
 CHEMBL3734026

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.4426   -0.0850    1.6902 C   0  0  0  0  0
    2.1987    0.9161    2.3727 O   0  0  0  0  0
    2.8972    1.6874    1.4177 N   0  0  0  0  0
    2.2266    2.7321    0.8305 C   0  0  0  0  0
    1.0488    3.0287    1.0160 O   0  0  0  0  0
    3.0481    3.4993   -0.1305 C   0  0  0  0  0
    4.3342    3.1408   -0.2908 C   0  0  0  0  0
    5.2029    3.8596   -1.3027 C   0  0  0  0  0
    4.3582    4.6780   -2.2837 C   0  0  0  0  0
    3.3518    5.4475   -1.5534 N   0  0  0  0  0
    2.3658    4.6280   -0.8399 C   0  0  0  0  0
    3.6551    6.7745   -1.2430 C   0  0  0  0  0
    4.7159    7.3049   -1.5714 O   0  0  0  0  0
    2.6897    7.6090   -0.4832 C   0  0  0  0  0
    1.3219    7.6228   -0.7830 C   0  0  0  0  0
    0.4550    8.4342   -0.0446 C   0  0  0  0  0
    0.9609    9.2566    0.9630 C   0  0  0  0  0
    2.3269    9.2787    1.2390 C   0  0  0  0  0
    3.1924    8.4566    0.5137 C   0  0  0  0  0
   -0.1076   10.2614    1.8620 Cl  0  0  0  0  0
    4.9557    2.1415    0.4184 N   0  0  0  0  0
    4.2484    1.4585    1.2711 C   0  0  0  0  0
    4.8060    0.4699    2.0401 N   0  0  0  0  0
    6.0011   -0.2483    1.6631 C   0  0  0  0  0
    5.6340   -1.4937    0.8877 C   0  0  0  0  0
    5.8813   -2.7669    1.4177 C   0  0  0  0  0
    5.5477   -3.9153    0.6934 C   0  0  0  0  0
    4.9545   -3.8131   -0.5729 C   0  0  0  0  0
    4.6980   -2.5392   -1.0991 C   0  0  0  0  0
    5.0423   -1.3937   -0.3803 C   0  0  0  0  0
    4.5937   -5.0407   -1.3722 C   0  0  0  0  0
    3.2523   -5.1452   -1.5844 F   0  0  0  0  0
    5.1686   -5.0463   -2.6069 F   0  0  0  0  0
    4.9701   -6.2082   -0.7802 F   0  0  0  0  0
    2.1125   -0.7956    1.1963 H   0  0  0  0  0
    0.7611    0.3578    0.9572 H   0  0  0  0  0
    0.8470   -0.6251    2.4308 H   0  0  0  0  0
    5.8930    4.5193   -0.7625 H   0  0  0  0  0
    5.8065    3.1391   -1.8669 H   0  0  0  0  0
    5.0011    5.3326   -2.8817 H   0  0  0  0  0
    3.8294    4.0182   -2.9832 H   0  0  0  0  0
    1.6672    4.2333   -1.5865 H   0  0  0  0  0
    1.8092    5.2215   -0.1147 H   0  0  0  0  0
    0.9237    7.0093   -1.5868 H   0  0  0  0  0
   -0.6097    8.4270   -0.2635 H   0  0  0  0  0
    2.7252    9.9338    2.0095 H   0  0  0  0  0
    4.2609    8.4813    0.7208 H   0  0  0  0  0
    4.1396   -0.0560    2.5940 H   0  0  0  0  0
    6.5391   -0.5224    2.5780 H   0  0  0  0  0
    6.6939    0.3652    1.0754 H   0  0  0  0  0
    6.3443   -2.8764    2.3968 H   0  0  0  0  0
    5.7608   -4.8933    1.1227 H   0  0  0  0  0
    4.2360   -2.4343   -2.0799 H   0  0  0  0  0
    4.8494   -0.4156   -0.8178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 46  1  0  0  0
 19 47  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 49  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3734026

>  <PubChem CID>
66686014

>  <Formula>
C23H20ClF3N4O3

>  <Molecular Weight>
492.883000

>  <IUPAC Name>
6-(4-chlorobenzoyl)-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1NCC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1NCC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H20ClF3N4O3/c1-34-31-21(33)18-13-30(20(32)15-4-8-17(24)9-5-15)11-10-19(18)29-22(31)28-12-14-2-6-16(7-3-14)23(25,26)27/h2-9H,10-13H2,1H3,(H,28,29)

>  <InChI Key>
LWTQRTAXQXHFLA-UHFFFAOYSA-N

