
 CHEMBL2312720

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.2864    0.7623   -5.5187 C   0  0  0  0  0
    7.4541    0.3324   -4.8915 C   0  0  0  0  0
    7.4834    0.1717   -3.5057 C   0  0  0  0  0
    6.3437    0.4402   -2.7334 C   0  0  0  0  0
    5.1736    0.8667   -3.3750 C   0  0  0  0  0
    5.1467    1.0282   -4.7614 C   0  0  0  0  0
    6.3790    0.2582   -1.2373 C   0  0  0  0  0
    6.6854   -1.1007   -0.9198 O   0  0  0  0  0
    5.6164   -1.9406   -0.8109 C   0  0  0  0  0
    4.4434   -1.5889   -0.8784 O   0  0  0  0  0
    6.0119   -3.3433   -0.6065 C   0  0  0  0  0
    7.2933   -3.7384   -0.4904 N   0  0  0  0  0
    7.2328   -5.0868   -0.3405 N   0  0  0  0  0
    5.9332   -5.5569   -0.3493 C   0  0  0  0  0
    5.1284   -4.4535   -0.5118 C   0  0  0  0  0
    5.7027   -6.9828   -0.2067 C   0  0  0  0  0
    4.4303   -7.5563   -0.2125 C   0  0  0  0  0
    4.2924   -8.9397   -0.0735 C   0  0  0  0  0
    5.4209   -9.7497    0.0719 C   0  0  0  0  0
    6.6964   -9.1834    0.0784 C   0  0  0  0  0
    6.8347   -7.8035   -0.0617 C   0  0  0  0  0
    8.1201   -7.2296   -0.0603 N   0  0  0  0  0
    8.3952   -5.8810   -0.1966 C   0  0  0  0  0
    9.5205   -5.3987   -0.1961 O   0  0  0  0  0
    6.2630    0.8852   -6.5981 H   0  0  0  0  0
    8.3415    0.1173   -5.4809 H   0  0  0  0  0
    8.3977   -0.1750   -3.0271 H   0  0  0  0  0
    4.2719    1.0662   -2.7996 H   0  0  0  0  0
    4.2339    1.3570   -5.2513 H   0  0  0  0  0
    5.4513    0.5897   -0.7555 H   0  0  0  0  0
    7.1785    0.8832   -0.8226 H   0  0  0  0  0
    4.0488   -4.4249   -0.5705 H   0  0  0  0  0
    3.5400   -6.9434   -0.3255 H   0  0  0  0  0
    3.3014   -9.3882   -0.0793 H   0  0  0  0  0
    5.3043  -10.8259    0.1793 H   0  0  0  0  0
    7.5646   -9.8265    0.1912 H   0  0  0  0  0
    8.9326   -7.8237    0.0429 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 32  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312720

>  <PubChem CID>
136217532

>  <Formula>
C18H13N3O3

>  <Molecular Weight>
319.320000

>  <IUPAC Name>
benzyl 5-oxo-6H-pyrazolo[1,5-c]quinazoline-2-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)COC(=O)C2=NN3C(=C2)C4=CC=CC=C4NC3=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC(=O)C2=NN3C(=C2)C4=CC=CC=C4NC3=O

>  <InChI Std. ID>
InChI=1S/C18H13N3O3/c22-17(24-11-12-6-2-1-3-7-12)15-10-16-13-8-4-5-9-14(13)19-18(23)21(16)20-15/h1-10H,11H2,(H,19,23)

>  <InChI Key>
ADGQKLPPKZARDX-UHFFFAOYSA-N

