
 CHEMBL3728414

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.9714    0.5899   -1.8794 C   0  0  0  0  0
    2.7278    0.8087   -0.3771 C   0  0  0  0  0
    1.5437   -0.0412    0.0772 C   0  0  0  0  0
    0.3944    0.5595    0.6111 C   0  0  0  0  0
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   -0.6171   -1.6218    0.9815 C   0  0  0  0  0
    0.5266   -2.2238    0.4363 C   0  0  0  0  0
    1.5940   -1.4431   -0.0133 C   0  0  0  0  0
   -1.7418   -2.4921    1.4867 C   0  0  0  0  0
   -2.2273   -3.2723    0.4534 F   0  0  0  0  0
   -1.2605   -3.3182    2.4868 F   0  0  0  0  0
   -2.7850   -1.7426    2.0029 F   0  0  0  0  0
    3.9237    0.4232    0.3706 N   0  0  0  0  0
    5.1977    1.0490    0.1925 C   0  0  0  0  0
    5.2580    2.3465   -0.2096 N   0  0  0  0  0
    6.4384    3.0074   -0.3152 C   0  0  0  0  0
    7.6450    2.3281   -0.0781 C   0  0  0  0  0
    8.9849    3.0374   -0.2036 C   0  0  0  0  0
    8.8218    4.4289   -0.6396 N   0  0  0  0  0
    7.7199    5.1274   -0.0075 C   0  0  0  0  0
    6.4276    4.4947   -0.5495 C   0  0  0  0  0
    9.7203    4.9938   -1.5359 C   0  0  0  0  0
   10.6394    4.2964   -1.9454 O   0  0  0  0  0
    9.7051    6.4343   -2.0218 C   0  0  0  0  0
   10.9421    7.0309   -2.3846 C   0  0  0  0  0
   10.9985    8.3551   -2.8282 C   0  0  0  0  0
    9.8354    9.1160   -2.9289 C   0  0  0  0  0
    8.6056    8.5466   -2.6006 C   0  0  0  0  0
    8.5337    7.2183   -2.1690 C   0  0  0  0  0
    9.9133   10.4738   -3.4010 C   0  0  0  0  0
   10.0037   11.5617   -3.7849 N   0  0  0  0  0
   12.1069    6.3382   -2.2909 F   0  0  0  0  0
    7.5850    0.9952    0.3364 C   0  0  0  0  0
    8.6211    0.4038    0.5915 O   0  0  0  0  0
    6.3557    0.3664    0.4907 N   0  0  0  0  0
    6.2572   -0.9683    0.9678 N   0  0  0  0  0
    6.7186   -1.0662    2.3615 C   0  0  0  0  0
    6.9183   -1.9404    0.0761 C   0  0  0  0  0
   -0.9315    3.9194    0.9335 Cl  0  0  0  0  0
    3.8052    1.2273   -2.2369 H   0  0  0  0  0
    2.0649    0.8368   -2.4730 H   0  0  0  0  0
    3.2477   -0.4682   -2.0745 H   0  0  0  0  0
    2.4992    1.8873   -0.2106 H   0  0  0  0  0
    0.3395    1.6286    0.6886 H   0  0  0  0  0
   -1.5527    0.2723    1.4714 H   0  0  0  0  0
    0.5952   -3.3019    0.3691 H   0  0  0  0  0
    2.4693   -1.9314   -0.4186 H   0  0  0  0  0
    3.8601   -0.3714    1.0227 H   0  0  0  0  0
    9.4346    3.0383    0.8139 H   0  0  0  0  0
    9.6670    2.4624   -0.8670 H   0  0  0  0  0
    7.7252    6.2159   -0.0850 H   0  0  0  0  0
    7.7859    4.9758    1.0942 H   0  0  0  0  0
    6.2879    4.6892   -1.6340 H   0  0  0  0  0
    5.5807    4.9416    0.0113 H   0  0  0  0  0
   11.9556    8.7889   -3.0951 H   0  0  0  0  0
    7.6949    9.1255   -2.6925 H   0  0  0  0  0
    7.5509    6.8244   -1.9909 H   0  0  0  0  0
    6.5644   -0.1033    2.8973 H   0  0  0  0  0
    7.7924   -1.3450    2.4300 H   0  0  0  0  0
    6.1146   -1.8340    2.8878 H   0  0  0  0  0
    6.4744   -1.8928   -0.9395 H   0  0  0  0  0
    6.7883   -2.9701    0.4709 H   0  0  0  0  0
    8.0108   -1.7707   -0.0105 H   0  0  0  0  0
   -1.8065    2.9091    1.2700 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 13  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8 47  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 48  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 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 21 54  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 55  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  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 38  1  0  0  0
 36 37  1  0  0  0
 37 58  1  0  0  0
 37 59  1  0  0  0
 37 60  1  0  0  0
 38 61  1  0  0  0
 38 62  1  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728414

>  <PubChem CID>
49821560

>  <Formula>
C26H25ClF4N6O2

>  <Molecular Weight>
564.970000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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)N2N(C)C.Cl

>  <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)N2N(C)C.Cl

>  <InChI Std. ID>
InChI=1S/C26H24F4N6O2.ClH/c1-15(17-5-7-18(8-6-17)26(28,29)30)32-25-33-22-10-11-35(14-20(22)24(38)36(25)34(2)3)23(37)19-9-4-16(13-31)12-21(19)27;/h4-9,12,15H,10-11,14H2,1-3H3,(H,32,33);1H/t15-;/m0./s1

>  <InChI Key>
NDWLWQHPBFHMPF-RSAXXLAASA-N

