
 CHEMBL98760

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.5888   -0.8393    1.2058 C   0  0  0  0  0
    3.1205   -0.2481   -0.1227 C   0  0  0  0  0
    1.6098   -0.3870   -0.2747 C   0  0  0  0  0
    3.5061    1.1541   -0.2265 N   0  0  0  0  0
    4.7763    1.5132   -0.6318 C   0  0  0  0  0
    5.6220    0.7131   -1.0087 O   0  0  0  0  0
    5.1125    2.9591   -0.5515 C   0  0  0  0  0
    6.4447    3.3097   -0.2992 C   0  0  0  0  0
    6.8435    4.6325   -0.1817 C   0  0  0  0  0
    5.8928    5.6402   -0.3479 C   0  0  0  0  0
    4.5440    5.2947   -0.6273 C   0  0  0  0  0
    4.1568    3.9582   -0.7289 C   0  0  0  0  0
    6.3860    6.9406   -0.1789 C   0  0  0  0  0
    7.6767    7.1812    0.1158 N   0  0  0  0  0
    8.5158    6.1526    0.2644 C   0  0  0  0  0
    8.1212    4.8840    0.1085 N   0  0  0  0  0
    9.8343    6.4115    0.6304 N   0  0  0  0  0
   10.7856    5.3093    0.4135 C   0  0  0  0  0
   11.2348    5.2745   -1.0571 C   0  0  0  0  0
   11.7938    6.5392   -1.4620 O   0  0  0  0  0
   10.8370    7.6022   -1.2883 C   0  0  0  0  0
   10.3694    7.7059    0.1748 C   0  0  0  0  0
    5.5052    8.0458   -0.3210 N   0  0  0  0  0
    5.6715    9.3283    0.2465 C   0  0  0  0  0
    5.0980   10.4475   -0.3733 C   0  0  0  0  0
    5.1899   11.7166    0.2108 C   0  0  0  0  0
    5.8348   11.8724    1.4353 C   0  0  0  0  0
    6.3846   10.7714    2.0814 C   0  0  0  0  0
    6.2942    9.5078    1.4913 C   0  0  0  0  0
    5.9382   13.4291    2.1593 Cl  0  0  0  0  0
    4.6781   -0.7782    1.3022 H   0  0  0  0  0
    3.3029   -1.8933    1.2869 H   0  0  0  0  0
    3.1530   -0.3006    2.0547 H   0  0  0  0  0
    3.6059   -0.7985   -0.9377 H   0  0  0  0  0
    1.0781    0.1543    0.5156 H   0  0  0  0  0
    1.3076   -1.4386   -0.2324 H   0  0  0  0  0
    1.2793    0.0224   -1.2355 H   0  0  0  0  0
    2.9565    1.8270    0.2903 H   0  0  0  0  0
    7.1904    2.5261   -0.1691 H   0  0  0  0  0
    3.7907    6.0710   -0.7453 H   0  0  0  0  0
    3.1230    3.7164   -0.9593 H   0  0  0  0  0
   10.3947    4.3370    0.7345 H   0  0  0  0  0
   11.6637    5.5061    1.0419 H   0  0  0  0  0
   12.0127    4.5155   -1.1874 H   0  0  0  0  0
   10.4069    5.0230   -1.7298 H   0  0  0  0  0
   11.3277    8.5343   -1.5860 H   0  0  0  0  0
    9.9958    7.4346   -1.9707 H   0  0  0  0  0
   11.2386    7.9408    0.8023 H   0  0  0  0  0
    9.6661    8.5360    0.3057 H   0  0  0  0  0
    5.1458    8.0728   -1.2686 H   0  0  0  0  0
    4.5785   10.3480   -1.3225 H   0  0  0  0  0
    4.7514   12.5750   -0.2907 H   0  0  0  0  0
    6.8768   10.8789    3.0439 H   0  0  0  0  0
    6.7123    8.6559    2.0235 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
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 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98760

>  <PubChem CID>
44329367

>  <Formula>
C22H24ClN5O2

>  <Molecular Weight>
425.917000

>  <IUPAC Name>
4-(4-chloroanilino)-2-morpholin-4-yl-N-propan-2-ylquinazoline-7-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NC(=O)C1=CC2=C(C=C1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)NC(=O)C1=CC2=C(C=C1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H24ClN5O2/c1-14(2)24-21(29)15-3-8-18-19(13-15)26-22(28-9-11-30-12-10-28)27-20(18)25-17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,25,26,27)

>  <InChI Key>
ARCOMIDVSXCMLF-UHFFFAOYSA-N

