
 CHEMBL3916965

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.8794    1.0264    4.1624 C   0  0  0  0  0
    3.8701    0.7960    3.0592 C   0  0  0  0  0
    5.1560    0.3112    3.3298 C   0  0  0  0  0
    6.0720    0.1033    2.2919 C   0  0  0  0  0
    5.6909    0.3265    0.9666 C   0  0  0  0  0
    4.4232    0.8612    0.6998 C   0  0  0  0  0
    3.5202    1.0965    1.7383 C   0  0  0  0  0
    6.5913    0.1104   -0.1956 C   0  0  0  0  0
    6.6648    1.0360   -1.0055 O   0  0  0  0  0
    7.2537   -1.1086   -0.3963 N   0  0  0  0  0
    7.4272   -2.1597    0.6055 C   0  0  0  0  0
    7.4197   -3.5704    0.0238 C   0  0  0  0  0
    8.0489   -3.6791   -1.3338 C   0  0  0  0  0
    8.3546   -2.5827   -2.0340 C   0  0  0  0  0
    8.1260   -1.1762   -1.5779 C   0  0  0  0  0
    8.8525   -2.7792   -3.4123 C   0  0  0  0  0
    9.1376   -1.8026   -4.1028 O   0  0  0  0  0
    8.9170   -4.0900   -3.8608 N   0  0  0  0  0
    8.6314   -5.1463   -3.0070 C   0  0  0  0  0
    8.2242   -4.9566   -1.7820 N   0  0  0  0  0
    8.7330   -6.4734   -3.3731 N   0  0  0  0  0
    9.7856   -7.0348   -4.0879 N   0  0  0  0  0
   11.1260   -6.8686   -3.5078 C   0  0  0  0  0
    9.5422   -8.2053   -4.8532 C   0  0  0  0  0
   10.5483   -9.1065   -5.2353 C   0  0  0  0  0
   10.2574  -10.2665   -5.9692 C   0  0  0  0  0
    8.9456  -10.5587   -6.3576 C   0  0  0  0  0
    7.9346   -9.6573   -6.0107 C   0  0  0  0  0
    8.2331   -8.5023   -5.2778 C   0  0  0  0  0
    8.6126  -11.8094   -7.1322 C   0  0  0  0  0
    7.7214  -12.6049   -6.4773 F   0  0  0  0  0
    8.0533  -11.5409   -8.3443 F   0  0  0  0  0
    9.6950  -12.5970   -7.3872 F   0  0  0  0  0
    9.0712   -4.2787   -5.3071 C   0  0  0  0  0
    7.7020   -4.3105   -5.9962 C   0  0  0  0  0
    7.8055   -4.7148   -7.4046 C   0  0  0  0  0
    7.8696   -5.0630   -8.5538 C   0  0  0  0  0
    3.2505    0.6487    5.1206 H   0  0  0  0  0
    1.9422    0.5043    3.9419 H   0  0  0  0  0
    2.6772    2.0965    4.2717 H   0  0  0  0  0
    5.4564    0.0982    4.3537 H   0  0  0  0  0
    7.0767   -0.2285    2.5345 H   0  0  0  0  0
    4.1402    1.1051   -0.3228 H   0  0  0  0  0
    2.5431    1.5167    1.5089 H   0  0  0  0  0
    6.6429   -2.1225    1.3614 H   0  0  0  0  0
    8.3832   -1.9620    1.1062 H   0  0  0  0  0
    6.3801   -3.9124   -0.0616 H   0  0  0  0  0
    7.9183   -4.2457    0.7302 H   0  0  0  0  0
    9.0800   -0.7067   -1.3101 H   0  0  0  0  0
    7.6741   -0.5894   -2.3856 H   0  0  0  0  0
    8.4496   -7.0529   -2.5816 H   0  0  0  0  0
   11.2111   -5.9166   -2.9722 H   0  0  0  0  0
   11.8926   -6.8451   -4.2900 H   0  0  0  0  0
   11.3474   -7.6705   -2.7950 H   0  0  0  0  0
   11.5872   -8.9423   -4.9656 H   0  0  0  0  0
   11.0704  -10.9426   -6.2317 H   0  0  0  0  0
    6.9040   -9.8464   -6.3078 H   0  0  0  0  0
    7.4166   -7.8229   -5.0411 H   0  0  0  0  0
    9.6285   -5.1887   -5.5257 H   0  0  0  0  0
    9.6711   -3.4612   -5.7264 H   0  0  0  0  0
    7.2325   -3.3215   -5.9278 H   0  0  0  0  0
    7.0331   -5.0059   -5.4749 H   0  0  0  0  0
    7.9182   -5.3781   -9.5695 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 20  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
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 19 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 36 37  3  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3916965

>  <PubChem CID>
122197730

>  <Formula>
C27H26F3N5O2

>  <Molecular Weight>
509.533000

>  <IUPAC Name>
3-but-3-ynyl-6-(4-methylbenzoyl)-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>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC3=C(C2)C(=O)N(C(=N3)NN(C)C4=CC=C(C=C4)C(F)(F)F)CCC#C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC3=C(C2)C(=O)N(C(=N3)NN(C)C4=CC=C(C=C4)C(F)(F)F)CCC#C

>  <InChI Std. ID>
InChI=1S/C27H26F3N5O2/c1-4-5-15-35-25(37)22-17-34(24(36)19-8-6-18(2)7-9-19)16-14-23(22)31-26(35)32-33(3)21-12-10-20(11-13-21)27(28,29)30/h1,6-13H,5,14-17H2,2-3H3,(H,31,32)

>  <InChI Key>
GXRZGJQHZBJQMB-UHFFFAOYSA-N

