
 CHEMBL343188

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2173   -0.1350   -1.1408 C   0  0  0  0  0
    2.4067   -0.0168   -0.3732 O   0  0  0  0  0
    2.8902    1.2435   -0.1373 C   0  0  0  0  0
    4.1144    1.3237    0.5437 C   0  0  0  0  0
    4.6868    2.5765    0.7963 C   0  0  0  0  0
    4.0618    3.7583    0.4197 C   0  0  0  0  0
    2.8276    3.6847   -0.2181 C   0  0  0  0  0
    2.2471    2.4245   -0.5074 C   0  0  0  0  0
    2.2642    4.9214   -0.5305 C   0  0  0  0  0
    2.8701    6.0892   -0.2842 N   0  0  0  0  0
    4.0708    6.0651    0.3098 C   0  0  0  0  0
    4.6670    4.9218    0.6802 N   0  0  0  0  0
    4.7095    7.2763    0.5962 N   0  0  0  0  0
    4.2700    8.3958   -0.2446 C   0  0  0  0  0
    4.8568    9.7161    0.2762 C   0  0  0  0  0
    6.3045    9.6907    0.5403 N   0  0  0  0  0
    6.7957    8.4728    1.2051 C   0  0  0  0  0
    6.1679    7.1600    0.6999 C   0  0  0  0  0
    6.9187   10.9548    0.6241 C   0  0  0  0  0
    6.3723   11.9371    0.1200 O   0  0  0  0  0
    8.2007   11.1640    1.3272 C   0  0  0  0  0
    8.8364   10.2292    2.0486 N   0  0  0  0  0
    9.9753   10.8191    2.5736 O   0  0  0  0  0
    9.9879   12.1850    2.1527 N   0  0  0  0  0
    8.9140   12.3868    1.4022 C   0  0  0  0  0
    8.6283   13.6510    0.8425 C   0  0  0  0  0
    8.4146   14.6972    0.3935 N   0  0  0  0  0
   10.9451   12.8820    2.5535 O   0  0  0  0  0
    1.0090    5.0254   -1.1460 N   0  0  0  0  0
    4.7053    0.1327    0.8871 O   0  0  0  0  0
    5.6251    0.1694    1.9711 C   0  0  0  0  0
    1.0096   -1.2011   -1.2738 H   0  0  0  0  0
    1.3403    0.3065   -2.1353 H   0  0  0  0  0
    0.3652    0.3065   -0.6138 H   0  0  0  0  0
    5.6530    2.6597    1.2839 H   0  0  0  0  0
    1.2985    2.4034   -1.0335 H   0  0  0  0  0
    3.1784    8.5039   -0.2424 H   0  0  0  0  0
    4.5955    8.2353   -1.2809 H   0  0  0  0  0
    4.6142   10.5119   -0.4368 H   0  0  0  0  0
    4.3768    9.9787    1.2279 H   0  0  0  0  0
    7.8728    8.3812    1.0504 H   0  0  0  0  0
    6.5964    8.5908    2.2768 H   0  0  0  0  0
    6.5882    6.9178   -0.2857 H   0  0  0  0  0
    6.4697    6.3701    1.3988 H   0  0  0  0  0
    0.8094    6.0199   -1.2316 H   0  0  0  0  0
    0.2969    4.5608   -0.5927 H   0  0  0  0  0
    5.8325   -0.8633    2.2677 H   0  0  0  0  0
    5.2027    0.6871    2.8392 H   0  0  0  0  0
    6.5726    0.6230    1.6640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  3  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 30 31  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  CHG  2  24   1  28  -1
M  END

>  <Chemical Name>
CHEMBL343188

>  <PubChem CID>
10550345

>  <Formula>
C18H18N8O5

>  <Molecular Weight>
426.393000

>  <IUPAC Name>
4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=NO[N+](=C4C#N)[O-])N)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=NO[N+](=C4C#N)[O-])N)OC

>  <InChI Std. ID>
InChI=1S/C18H18N8O5/c1-29-13-7-10-11(8-14(13)30-2)21-18(22-16(10)20)25-5-3-24(4-6-25)17(27)15-12(9-19)26(28)31-23-15/h7-8H,3-6H2,1-2H3,(H2,20,21,22)

>  <InChI Key>
ANVHOPIUGOZJMC-UHFFFAOYSA-N

