
 SCHEMBL447186

 64 66  0  0  0  0  0  0  0  0999 V2000
    7.1815   -1.9063    4.2740 C   0  0  0  0  0
    6.5814   -1.1881    3.1465 C   0  0  0  0  0
    6.0560   -0.6833    2.1873 C   0  0  0  0  0
    5.3912   -0.1131    1.0090 C   0  0  0  0  0
    5.6816    1.3198    0.7987 N   0  0  0  0  0
    4.6509    2.2672    0.7835 C   0  0  0  0  0
    3.5030    1.9340    1.0343 O   0  0  0  0  0
    4.9368    3.6200    0.4673 C   0  0  0  0  0
    6.2663    3.9419    0.1755 C   0  0  0  0  0
    6.6950    5.2714   -0.3092 C   0  0  0  0  0
    5.5375    6.1029   -0.8112 C   0  0  0  0  0
    4.4820    6.0448    0.2050 N   0  0  0  0  0
    3.8661    4.7084    0.3796 C   0  0  0  0  0
    4.1427    7.0773    1.0775 C   0  0  0  0  0
    3.3252    6.8448    1.9596 O   0  0  0  0  0
    4.7340    8.4681    1.0920 C   0  0  0  0  0
    4.7935    9.1503    2.3325 C   0  0  0  0  0
    5.2803   10.4524    2.4151 C   0  0  0  0  0
    5.7360   11.1048    1.2751 C   0  0  0  0  0
    5.7060   10.4494    0.0412 C   0  0  0  0  0
    5.1759    9.1572   -0.0554 C   0  0  0  0  0
    6.1789   12.4688    1.3774 C   0  0  0  0  0
    6.5253   13.5659    1.4861 N   0  0  0  0  0
    7.2180    3.0114    0.2543 N   0  0  0  0  0
    6.9781    1.7317    0.5599 C   0  0  0  0  0
    8.1000    0.8481    0.6464 N   0  0  0  0  0
    9.4732    1.2603    0.3437 C   0  0  0  0  0
    9.9957    2.4005    1.2416 C   0  0  0  0  0
   10.4129    0.0584    0.4640 C   0  0  0  0  0
   11.2110   -0.3402   -0.6211 C   0  0  0  0  0
   12.0149   -1.4879   -0.5264 C   0  0  0  0  0
   12.0501   -2.2398    0.6735 C   0  0  0  0  0
   11.2752   -1.8130    1.7519 C   0  0  0  0  0
   10.4769   -0.6931    1.6567 C   0  0  0  0  0
   12.8885   -3.4918    0.8453 C   0  0  0  0  0
   13.7928   -3.3202    1.8829 F   0  0  0  0  0
   12.0703   -4.5697    1.1460 F   0  0  0  0  0
   13.5952   -3.7955   -0.2964 F   0  0  0  0  0
   -1.3067   -0.9037    0.1733 Cl  0  0  0  0  0
    8.2668   -1.7091    4.1895 H   0  0  0  0  0
    6.9345   -2.9890    4.2726 H   0  0  0  0  0
    7.1510   -1.3535    5.2350 H   0  0  0  0  0
    4.3236   -0.4286    0.9390 H   0  0  0  0  0
    5.6913   -0.7679    0.1616 H   0  0  0  0  0
    7.2399    5.7863    0.5111 H   0  0  0  0  0
    7.4084    5.1192   -1.1503 H   0  0  0  0  0
    6.0554    7.0300   -1.0586 H   0  0  0  0  0
    5.1331    5.7083   -1.7728 H   0  0  0  0  0
    3.2178    4.4747   -0.4920 H   0  0  0  0  0
    3.2130    4.6612    1.2770 H   0  0  0  0  0
    4.4578    8.6822    3.2488 H   0  0  0  0  0
    5.2911   10.9584    3.3719 H   0  0  0  0  0
    6.0588   10.9492   -0.8529 H   0  0  0  0  0
    5.0708    8.7437   -1.0356 H   0  0  0  0  0
    7.9853   -0.0537    1.0907 H   0  0  0  0  0
    9.4806    1.6739   -0.6795 H   0  0  0  0  0
   10.1604    2.1155    2.2940 H   0  0  0  0  0
    9.3288    3.2798    1.2539 H   0  0  0  0  0
   10.9811    2.7206    0.8319 H   0  0  0  0  0
   11.2117    0.2275   -1.5435 H   0  0  0  0  0
   12.5898   -1.7779   -1.3959 H   0  0  0  0  0
   11.2618   -2.3507    2.6846 H   0  0  0  0  0
    9.9030   -0.4542    2.5314 H   0  0  0  0  0
   -0.4880   -1.6987   -0.5949 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 49  1  0  0  0
 13 50  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 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  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 55  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL447186

>  <PubChem CID>
66688629

>  <Formula>
C28H25ClF3N5O2

>  <Molecular Weight>
555.986000

>  <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;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C28H24F3N5O2.ClH/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);1H/t18-;/m0./s1

>  <InChI Key>
DOVJEPMJHHJJPQ-FERBBOLQSA-N

