
 CHEMBL3734010

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.1801   -1.9461   -0.8566 C   0  0  0  0  0
    2.4979   -0.4611   -0.6530 C   0  0  0  0  0
    1.2766    0.4383   -0.5517 C   0  0  0  0  0
    0.0645    0.0265    0.0194 C   0  0  0  0  0
   -1.0160    0.9106    0.1192 C   0  0  0  0  0
   -0.9053    2.2325   -0.3341 C   0  0  0  0  0
    0.3056    2.6515   -0.8973 C   0  0  0  0  0
    1.3776    1.7651   -1.0054 C   0  0  0  0  0
   -2.0518    3.2043   -0.2172 C   0  0  0  0  0
   -1.7372    4.2926    0.5397 F   0  0  0  0  0
   -2.4471    3.6925   -1.4259 F   0  0  0  0  0
   -3.1677    2.6669    0.3504 F   0  0  0  0  0
    3.2994   -0.3103    0.5435 N   0  0  0  0  0
    4.3155    0.5942    0.6974 C   0  0  0  0  0
    4.5497    1.5240   -0.1819 N   0  0  0  0  0
    5.5786    2.3988    0.0581 C   0  0  0  0  0
    6.4785    2.2601    1.0440 C   0  0  0  0  0
    7.6477    3.1590    1.2835 C   0  0  0  0  0
    7.6971    4.2727    0.3252 N   0  0  0  0  0
    6.3997    4.7501   -0.1573 C   0  0  0  0  0
    5.6396    3.6101   -0.8392 C   0  0  0  0  0
    8.8424    4.9608   -0.0767 C   0  0  0  0  0
    8.7959    5.9481   -0.8125 O   0  0  0  0  0
   10.1971    4.4621    0.2517 C   0  0  0  0  0
   10.6105    4.1120    1.5342 C   0  0  0  0  0
   11.8801    3.5776    1.7564 C   0  0  0  0  0
   12.7760    3.4426    0.6919 C   0  0  0  0  0
   12.4024    3.8704   -0.5861 C   0  0  0  0  0
   11.1182    4.3769   -0.8046 C   0  0  0  0  0
   14.0691    2.8634    0.9058 C   0  0  0  0  0
   15.1113    2.3813    1.0736 N   0  0  0  0  0
    9.8023    4.2713    2.5904 F   0  0  0  0  0
    6.2755    1.1570    2.0099 C   0  0  0  0  0
    7.1044    0.9374    2.8900 O   0  0  0  0  0
    5.0898    0.4863    1.8325 N   0  0  0  0  0
    4.7941   -0.5744    2.7157 O   0  0  0  0  0
    4.2087   -0.0345    3.9020 C   0  0  0  0  0
    3.1044   -2.5147   -1.0128 H   0  0  0  0  0
    1.5390   -2.0966   -1.7317 H   0  0  0  0  0
    1.6813   -2.3879    0.0132 H   0  0  0  0  0
    3.0767   -0.1595   -1.5365 H   0  0  0  0  0
   -0.0588   -0.9832    0.4024 H   0  0  0  0  0
   -1.9467    0.5605    0.5638 H   0  0  0  0  0
    0.4249    3.6755   -1.2480 H   0  0  0  0  0
    2.3126    2.1229   -1.4353 H   0  0  0  0  0
    3.2300   -1.0260    1.2562 H   0  0  0  0  0
    7.5708    3.6036    2.2818 H   0  0  0  0  0
    8.5647    2.5696    1.2145 H   0  0  0  0  0
    6.5067    5.5840   -0.8579 H   0  0  0  0  0
    5.8439    5.1272    0.7109 H   0  0  0  0  0
    6.1316    3.3322   -1.7791 H   0  0  0  0  0
    4.6277    3.9554   -1.0815 H   0  0  0  0  0
   12.1533    3.2690    2.7627 H   0  0  0  0  0
   13.0997    3.8051   -1.4205 H   0  0  0  0  0
   10.8315    4.7035   -1.8041 H   0  0  0  0  0
    4.9258   -0.1222    4.7227 H   0  0  0  0  0
    3.3201   -0.6237    4.1446 H   0  0  0  0  0
    3.9076    1.0142    3.7933 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 13  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 33  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 31  3  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 56  1  0  0  0
 37 57  1  0  0  0
 37 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3734010

>  <PubChem CID>
49787185

>  <Formula>
C25H21F4N5O3

>  <Molecular Weight>
515.469000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=C(C=C(C=C4)C#N)F)C(=O)N2OC

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=C(C=C(C=C4)C#N)F)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C25H21F4N5O3/c1-14(16-4-6-17(7-5-16)25(27,28)29)31-24-32-21-9-10-33(13-19(21)23(36)34(24)37-2)22(35)18-8-3-15(12-30)11-20(18)26/h3-8,11,14H,9-10,13H2,1-2H3,(H,31,32)/t14-/m0/s1

>  <InChI Key>
IUPZDWCKTBBVGT-AWEZNQCLSA-N

