
 SCHEMBL435858

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.1281   -2.2637    3.4654 C   0  0  0  0  0
    5.6899   -1.5208    2.2822 C   0  0  0  0  0
    5.3802   -0.9152    1.2943 C   0  0  0  0  0
    5.1150   -0.1870    0.0389 C   0  0  0  0  0
    5.6314    1.1773    0.0846 N   0  0  0  0  0
    4.6954    2.1935    0.0711 C   0  0  0  0  0
    3.4758    2.0250    0.0549 O   0  0  0  0  0
    5.2272    3.5675    0.0591 C   0  0  0  0  0
    6.5523    3.7196   -0.0225 C   0  0  0  0  0
    7.1464    5.1034   -0.0965 C   0  0  0  0  0
    6.1113    6.1443   -0.5299 C   0  0  0  0  0
    4.8581    5.9947    0.2141 N   0  0  0  0  0
    4.2285    4.6718    0.1489 C   0  0  0  0  0
    4.3038    7.1246    0.8191 C   0  0  0  0  0
    4.8776    8.2140    0.8407 O   0  0  0  0  0
    2.9971    7.0478    1.5282 C   0  0  0  0  0
    2.8998    7.6731    2.7803 C   0  0  0  0  0
    1.7056    7.6259    3.5055 C   0  0  0  0  0
    0.5967    6.9527    2.9845 C   0  0  0  0  0
    0.6771    6.3645    1.7175 C   0  0  0  0  0
    1.8641    6.4357    0.9799 C   0  0  0  0  0
   -0.6197    6.8703    3.7416 C   0  0  0  0  0
   -1.6007    6.7963    4.3537 N   0  0  0  0  0
    7.4399    2.6826   -0.0212 N   0  0  0  0  0
    6.9928    1.4615    0.0625 C   0  0  0  0  0
    7.8982    0.4325    0.1535 N   0  0  0  0  0
    9.2489    0.6210    0.6748 C   0  0  0  0  0
    9.2157    1.1472    2.1164 C   0  0  0  0  0
    9.9677   -0.7195    0.5610 C   0  0  0  0  0
   10.7595   -0.9831   -0.5667 C   0  0  0  0  0
   11.3980   -2.2173   -0.7218 C   0  0  0  0  0
   11.2506   -3.2231    0.2426 C   0  0  0  0  0
   10.4486   -2.9700    1.3636 C   0  0  0  0  0
    9.8109   -1.7367    1.5176 C   0  0  0  0  0
   11.9275   -4.5629    0.0913 C   0  0  0  0  0
   12.7822   -4.8325    1.1170 F   0  0  0  0  0
   11.0374   -5.5939    0.0678 F   0  0  0  0  0
   12.6633   -4.6793   -1.0488 F   0  0  0  0  0
    6.6103   -1.5950    4.1859 H   0  0  0  0  0
    6.8544   -3.0352    3.1866 H   0  0  0  0  0
    5.2850   -2.7523    3.9593 H   0  0  0  0  0
    4.0409   -0.2048   -0.1715 H   0  0  0  0  0
    5.6055   -0.7029   -0.7949 H   0  0  0  0  0
    7.5459    5.3637    0.8914 H   0  0  0  0  0
    7.9832    5.1211   -0.8049 H   0  0  0  0  0
    6.5346    7.1466   -0.4084 H   0  0  0  0  0
    5.8697    6.0259   -1.5937 H   0  0  0  0  0
    3.5916    4.6645   -0.7429 H   0  0  0  0  0
    3.6128    4.5185    1.0387 H   0  0  0  0  0
    3.7594    8.2010    3.1920 H   0  0  0  0  0
    1.6513    8.1157    4.4771 H   0  0  0  0  0
   -0.1844    5.8495    1.2935 H   0  0  0  0  0
    1.8865    6.0100   -0.0188 H   0  0  0  0  0
    7.5347   -0.4787    0.3934 H   0  0  0  0  0
    9.7831    1.3559    0.0594 H   0  0  0  0  0
    8.5758    0.5387    2.7653 H   0  0  0  0  0
    8.8213    2.1675    2.1592 H   0  0  0  0  0
   10.2215    1.1686    2.5494 H   0  0  0  0  0
   10.8773   -0.2255   -1.3402 H   0  0  0  0  0
   12.0082   -2.3899   -1.6075 H   0  0  0  0  0
   10.3132   -3.7397    2.1228 H   0  0  0  0  0
    9.1845   -1.5874    2.3939 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  3  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL435858

>  <PubChem CID>
66685760

>  <Formula>
C28H24F3N5O2

>  <Molecular Weight>
519.528000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC#CCN1C(=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>
CC#CCN1C(=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/C28H24F3N5O2/c1-3-4-14-36-26(38)23-17-35(25(37)21-7-5-19(16-32)6-8-21)15-13-24(23)34-27(36)33-18(2)20-9-11-22(12-10-20)28(29,30)31/h5-12,18H,13-15,17H2,1-2H3,(H,33,34)/t18-/m0/s1

>  <InChI Key>
BVHLHXNYDYAUQE-SFHVURJKSA-N

