
 CHEMBL2057609

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.5852    1.6427    2.0510 C   0  0  0  0  0
   -0.5334    0.8090    2.7104 C   0  0  0  0  0
   -1.4073   -0.1187    1.9209 C   0  0  0  0  0
   -0.1883   -0.7074    2.6053 C   0  0  0  0  0
    1.1988   -0.6654    2.0231 C   0  0  0  0  0
    1.5906    0.6077    1.7199 C   0  0  0  0  0
    2.9251    0.5039    1.2868 C   0  0  0  0  0
    3.3301   -0.7909    1.3592 N   0  0  0  0  0
    2.2705   -1.4641    1.8719 N   0  0  0  0  0
    3.7890    1.6044    0.8559 C   0  0  0  0  0
    3.4474    2.7795    0.7903 O   0  0  0  0  0
    5.0532    1.2565    0.5128 O   0  0  0  0  0
   -1.5301   -0.0525    0.4278 C   0  0  0  0  0
   -2.3067   -1.1727    0.0007 O   0  0  0  0  0
   -2.5813   -1.2637   -1.3366 C   0  0  0  0  0
   -2.1519   -0.3787   -2.3270 C   0  0  0  0  0
   -2.5027   -0.5958   -3.6635 C   0  0  0  0  0
   -3.2829   -1.6958   -4.0156 C   0  0  0  0  0
   -3.7158   -2.5807   -3.0315 C   0  0  0  0  0
   -3.3652   -2.3630   -1.6978 C   0  0  0  0  0
    0.9849    2.3683    2.7657 H   0  0  0  0  0
    0.2190    2.1635    1.1621 H   0  0  0  0  0
   -0.8749    1.1953    3.6599 H   0  0  0  0  0
   -2.3751   -0.3425    2.3627 H   0  0  0  0  0
   -0.4078   -1.4509    3.3584 H   0  0  0  0  0
    2.3685   -2.4559    2.0638 H   0  0  0  0  0
    5.4650    2.1044    0.2597 H   0  0  0  0  0
   -0.5513   -0.0756   -0.0619 H   0  0  0  0  0
   -2.0493    0.8782    0.1697 H   0  0  0  0  0
   -1.5410    0.4877   -2.0976 H   0  0  0  0  0
   -2.1634    0.0952   -4.4311 H   0  0  0  0  0
   -3.5515   -1.8630   -5.0553 H   0  0  0  0  0
   -4.3240   -3.4403   -3.2994 H   0  0  0  0  0
   -3.7047   -3.0564   -0.9325 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057609

>  <PubChem CID>
57413547

>  <Formula>
C15H14N2O3

>  <Molecular Weight>
270.288000

>  <IUPAC Name>


>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C(C2C3=C1C(=NN3)C(=O)O)COC4=CC=CC=C4

>  <Isomeric SMILES>
C1[C@H]2[C@H]([C@H]2C3=C1C(=NN3)C(=O)O)COC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C15H14N2O3/c18-15(19)14-10-6-9-11(12(9)13(10)16-17-14)7-20-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,16,17)(H,18,19)/t9-,11+,12-/m0/s1

>  <InChI Key>
AVUUOKAXFDRGKK-WCQGTBRESA-N

