
 CHEMBL1771438

 62 66  0  0  0  0  0  0  0  0999 V2000
    4.1246    1.9208    4.6536 C   0  0  0  0  0
    2.7267    2.1690    5.2008 C   0  0  0  0  0
    1.6737    1.9851    4.1370 C   0  0  0  0  0
    1.2949    3.0652    3.3196 C   0  0  0  0  0
    0.3614    2.8936    2.2963 C   0  0  0  0  0
   -0.2048    1.6253    2.1033 C   0  0  0  0  0
    0.1567    0.5494    2.9152 C   0  0  0  0  0
    1.0984    0.7270    3.9246 C   0  0  0  0  0
   -0.0518    3.9135    1.4110 N   0  0  0  0  0
    0.2562    5.2573    1.4519 C   0  0  0  0  0
    0.9724    5.7825    2.3005 O   0  0  0  0  0
   -0.3277    6.0288    0.4354 N   0  0  0  0  0
   -0.0297    7.4667    0.4593 C   0  0  0  0  0
   -0.3237    8.1841   -0.8518 C   0  0  0  0  0
   -1.7303    7.8794   -1.2824 C   0  0  0  0  0
   -2.4529    8.8728   -1.8361 N   0  0  0  0  0
   -3.7011    8.5644   -2.2271 C   0  0  0  0  0
   -4.2373    7.3343   -2.1505 N   0  0  0  0  0
   -3.4729    6.3479   -1.6335 C   0  0  0  0  0
   -2.1982    6.5854   -1.1344 C   0  0  0  0  0
   -1.2941    5.5359   -0.5598 C   0  0  0  0  0
   -4.0850    5.0060   -1.7214 C   0  0  0  0  0
   -4.4102    4.3057   -0.5416 C   0  0  0  0  0
   -4.9168    3.0063   -0.5835 C   0  0  0  0  0
   -5.1293    2.3870   -1.8080 C   0  0  0  0  0
   -4.8572    3.0729   -2.9908 C   0  0  0  0  0
   -4.3496    4.3864   -2.9721 C   0  0  0  0  0
   -4.0956    5.1306   -4.2692 C   0  0  0  0  0
   -4.3930    4.3447   -5.4199 O   0  0  0  0  0
   -4.5200    9.6217   -2.8209 C   0  0  0  0  0
   -5.9137    9.5721   -2.7845 C   0  0  0  0  0
   -6.7421   10.5074   -3.3176 N   0  0  0  0  0
   -6.1545   11.5545   -3.9308 C   0  0  0  0  0
   -4.7836   11.7104   -4.0333 C   0  0  0  0  0
   -3.9632   10.7351   -3.4670 C   0  0  0  0  0
    4.8701    2.0519    5.4442 H   0  0  0  0  0
    4.3634    2.6176    3.8428 H   0  0  0  0  0
    4.2228    0.9032    4.2602 H   0  0  0  0  0
    2.6630    3.1826    5.6145 H   0  0  0  0  0
    2.5300    1.4865    6.0365 H   0  0  0  0  0
    1.7654    4.0287    3.4914 H   0  0  0  0  0
   -0.9420    1.4562    1.3229 H   0  0  0  0  0
   -0.2913   -0.4279    2.7563 H   0  0  0  0  0
    1.3865   -0.1208    4.5421 H   0  0  0  0  0
   -0.6421    3.5891    0.6676 H   0  0  0  0  0
    1.0228    7.6168    0.7263 H   0  0  0  0  0
   -0.6337    7.8974    1.2688 H   0  0  0  0  0
    0.3626    7.8437   -1.6365 H   0  0  0  0  0
   -0.1838    9.2634   -0.7281 H   0  0  0  0  0
   -1.8950    4.7618   -0.0862 H   0  0  0  0  0
   -0.7132    5.0750   -1.3673 H   0  0  0  0  0
   -4.2638    4.7750    0.4304 H   0  0  0  0  0
   -5.1469    2.4796    0.3392 H   0  0  0  0  0
   -5.5200    1.3730   -1.8485 H   0  0  0  0  0
   -5.0424    2.5653   -3.9359 H   0  0  0  0  0
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   -4.7122    6.0333   -4.3254 H   0  0  0  0  0
   -5.3568    4.4014   -5.5415 H   0  0  0  0  0
   -6.4310    8.7474   -2.2976 H   0  0  0  0  0
   -6.8360   12.2879   -4.3521 H   0  0  0  0  0
   -4.3603   12.5686   -4.5429 H   0  0  0  0  0
   -2.8825   10.8393   -3.5410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  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
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 50  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771438

>  <PubChem CID>
54583556

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4CO)C5=CN=CC=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4CO)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c1-2-19-7-5-10-22(15-19)30-28(35)33-14-12-25-24(17-33)26(23-11-4-3-8-21(23)18-34)32-27(31-25)20-9-6-13-29-16-20/h3-11,13,15-16,34H,2,12,14,17-18H2,1H3,(H,30,35)

>  <InChI Key>
HYGMFNNXCJUIJP-UHFFFAOYSA-N

