
 CHEMBL3727401

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.4381    1.1710   -1.0334 C   0  0  0  0  0
    2.2324    1.6188    0.1964 C   0  0  0  0  0
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   -1.1753    2.4554    5.6664 F   0  0  0  0  0
    3.4262    0.8021    0.3289 N   0  0  0  0  0
    4.7452    1.3466    0.2814 C   0  0  0  0  0
    4.9276    2.6885    0.1336 N   0  0  0  0  0
    6.1652    3.2427    0.0682 C   0  0  0  0  0
    7.2962    2.4137    0.1136 C   0  0  0  0  0
    8.6908    2.9689   -0.0682 C   0  0  0  0  0
    8.6751    4.3776   -0.4638 N   0  0  0  0  0
    7.7195    5.2237    0.2352 C   0  0  0  0  0
    6.2970    4.7364   -0.0721 C   0  0  0  0  0
    9.4182    4.8834   -1.5185 C   0  0  0  0  0
    9.1965    6.0250   -1.9018 O   0  0  0  0  0
   10.4656    4.1052   -2.2747 C   0  0  0  0  0
   10.6800    4.4151   -3.6336 C   0  0  0  0  0
   11.6202    3.7098   -4.3893 C   0  0  0  0  0
   12.3761    2.6955   -3.8000 C   0  0  0  0  0
   12.2069    2.3996   -2.4468 C   0  0  0  0  0
   11.2689    3.1016   -1.6842 C   0  0  0  0  0
   13.5449    1.8024   -4.7554 Cl  0  0  0  0  0
    7.1057    1.0360    0.2911 C   0  0  0  0  0
    8.0683    0.2869    0.3434 O   0  0  0  0  0
    5.8326    0.5204    0.3813 N   0  0  0  0  0
    5.6654   -0.8280    0.5164 O   0  0  0  0  0
    5.6367   -1.1389    1.8958 C   0  0  0  0  0
   -1.4021    3.4427   -2.6436 Cl  0  0  0  0  0
    2.0550    1.3001   -1.9482 H   0  0  0  0  0
    0.5207    1.7857   -1.1325 H   0  0  0  0  0
    1.1445    0.1027   -0.9589 H   0  0  0  0  0
    2.5020    2.6837    0.0313 H   0  0  0  0  0
    1.5181    3.6266    1.9095 H   0  0  0  0  0
    0.1637    3.4847    3.9412 H   0  0  0  0  0
   -0.2888   -0.7659    3.3486 H   0  0  0  0  0
    1.0736   -0.6254    1.3136 H   0  0  0  0  0
    3.3088   -0.2145    0.4466 H   0  0  0  0  0
    9.2466    2.8392    0.8855 H   0  0  0  0  0
    9.1126    2.3417   -0.8700 H   0  0  0  0  0
    7.7865    6.3004   -0.0326 H   0  0  0  0  0
    7.9236    5.1488    1.3264 H   0  0  0  0  0
    5.9987    5.0040   -1.1085 H   0  0  0  0  0
    5.6118    5.2527    0.6346 H   0  0  0  0  0
   10.0990    5.1905   -4.1175 H   0  0  0  0  0
   11.7556    3.9493   -5.4361 H   0  0  0  0  0
   12.8038    1.6248   -1.9825 H   0  0  0  0  0
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    4.6252   -1.5040    2.1648 H   0  0  0  0  0
    5.8887   -0.2818    2.5641 H   0  0  0  0  0
    6.3791   -1.9377    2.0949 H   0  0  0  0  0
   -0.1531    3.1075   -3.1141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
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  6  7  1  0  0  0
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  7 43  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3727401

>  <PubChem CID>
127024271

>  <Formula>
C24H23Cl2F3N4O3

>  <Molecular Weight>
543.368000

>  <IUPAC Name>
6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H22ClF3N4O3.ClH/c1-14(15-3-7-17(8-4-15)24(26,27)28)29-23-30-20-11-12-31(13-19(20)22(34)32(23)35-2)21(33)16-5-9-18(25)10-6-16;/h3-10,14H,11-13H2,1-2H3,(H,29,30);1H/t14-;/m0./s1

>  <InChI Key>
GZYNJVMETMJIOC-UQKRIMTDSA-N

