0  0  0  0  0
    7.9840   -1.8737   -1.2831 C   0  0  0  0  0
    6.6522   -1.4903   -0.7922 C   0  0  0  0  0
    6.2338   -0.2636   -0.7222 N   0  0  0  0  0
    5.6721   -2.5648   -0.3516 C   0  0  0  0  0
    5.2792   -3.4652   -1.0641 O   0  0  0  0  0
    5.2914   -2.4162    0.9194 O   0  0  0  0  0
   10.0437    4.5842    3.7324 H   0  0  0  0  0
    9.3790    4.8614    2.1186 H   0  0  0  0  0
    9.9134    3.2108    2.6266 H   0  0  0  0  0
    5.7945    3.4036    4.2634 H   0  0  0  0  0
    3.9400    2.4339    2.9398 H   0  0  0  0  0
    4.2928    1.8324    0.5674 H   0  0  0  0  0
    8.3720    3.1583    0.8186 H   0  0  0  0  0
    7.2395    2.8447   -1.3871 H   0  0  0  0  0
    5.6219    2.1755   -1.4693 H   0  0  0  0  0
   10.7576   -0.3242   -2.5156 H   0  0  0  0  0
   11.5053   -2.6774   -2.7164 H   0  0  0  0  0
   10.0128   -4.5212   -1.9878 H   0  0  0  0  0
    7.7805   -4.0357   -1.0876 H   0  0  0  0  0
    4.6133   -3.1043    1.0696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
MLS001002564

>  <PubChem CID>
2559619

>  <Formula>
C17H14N2O4

>  <Molecular Weight>
310.309000

>  <IUPAC Name>
3-[(3-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H14N2O4/c1-23-12-6-4-5-11(9-12)10-19-16(20)14-8-3-2-7-13(14)15(18-19)17(21)22/h2-9H,10H2,1H3,(H,21,22)

>  <InChI Key>
CXBZVDGOWGPODJ-UHFFFAOYSA-N

