
 CHEMBL3356854

 56 58  0  0  0  0  0  0  0  0999 V2000
    9.6814    2.8089    4.0733 C   0  0  0  0  0
   10.0262    2.7673    2.5787 C   0  0  0  0  0
   11.3212    1.9808    2.3899 C   0  0  0  0  0
    8.8231    2.2018    1.7891 C   0  0  0  0  0
    8.9903    2.1393    0.2579 C   0  0  0  0  0
    9.5103    0.7504   -0.1665 C   0  0  0  0  0
   10.6299    0.3005    0.0060 O   0  0  0  0  0
    8.5573   -0.0425   -0.7186 O   0  0  0  0  0
    7.6850    2.3338   -0.4112 N   0  0  0  0  0
    6.9182    3.4603   -0.6134 C   0  0  0  0  0
    5.7931    3.3020   -1.0987 O   0  0  0  0  0
    7.4097    4.8360   -0.2314 C   0  0  0  0  0
    8.7360    5.0335   -0.1696 N   0  0  0  0  0
    9.1443    6.2128    0.2909 C   0  0  0  0  0
    8.2689    7.2133    0.7398 C   0  0  0  0  0
    8.8191    8.3849    1.3256 C   0  0  0  0  0
   10.1963    8.5777    1.3787 C   0  0  0  0  0
   11.0505    7.6107    0.8732 C   0  0  0  0  0
   10.5157    6.4345    0.3449 C   0  0  0  0  0
   10.8344   10.0186    2.0629 Cl  0  0  0  0  0
    6.8992    6.9322    0.5601 C   0  0  0  0  0
    6.4753    5.7467    0.0647 N   0  0  0  0  0
    5.7885    7.8690    0.8831 C   0  0  0  0  0
    5.7107    9.1715    0.3245 C   0  0  0  0  0
    4.6076    9.9977    0.5855 C   0  0  0  0  0
    3.5777    9.5629    1.4144 C   0  0  0  0  0
    3.6410    8.3007    1.9927 C   0  0  0  0  0
    4.7267    7.4556    1.7257 C   0  0  0  0  0
    4.8352    6.2353    2.3560 O   0  0  0  0  0
    3.6338    5.4676    2.3495 C   0  0  0  0  0
    6.7238    9.5653   -0.5212 O   0  0  0  0  0
    7.0144   10.9643   -0.5259 C   0  0  0  0  0
    8.7900    3.4207    4.2522 H   0  0  0  0  0
   10.5027    3.2427    4.6522 H   0  0  0  0  0
    9.4881    1.8040    4.4630 H   0  0  0  0  0
   10.2056    3.7986    2.2507 H   0  0  0  0  0
   11.1716    0.9145    2.5844 H   0  0  0  0  0
   12.0993    2.3372    3.0734 H   0  0  0  0  0
   11.7112    2.1070    1.3760 H   0  0  0  0  0
    7.9595    2.8348    2.0305 H   0  0  0  0  0
    8.5752    1.2042    2.1744 H   0  0  0  0  0
    9.6915    2.8809   -0.1264 H   0  0  0  0  0
    9.0308   -0.8816   -0.8959 H   0  0  0  0  0
    7.2208    1.4802   -0.7062 H   0  0  0  0  0
    8.1634    9.1500    1.7347 H   0  0  0  0  0
   12.1271    7.7511    0.8955 H   0  0  0  0  0
   11.1911    5.6681   -0.0308 H   0  0  0  0  0
    4.5154   10.9804    0.1344 H   0  0  0  0  0
    2.7259   10.2094    1.6110 H   0  0  0  0  0
    2.8416    7.9937    2.6584 H   0  0  0  0  0
    3.8995    4.4254    2.5529 H   0  0  0  0  0
    3.1249    5.5033    1.3788 H   0  0  0  0  0
    2.9633    5.7986    3.1512 H   0  0  0  0  0
    6.2870   11.5091   -1.1380 H   0  0  0  0  0
    7.9997   11.0985   -0.9824 H   0  0  0  0  0
    7.0594   11.3731    0.4880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
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 31 32  1  0  0  0
 32 54  1  0  0  0
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 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356854

>  <PubChem CID>
118721825

>  <Formula>
C23H24ClN3O5

>  <Molecular Weight>
457.911000

>  <IUPAC Name>
(2S)-2-[[6-chloro-4-(2,6-dimethoxyphenyl)quinazoline-2-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=NC2=C(C=C(C=C2)Cl)C(=N1)C3=C(C=CC=C3OC)OC

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=NC2=C(C=C(C=C2)Cl)C(=N1)C3=C(C=CC=C3OC)OC

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O5/c1-12(2)10-16(23(29)30)26-22(28)21-25-15-9-8-13(24)11-14(15)20(27-21)19-17(31-3)6-5-7-18(19)32-4/h5-9,11-12,16H,10H2,1-4H3,(H,26,28)(H,29,30)/t16-/m0/s1

>  <InChI Key>
QRMVAUUKTYTTEN-INIZCTEOSA-N

