
 CHEMBL72117

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0234    0.7424   -1.3903 C   0  0  0  0  0
    2.5376    0.8725   -1.4257 C   0  0  0  0  0
    3.1232    0.9606   -0.0151 C   0  0  0  0  0
    4.5857    1.0782   -0.0301 N   0  0  0  0  0
    5.4082   -0.0851   -0.0377 C   0  0  0  0  0
    4.8670   -1.3859   -0.0726 C   0  0  0  0  0
    5.7220   -2.5035   -0.0569 C   0  0  0  0  0
    7.0933   -2.3077   -0.0081 C   0  0  0  0  0
    7.6767   -1.0437    0.0173 C   0  0  0  0  0
    6.7981    0.0604   -0.0053 C   0  0  0  0  0
    7.3806    1.4127    0.0084 C   0  0  0  0  0
    8.6029    1.5353    0.0790 O   0  0  0  0  0
    6.4999    2.4811   -0.0607 N   0  0  0  0  0
    5.1157    2.3673   -0.0687 C   0  0  0  0  0
    4.3881    3.3636   -0.1005 O   0  0  0  0  0
    7.0721    3.8266   -0.0341 C   0  0  0  0  0
    7.2503    4.3312    1.4015 C   0  0  0  0  0
    7.8356    5.7336    1.4386 C   0  0  0  0  0
    7.6180   -3.5747    0.0012 N   0  0  0  0  0
    6.5765   -4.4585   -0.0483 C   0  0  0  0  0
    5.4177   -3.8404   -0.0828 N   0  0  0  0  0
    0.6231    0.6911   -2.4077 H   0  0  0  0  0
    0.5669    1.6017   -0.8888 H   0  0  0  0  0
    0.7208   -0.1662   -0.8600 H   0  0  0  0  0
    2.8100    1.7666   -1.9990 H   0  0  0  0  0
    2.9600    0.0155   -1.9623 H   0  0  0  0  0
    2.8158    0.1139    0.6074 H   0  0  0  0  0
    2.7007    1.8396    0.4885 H   0  0  0  0  0
    3.8051   -1.5878   -0.1202 H   0  0  0  0  0
    8.7542   -0.9115    0.0499 H   0  0  0  0  0
    6.4250    4.5131   -0.5925 H   0  0  0  0  0
    8.0414    3.8194   -0.5470 H   0  0  0  0  0
    7.9076    3.6520    1.9579 H   0  0  0  0  0
    6.2847    4.3296    1.9216 H   0  0  0  0  0
    8.8209    5.7608    0.9636 H   0  0  0  0  0
    7.9493    6.0679    2.4744 H   0  0  0  0  0
    7.1839    6.4451    0.9226 H   0  0  0  0  0
    8.5988   -3.8146    0.0354 H   0  0  0  0  0
    6.7239   -5.5304   -0.0569 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7 21  1  0  0  0
  7  8  2  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72117

>  <PubChem CID>
44311876

>  <Formula>
C15H18N4O2

>  <Molecular Weight>
286.335000

>  <IUPAC Name>
5,7-dipropyl-1H-imidazo[4,5-g]quinazoline-6,8-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=CC3=C(C=C2C(=O)N(C1=O)CCC)NC=N3

>  <Isomeric SMILES>
CCCN1C2=CC3=C(C=C2C(=O)N(C1=O)CCC)NC=N3

>  <InChI Std. ID>
InChI=1S/C15H18N4O2/c1-3-5-18-13-8-12-11(16-9-17-12)7-10(13)14(20)19(6-4-2)15(18)21/h7-9H,3-6H2,1-2H3,(H,16,17)

>  <InChI Key>
ABGATFKESODHNX-UHFFFAOYSA-N

