
 CHEMBL120432

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.5113   -2.4392    1.4427 C   0  0  0  0  0
    4.0331   -1.3056    0.5735 C   0  0  0  0  0
    4.7139   -0.0721    0.6555 C   0  0  0  0  0
    4.3703    1.0481   -0.1082 C   0  0  0  0  0
    3.3190    0.8531   -1.0213 C   0  0  0  0  0
    2.5900   -0.3525   -1.1136 C   0  0  0  0  0
    2.9163   -1.4311   -0.2713 C   0  0  0  0  0
    2.1271   -2.7146   -0.3165 C   0  0  0  0  0
    1.4439   -0.4232   -2.0887 C   0  0  0  0  0
    5.0786    2.3795   -0.0300 C   0  0  0  0  0
    6.3645    2.5646    0.3765 C   0  0  0  0  0
    7.0906    3.8237    0.0520 C   0  0  0  0  0
    8.4857    3.9364    0.1230 C   0  0  0  0  0
    9.1426    5.1069   -0.2931 C   0  0  0  0  0
    8.4048    6.2097   -0.7220 C   0  0  0  0  0
    7.0130    6.1161   -0.7865 C   0  0  0  0  0
    6.3791    4.9194   -0.4323 C   0  0  0  0  0
    5.0077    4.8004   -0.6002 N   0  0  0  0  0
    4.3138    3.6397   -0.4141 C   0  0  0  0  0
    3.0924    3.6720   -0.5535 O   0  0  0  0  0
    9.1430    7.6773   -1.2497 Cl  0  0  0  0  0
   10.6167    5.1265   -0.2520 C   0  0  0  0  0
   11.1764    5.8737    0.5496 O   0  0  0  0  0
   11.3585    4.2623   -1.0234 N   0  0  0  0  0
   10.9427    3.3713   -2.0238 C   0  0  0  0  0
    9.6698    3.3620   -2.4423 N   0  0  0  0  0
    9.3373    2.4371   -3.3540 C   0  0  0  0  0
   10.1673    1.5383   -3.8943 N   0  0  0  0  0
   11.4393    1.5975   -3.4686 C   0  0  0  0  0
   11.8870    2.5035   -2.5334 C   0  0  0  0  0
    7.1394    1.5613    0.9440 O   0  0  0  0  0
    7.5711    1.8619    2.2885 C   0  0  0  0  0
    6.6929    1.1893    3.3382 C   0  0  0  0  0
    7.1623    1.5693    4.7329 C   0  0  0  0  0
    6.8250    2.9949    5.2299 C   0  0  0  0  0
    6.4600    2.3000    6.5507 C   0  0  0  0  0
    6.2405    1.0578    5.7793 N   0  0  0  0  0
    4.5034   -3.3851    0.8913 H   0  0  0  0  0
    3.8783   -2.5264    2.3309 H   0  0  0  0  0
    5.5451   -2.2806    1.7705 H   0  0  0  0  0
    5.5422   -0.0258    1.3457 H   0  0  0  0  0
    3.0316    1.6574   -1.6966 H   0  0  0  0  0
    2.1108   -3.2088    0.6604 H   0  0  0  0  0
    2.5612   -3.3963   -1.0540 H   0  0  0  0  0
    1.0780   -2.5355   -0.5704 H   0  0  0  0  0
    0.4917   -0.3619   -1.5524 H   0  0  0  0  0
    1.4815   -1.3533   -2.6646 H   0  0  0  0  0
    1.4793    0.3986   -2.8117 H   0  0  0  0  0
    9.0912    3.0880    0.4335 H   0  0  0  0  0
    6.4327    6.9588   -1.1534 H   0  0  0  0  0
    4.4489    5.5875   -0.9035 H   0  0  0  0  0
   12.3467    4.3104   -0.8174 H   0  0  0  0  0
    8.3016    2.4118   -3.6743 H   0  0  0  0  0
   12.1094    0.8639   -3.9077 H   0  0  0  0  0
   12.9185    2.5006   -2.2097 H   0  0  0  0  0
    7.6230    2.9398    2.4826 H   0  0  0  0  0
    8.5953    1.4800    2.3788 H   0  0  0  0  0
    6.7462    0.1015    3.2099 H   0  0  0  0  0
    5.6453    1.4747    3.1829 H   0  0  0  0  0
    8.2073    1.2850    4.9197 H   0  0  0  0  0
    5.9749    3.4709    4.7272 H   0  0  0  0  0
    7.6596    3.6990    5.2731 H   0  0  0  0  0
    7.2872    2.2341    7.2668 H   0  0  0  0  0
    5.5731    2.6866    7.0596 H   0  0  0  0  0
    6.5458    0.2057    6.2468 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
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 14 22  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
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 17 18  1  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
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 30 55  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 37  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL120432

>  <PubChem CID>
10649568

>  <Formula>
C28H28ClN5O3

>  <Molecular Weight>
518.014000

>  <IUPAC Name>
4-[2-[(2S)-azetidin-2-yl]ethoxy]-7-chloro-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=NC=C4)OCCC5CCN5

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=NC=C4)OCC[C@@H]5CCN5

>  <InChI Std. ID>
InChI=1S/C28H28ClN5O3/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-6-19-4-8-31-19)21-12-20(22(29)13-23(21)33-28(25)36)27(35)34-24-5-7-30-14-32-24/h5,7,10-14,19,31H,4,6,8-9H2,1-3H3,(H,33,36)(H,30,32,34,35)/t19-/m0/s1

>  <InChI Key>
XESORVDKNANWAB-IBGZPJMESA-N

