
 BDBM195748

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.6134    1.3378   -0.3168 C   0  0  0  0  0
    2.0667    1.5941   -0.6649 C   0  0  0  0  0
    2.8579    1.3582    0.5042 O   0  0  0  0  0
    4.2072    1.6642    0.2087 N   0  0  0  0  0
    4.6118    2.9702    0.3798 C   0  0  0  0  0
    3.8802    3.9139    0.6725 O   0  0  0  0  0
    6.0616    3.1823    0.1554 C   0  0  0  0  0
    6.8125    2.0921   -0.0680 C   0  0  0  0  0
    8.2837    2.2231   -0.3342 C   0  0  0  0  0
    8.6499    3.6312   -0.7808 C   0  0  0  0  0
    8.0433    4.6412    0.0881 N   0  0  0  0  0
    6.5762    4.5902    0.2140 C   0  0  0  0  0
    8.7044    5.6977    0.7154 C   0  0  0  0  0
    8.1164    6.5570    1.3701 O   0  0  0  0  0
   10.1856    5.7858    0.6876 C   0  0  0  0  0
   10.8494    5.9027    1.9165 C   0  0  0  0  0
   12.2443    5.9715    1.9600 C   0  0  0  0  0
   12.9851    5.9254    0.7756 C   0  0  0  0  0
   12.3192    5.8535   -0.4578 C   0  0  0  0  0
   10.9212    5.8123   -0.5019 C   0  0  0  0  0
   14.4182    5.9513    0.8193 C   0  0  0  0  0
   15.5775    5.9607    0.8532 N   0  0  0  0  0
    6.3478    0.8057   -0.0783 N   0  0  0  0  0
    5.0768    0.5999    0.0757 C   0  0  0  0  0
    4.5398   -0.6649    0.0963 N   0  0  0  0  0
    5.2606   -1.8781    0.4678 C   0  0  0  0  0
    6.5535   -2.1079   -0.3182 C   0  0  0  0  0
    5.4088   -1.9555    1.9787 C   0  0  0  0  0
    4.4745   -2.6885    2.7282 C   0  0  0  0  0
    4.5642   -2.7543    4.1213 C   0  0  0  0  0
    5.5868   -2.0813    4.8022 C   0  0  0  0  0
    6.5166   -1.3409    4.0591 C   0  0  0  0  0
    6.4257   -1.2756    2.6656 C   0  0  0  0  0
    5.6945   -2.1385    6.3058 C   0  0  0  0  0
    6.8683   -2.6894    6.7233 F   0  0  0  0  0
    5.6345   -0.9060    6.8820 F   0  0  0  0  0
    4.7095   -2.8730    6.8953 F   0  0  0  0  0
   -0.0313    1.5117   -1.1830 H   0  0  0  0  0
    0.2916    1.9927    0.4997 H   0  0  0  0  0
    0.4739    0.3074    0.0265 H   0  0  0  0  0
    2.1836    2.6287   -1.0052 H   0  0  0  0  0
    2.3828    0.9158   -1.4654 H   0  0  0  0  0
    8.8295    1.9672    0.5822 H   0  0  0  0  0
    8.5959    1.5155   -1.1116 H   0  0  0  0  0
    9.7352    3.6940   -0.8053 H   0  0  0  0  0
    8.2853    3.8236   -1.7979 H   0  0  0  0  0
    6.1610    5.1795   -0.6114 H   0  0  0  0  0
    6.2725    5.0598    1.1563 H   0  0  0  0  0
   10.2763    5.9430    2.8414 H   0  0  0  0  0
   12.7445    6.0588    2.9233 H   0  0  0  0  0
   12.8858    5.8310   -1.3864 H   0  0  0  0  0
   10.4172    5.7892   -1.4645 H   0  0  0  0  0
    3.5929   -0.6487    0.4661 H   0  0  0  0  0
    4.6078   -2.7084    0.1667 H   0  0  0  0  0
    7.3669   -1.4347   -0.0334 H   0  0  0  0  0
    6.3834   -1.9874   -1.3935 H   0  0  0  0  0
    6.9248   -3.1251   -0.1474 H   0  0  0  0  0
    3.6627   -3.2161    2.2309 H   0  0  0  0  0
    3.8243   -3.3322    4.6735 H   0  0  0  0  0
    7.3158   -0.8011    4.5662 H   0  0  0  0  0
    7.1523   -0.6732    2.1234 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  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 24  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 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
BDBM195748

>  <PubChem CID>
122197736

>  <Formula>
C26H24F3N5O3

>  <Molecular Weight>
511.505000

>  <IUPAC Name>
4-[3-ethoxy-4-oxo-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C26H24F3N5O3/c1-3-37-34-24(36)21-15-33(23(35)19-6-4-17(14-30)5-7-19)13-12-22(21)32-25(34)31-16(2)18-8-10-20(11-9-18)26(27,28)29/h4-11,16H,3,12-13,15H2,1-2H3,(H,31,32)/t16-/m1/s1

>  <InChI Key>
PKZJUTACMITOGZ-MRXNPFEDSA-N

