
 CHEMBL3728107

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.6595    1.4405    1.4173 C   0  0  0  0  0
    2.2697    0.2205    0.7245 C   0  0  0  0  0
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    7.0583    5.1244   -0.0941 C   0  0  0  0  0
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    9.6380    8.5012   -1.0681 C   0  0  0  0  0
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   10.3299   10.6321   -4.1688 C   0  0  0  0  0
   10.5856   11.9765   -4.0622 N   0  0  0  0  0
   10.6560   12.1678   -2.7651 C   0  0  0  0  0
   10.4548   11.0586   -2.0027 O   0  0  0  0  0
    6.6832    0.8957    0.3850 C   0  0  0  0  0
    7.6511    0.2640    0.8043 O   0  0  0  0  0
    5.4365    0.3359    0.1512 N   0  0  0  0  0
    5.3425   -1.1236    0.2606 C   0  0  0  0  0
    6.0430   -1.8585   -0.8901 C   0  0  0  0  0
    6.0132   -3.3141   -0.6728 C   0  0  0  0  0
    6.0035   -4.5015   -0.4768 C   0  0  0  0  0
    2.4412    2.1047    1.8014 H   0  0  0  0  0
    1.0344    1.1374    2.2650 H   0  0  0  0  0
    1.0330    2.0251    0.7343 H   0  0  0  0  0
    2.8820   -0.3131    1.4610 H   0  0  0  0  0
    0.8323    0.2548   -1.6760 H   0  0  0  0  0
   -0.9186   -1.2779   -2.4067 H   0  0  0  0  0
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    1.2023   -1.9293    2.0365 H   0  0  0  0  0
    2.6088    1.3462   -0.9189 H   0  0  0  0  0
    8.5211    2.9744    1.2148 H   0  0  0  0  0
    8.9000    2.2946   -0.3794 H   0  0  0  0  0
    7.1357    6.1067   -0.5611 H   0  0  0  0  0
    7.0171    5.2765    0.9919 H   0  0  0  0  0
    5.6964    4.5887   -1.6788 H   0  0  0  0  0
    4.9164    4.9848   -0.1440 H   0  0  0  0  0
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   10.5583    7.7162   -4.2550 H   0  0  0  0  0
    9.4957    9.3471   -0.3976 H   0  0  0  0  0
    9.1647    7.0669    0.4693 H   0  0  0  0  0
   10.2146   10.1557   -5.1323 H   0  0  0  0  0
   10.8529   13.0896   -2.2362 H   0  0  0  0  0
    4.3006   -1.4498    0.2856 H   0  0  0  0  0
    5.7869   -1.4176    1.2201 H   0  0  0  0  0
    7.0848   -1.5332   -0.9853 H   0  0  0  0  0
    5.5520   -1.6119   -1.8388 H   0  0  0  0  0
    6.0060   -5.5506   -0.2962 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2 13  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 47  1  0  0  0
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  6  9  1  0  0  0
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  7 48  1  0  0  0
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 39 66  1  0  0  0
 40 41  3  0  0  0
 41 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728107

>  <PubChem CID>
122197728

>  <Formula>
C30H26F3N5O3

>  <Molecular Weight>
561.565000

>  <IUPAC Name>
3-but-3-ynyl-6-[4-(1,3-oxazol-5-yl)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C5=CN=CO5)C(=O)N2CCC#C

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C5=CN=CO5)C(=O)N2CCC#C

>  <InChI Std. ID>
InChI=1S/C30H26F3N5O3/c1-3-4-14-38-28(40)24-17-37(27(39)22-7-5-21(6-8-22)26-16-34-18-41-26)15-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33/h1,5-12,16,18-19H,4,13-15,17H2,2H3,(H,35,36)/t19-/m0/s1

>  <InChI Key>
JRWFUPTWOZWCKM-IBGZPJMESA-N

