
 CHEMBL3986697

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.5290   -0.8119    0.2781 C   0  0  0  0  0
    2.6690   -0.4751    1.1327 N   0  0  0  0  0
    2.3342   -0.5997    2.5522 C   0  0  0  0  0
    3.2247    0.8242    0.8129 N   0  0  0  0  0
    2.4792    1.9890    0.9900 C   0  0  0  0  0
    1.3124    2.0444    1.3763 O   0  0  0  0  0
    3.2020    3.2413    0.6754 C   0  0  0  0  0
    4.4530    3.1464    0.2052 C   0  0  0  0  0
    5.2051    4.3935   -0.1914 C   0  0  0  0  0
    4.2609    5.5772   -0.4183 C   0  0  0  0  0
    3.3166    5.6948    0.6940 N   0  0  0  0  0
    2.4668    4.5222    0.9320 C   0  0  0  0  0
    2.9817    6.8744    1.3504 C   0  0  0  0  0
    2.0944    6.9082    2.2085 O   0  0  0  0  0
    3.7404    8.1585    1.0061 C   0  0  0  0  0
    3.2173    8.7971   -0.1523 O   0  0  0  0  0
    2.1007    9.5740    0.0080 C   0  0  0  0  0
    1.2874    9.6883   -1.1242 C   0  0  0  0  0
    0.1362   10.4824   -1.0995 C   0  0  0  0  0
   -0.1956   11.1792    0.0588 C   0  0  0  0  0
    0.6134   11.0852    1.1875 C   0  0  0  0  0
    1.7619   10.2848    1.1617 C   0  0  0  0  0
   -1.6011   12.1704    0.0935 Cl  0  0  0  0  0
    5.1430    1.9733    0.0562 N   0  0  0  0  0
    4.5509    0.8536    0.3651 C   0  0  0  0  0
    5.2003   -0.3718    0.3029 N   0  0  0  0  0
    6.5708   -0.5290    0.4541 N   0  0  0  0  0
    7.1719    0.0401    1.6655 C   0  0  0  0  0
    7.2536   -1.5843   -0.1955 C   0  0  0  0  0
    8.5051   -2.0637    0.2269 C   0  0  0  0  0
    9.1552   -3.1168   -0.4315 C   0  0  0  0  0
    8.5777   -3.7235   -1.5507 C   0  0  0  0  0
    7.3384   -3.2501   -1.9965 C   0  0  0  0  0
    6.6932   -2.1993   -1.3289 C   0  0  0  0  0
    9.2667   -4.8562   -2.2698 C   0  0  0  0  0
    8.5221   -5.9969   -2.2801 F   0  0  0  0  0
    9.5264   -4.5676   -3.5751 F   0  0  0  0  0
   10.4654   -5.2017   -1.7203 F   0  0  0  0  0
    0.6473   -0.1926    0.4713 H   0  0  0  0  0
    1.2430   -1.8587    0.4297 H   0  0  0  0  0
    1.7978   -0.7082   -0.7790 H   0  0  0  0  0
    2.0747   -1.6380    2.7867 H   0  0  0  0  0
    1.4943    0.0332    2.8555 H   0  0  0  0  0
    3.2006   -0.3436    3.1723 H   0  0  0  0  0
    5.9195    4.6351    0.6059 H   0  0  0  0  0
    5.7809    4.2175   -1.1074 H   0  0  0  0  0
    4.8475    6.4839   -0.5672 H   0  0  0  0  0
    3.6695    5.4311   -1.3309 H   0  0  0  0  0
    1.6048    4.6077    0.2601 H   0  0  0  0  0
    2.0998    4.5416    1.9643 H   0  0  0  0  0
    4.7941    7.9307    0.8233 H   0  0  0  0  0
    3.7733    8.8056    1.8876 H   0  0  0  0  0
    1.5457    9.1502   -2.0328 H   0  0  0  0  0
   -0.4907   10.5544   -1.9838 H   0  0  0  0  0
    0.3631   11.6350    2.0912 H   0  0  0  0  0
    2.3714   10.2608    2.0577 H   0  0  0  0  0
    4.6254   -1.1156    0.6999 H   0  0  0  0  0
    6.5738    0.8610    2.0748 H   0  0  0  0  0
    8.1616    0.4574    1.4495 H   0  0  0  0  0
    7.2535   -0.7171    2.4532 H   0  0  0  0  0
    9.0100   -1.6359    1.0880 H   0  0  0  0  0
   10.1211   -3.4556   -0.0586 H   0  0  0  0  0
    6.8667   -3.6916   -2.8730 H   0  0  0  0  0
    5.7410   -1.8467   -1.7199 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3986697

>  <PubChem CID>
122197729

>  <Formula>
C25H26ClF3N6O3

>  <Molecular Weight>
550.967000

>  <IUPAC Name>
6-[2-(4-chlorophenoxy)acetyl]-3-(dimethylamino)-2-[2-methyl-2-[4-(trifluoromethyl)phenyl]hydrazinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)N1C(=O)C2=C(CCN(C2)C(=O)COC3=CC=C(C=C3)Cl)N=C1NN(C)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CN(C)N1C(=O)C2=C(CCN(C2)C(=O)COC3=CC=C(C=C3)Cl)N=C1NN(C)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H26ClF3N6O3/c1-32(2)35-23(37)20-14-34(22(36)15-38-19-10-6-17(26)7-11-19)13-12-21(20)30-24(35)31-33(3)18-8-4-16(5-9-18)25(27,28)29/h4-11H,12-15H2,1-3H3,(H,30,31)

>  <InChI Key>
CSKXVZBPMMLINC-UHFFFAOYSA-N

