
 CHEMBL1744161

 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.3100    0.1713   -3.1219 C   0  0  0  0  0
   -0.5792   -1.0104   -3.2057 C   0  0  0  0  0
    0.7711   -1.0281   -2.8459 C   0  0  0  0  0
    1.4055    0.1329   -2.3826 C   0  0  0  0  0
    0.6580    1.3191   -2.3183 C   0  0  0  0  0
   -0.6904    1.3372   -2.6804 C   0  0  0  0  0
    2.8785    0.1749   -2.0335 C   0  0  0  0  0
    3.4295   -1.0919   -1.3657 C   0  0  0  0  0
    4.9180   -0.9809   -1.0246 C   0  0  0  0  0
    5.1634    0.0510   -0.0170 N   0  0  0  0  0
    6.5971    0.1497    0.2826 C   0  0  0  0  0
    6.8928    1.2647    1.3008 C   0  0  0  0  0
    8.3174    1.3266    1.6175 N   0  0  0  0  0
    8.7949    0.4814    2.6177 C   0  0  0  0  0
    8.0876   -0.3020    3.2483 O   0  0  0  0  0
   10.2438    0.5328    2.8945 C   0  0  0  0  0
   10.8170   -0.2425    3.9073 C   0  0  0  0  0
   12.1936   -0.1796    4.1294 C   0  0  0  0  0
   12.9913    0.6527    3.3415 C   0  0  0  0  0
   12.4164    1.4253    2.3298 C   0  0  0  0  0
   11.0403    1.3609    2.1117 C   0  0  0  0  0
   10.4606    2.1159    1.0973 N   0  0  0  0  0
    9.1257    2.1107    0.8102 C   0  0  0  0  0
    8.7186    2.7753   -0.1408 O   0  0  0  0  0
    0.6985   -0.4091    1.9466 C   0  0  0  0  0
   -0.1703    0.5545    1.6146 C   0  0  0  0  0
   -1.3774    0.3049    0.8224 C   0  0  0  0  0
   -2.1749    1.1650    0.4939 O   0  0  0  0  0
   -1.5539   -0.9845    0.4994 O   0  0  0  0  0
    1.8723   -0.0621    2.7487 C   0  0  0  0  0
    2.1267    1.0119    3.2576 O   0  0  0  0  0
    2.6855   -1.1225    2.8713 O   0  0  0  0  0
   -2.3574    0.1892   -3.4098 H   0  0  0  0  0
   -1.0544   -1.9198   -3.5636 H   0  0  0  0  0
    1.3168   -1.9617   -2.9468 H   0  0  0  0  0
    1.1256    2.2451   -1.9890 H   0  0  0  0  0
   -1.2557    2.2637   -2.6176 H   0  0  0  0  0
    3.0501    1.0267   -1.3634 H   0  0  0  0  0
    3.4369    0.3777   -2.9561 H   0  0  0  0  0
    3.3151   -1.9499   -2.0384 H   0  0  0  0  0
    2.8523   -1.3226   -0.4614 H   0  0  0  0  0
    5.4787   -0.7574   -1.9404 H   0  0  0  0  0
    5.2631   -1.9531   -0.6524 H   0  0  0  0  0
    4.6505   -0.1810    0.8342 H   0  0  0  0  0
    7.1553    0.3558   -0.6390 H   0  0  0  0  0
    6.9601   -0.8086    0.6744 H   0  0  0  0  0
    6.3278    1.0870    2.2240 H   0  0  0  0  0
    6.5639    2.2320    0.9021 H   0  0  0  0  0
   10.1973   -0.8941    4.5195 H   0  0  0  0  0
   12.6448   -0.7811    4.9155 H   0  0  0  0  0
   14.0642    0.6977    3.5156 H   0  0  0  0  0
   13.0507    2.0657    1.7229 H   0  0  0  0  0
   11.0284    2.7040    0.5009 H   0  0  0  0  0
    0.5766   -1.4440    1.6526 H   0  0  0  0  0
   -0.0254    1.5879    1.9117 H   0  0  0  0  0
   -2.3561   -0.9699   -0.0634 H   0  0  0  0  0
    3.4092   -0.8026    3.4510 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1744161

>  <PubChem CID>
54581086

>  <Formula>
C23H25N3O6

>  <Molecular Weight>
439.468000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;3-[2-(3-phenylpropylamino)ethyl]-1H-quinazoline-2,4-dione

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCNCCN2C(=O)C3=CC=CC=C3NC2=O.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCNCCN2C(=O)C3=CC=CC=C3NC2=O.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H21N3O2.C4H4O4/c23-18-16-10-4-5-11-17(16)21-19(24)22(18)14-13-20-12-6-9-15-7-2-1-3-8-15;5-3(6)1-2-4(7)8/h1-5,7-8,10-11,20H,6,9,12-14H2,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
BGJMOLPKRBTNHH-BTJKTKAUSA-N

