
 BDBM195750

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.6091    1.1496   -0.2919 C   0  0  0  0  0
    2.0348    1.5250   -0.6447 C   0  0  0  0  0
    2.8476    1.3296    0.5170 O   0  0  0  0  0
    4.1917    1.6199    0.1869 N   0  0  0  0  0
    4.5975    2.9322    0.2855 C   0  0  0  0  0
    3.8696    3.8914    0.5271 O   0  0  0  0  0
    6.0471    3.1264    0.0509 C   0  0  0  0  0
    6.7976    2.0282   -0.1333 C   0  0  0  0  0
    8.2775    2.1545   -0.3816 C   0  0  0  0  0
    8.6657    3.5597   -0.8306 C   0  0  0  0  0
    8.0227    4.5787    0.0019 N   0  0  0  0  0
    6.5572    4.5349    0.0716 C   0  0  0  0  0
    8.6656    5.6528    0.6114 C   0  0  0  0  0
    8.0819    6.5246    1.2496 O   0  0  0  0  0
   10.1374    5.7392    0.5484 C   0  0  0  0  0
   10.8614    5.5730    1.7304 C   0  0  0  0  0
   12.2574    5.6341    1.7023 C   0  0  0  0  0
   12.9411    5.8756    0.4999 C   0  0  0  0  0
   12.1921    6.0771   -0.6722 C   0  0  0  0  0
   10.7946    6.0194   -0.6509 C   0  0  0  0  0
   14.3954    5.9101    0.4794 C   0  0  0  0  0
   15.4049    5.4582    1.3035 C   0  0  0  0  0
   16.6311    5.7882    0.7835 N   0  0  0  0  0
   16.3273    6.4256   -0.3234 C   0  0  0  0  0
   14.9959    6.5340   -0.5846 O   0  0  0  0  0
    6.3256    0.7407   -0.1032 N   0  0  0  0  0
    5.0565    0.5489    0.0787 C   0  0  0  0  0
    4.4967   -0.7063    0.1570 N   0  0  0  0  0
    5.2021   -1.9290    0.5145 C   0  0  0  0  0
    6.3525   -2.2653   -0.4355 C   0  0  0  0  0
    5.5538   -1.9331    1.9931 C   0  0  0  0  0
    4.6662   -2.5125    2.9151 C   0  0  0  0  0
    4.9522   -2.5169    4.2837 C   0  0  0  0  0
    6.1299   -1.9325    4.7672 C   0  0  0  0  0
    7.0120   -1.3411    3.8527 C   0  0  0  0  0
    6.7252   -1.3395    2.4845 C   0  0  0  0  0
    6.4544   -1.9253    6.2403 C   0  0  0  0  0
    7.6299   -2.5557    6.5175 F   0  0  0  0  0
    6.5793   -0.6656    6.7424 F   0  0  0  0  0
    5.5131   -2.5413    7.0096 F   0  0  0  0  0
   -0.0542    1.2857   -1.1506 H   0  0  0  0  0
    0.2432    1.7634    0.5380 H   0  0  0  0  0
    0.5548    0.1060    0.0353 H   0  0  0  0  0
    2.0714    2.5727   -0.9615 H   0  0  0  0  0
    2.3941    0.8894   -1.4622 H   0  0  0  0  0
    8.8056    1.9035    0.5469 H   0  0  0  0  0
    8.5995    1.4373   -1.1457 H   0  0  0  0  0
    9.7536    3.6370   -0.8133 H   0  0  0  0  0
    8.3423    3.7387   -1.8638 H   0  0  0  0  0
    6.1768    5.0862   -0.7960 H   0  0  0  0  0
    6.2179    5.0477    0.9778 H   0  0  0  0  0
   10.3409    5.4009    2.6698 H   0  0  0  0  0
   12.8005    5.5048    2.6358 H   0  0  0  0  0
   12.6950    6.2763   -1.6169 H   0  0  0  0  0
   10.2294    6.1848   -1.5640 H   0  0  0  0  0
   15.3152    4.9120    2.2323 H   0  0  0  0  0
   16.9994    6.8690   -1.0445 H   0  0  0  0  0
    3.5649   -0.6585    0.5594 H   0  0  0  0  0
    4.4777   -2.7414    0.3613 H   0  0  0  0  0
    7.2022   -1.5828   -0.3548 H   0  0  0  0  0
    6.0122   -2.2439   -1.4768 H   0  0  0  0  0
    6.7356   -3.2708   -0.2272 H   0  0  0  0  0
    3.7389   -2.9693    2.5736 H   0  0  0  0  0
    4.2450   -2.9776    4.9723 H   0  0  0  0  0
    7.9288   -0.8695    4.2042 H   0  0  0  0  0
    7.4247   -0.8530    1.8073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 27  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 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
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 13 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
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 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
BDBM195750

>  <PubChem CID>
122197738

>  <Formula>
C28H26F3N5O4

>  <Molecular Weight>
553.542000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)C4=CN=CO4)N=C1NC(C)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CCON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)C4=CN=CO4)N=C1N[C@H](C)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H26F3N5O4/c1-3-40-36-26(38)22-15-35(25(37)20-6-4-19(5-7-20)24-14-32-16-39-24)13-12-23(22)34-27(36)33-17(2)18-8-10-21(11-9-18)28(29,30)31/h4-11,14,16-17H,3,12-13,15H2,1-2H3,(H,33,34)/t17-/m1/s1

>  <InChI Key>
ADBZYMOKGJVIQN-QGZVFWFLSA-N

