
 CHEMBL1771437

 59 63  0  0  0  0  0  0  0  0999 V2000
    5.0586    3.1105    2.3451 C   0  0  0  0  0
    3.7109    3.2542    3.0385 C   0  0  0  0  0
    3.0913    4.5996    2.7595 C   0  0  0  0  0
    2.1648    4.7555    1.7169 C   0  0  0  0  0
    1.6357    6.0145    1.4181 C   0  0  0  0  0
    2.0522    7.1263    2.1574 C   0  0  0  0  0
    2.9505    6.9770    3.2134 C   0  0  0  0  0
    3.4702    5.7186    3.5134 C   0  0  0  0  0
    0.7076    6.2303    0.3820 N   0  0  0  0  0
   -0.2410    5.3253   -0.0456 C   0  0  0  0  0
   -0.4416    4.2206    0.4539 O   0  0  0  0  0
   -1.0493    5.8267   -1.0618 N   0  0  0  0  0
   -0.5903    6.8143   -2.0472 C   0  0  0  0  0
   -1.4804    6.8947   -3.2866 C   0  0  0  0  0
   -2.9077    7.0386   -2.8299 C   0  0  0  0  0
   -3.6540    8.0133   -3.3806 N   0  0  0  0  0
   -4.8864    8.1719   -2.8733 C   0  0  0  0  0
   -5.4157    7.4015   -1.9057 N   0  0  0  0  0
   -4.6600    6.3932   -1.3986 C   0  0  0  0  0
   -3.3513    6.2033   -1.8120 C   0  0  0  0  0
   -2.3726    5.2180   -1.2397 C   0  0  0  0  0
   -5.3423    5.6220   -0.3373 C   0  0  0  0  0
   -6.0361    6.3137    0.6771 C   0  0  0  0  0
   -6.7029    5.6395    1.7038 C   0  0  0  0  0
   -6.6898    4.2495    1.7421 C   0  0  0  0  0
   -6.0262    3.5353    0.7476 C   0  0  0  0  0
   -5.3722    4.2163   -0.2855 C   0  0  0  0  0
   -4.7606    3.4881   -1.2731 O   0  0  0  0  0
   -5.6756    9.3121   -3.3452 C   0  0  0  0  0
   -5.4283    9.9201   -4.5747 C   0  0  0  0  0
   -6.1027   10.9929   -5.0672 N   0  0  0  0  0
   -7.0799   11.5010   -4.2890 C   0  0  0  0  0
   -7.4154   10.9874   -3.0498 C   0  0  0  0  0
   -6.7084    9.8811   -2.5805 C   0  0  0  0  0
    5.4935    2.1292    2.5609 H   0  0  0  0  0
    5.7653    3.8758    2.6840 H   0  0  0  0  0
    4.9572    3.2062    1.2586 H   0  0  0  0  0
    3.8332    3.1236    4.1208 H   0  0  0  0  0
    3.0375    2.4546    2.7083 H   0  0  0  0  0
    1.8787    3.8870    1.1271 H   0  0  0  0  0
    1.6575    8.1154    1.9446 H   0  0  0  0  0
    3.2453    7.8407    3.8035 H   0  0  0  0  0
    4.1773    5.6155    4.3321 H   0  0  0  0  0
    0.4478    7.1917    0.2276 H   0  0  0  0  0
    0.4414    6.5758   -2.3332 H   0  0  0  0  0
   -0.5768    7.7882   -1.5445 H   0  0  0  0  0
   -1.3917    5.9829   -3.8895 H   0  0  0  0  0
   -1.1816    7.7417   -3.9135 H   0  0  0  0  0
   -2.7007    4.8454   -0.2652 H   0  0  0  0  0
   -2.2580    4.3635   -1.9162 H   0  0  0  0  0
   -6.0630    7.4024    0.6645 H   0  0  0  0  0
   -7.2316    6.2031    2.4687 H   0  0  0  0  0
   -7.2039    3.7232    2.5425 H   0  0  0  0  0
   -6.0332    2.4500    0.7892 H   0  0  0  0  0
   -4.8727    2.5410   -1.0786 H   0  0  0  0  0
   -4.6475    9.5463   -5.2342 H   0  0  0  0  0
   -7.6017   12.3599   -4.7004 H   0  0  0  0  0
   -8.2050   11.4361   -2.4581 H   0  0  0  0  0
   -6.9551    9.4671   -1.6042 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
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 17 18  2  0  0  0
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 19 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771437

>  <PubChem CID>
136088963

>  <Formula>
C27H25N5O2

>  <Molecular Weight>
451.530000

>  <IUPAC Name>
N-(3-ethylphenyl)-4-(2-hydroxyphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4O)C5=CN=CC=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4O)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H25N5O2/c1-2-18-7-5-9-20(15-18)29-27(34)32-14-12-23-22(17-32)25(21-10-3-4-11-24(21)33)31-26(30-23)19-8-6-13-28-16-19/h3-11,13,15-16,33H,2,12,14,17H2,1H3,(H,29,34)

>  <InChI Key>
RZWHNFSBSJDLES-UHFFFAOYSA-N

