
 CHEMBL1771238

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.6239    2.3053    6.1666 C   0  0  0  0  0
    3.1254    2.0418    4.7560 C   0  0  0  0  0
    1.9960    1.8746    3.7703 C   0  0  0  0  0
    1.5138    2.9795    3.0454 C   0  0  0  0  0
    0.4955    2.8251    2.1022 C   0  0  0  0  0
   -0.0622    1.5530    1.9112 C   0  0  0  0  0
    0.3891    0.4561    2.6460 C   0  0  0  0  0
    1.4173    0.6157    3.5704 C   0  0  0  0  0
   -0.0115    3.8647    1.2930 N   0  0  0  0  0
    0.2841    5.2131    1.3451 C   0  0  0  0  0
    1.0578    5.7276    2.1475 O   0  0  0  0  0
   -0.3942    5.9963    0.3936 N   0  0  0  0  0
   -0.1943    7.4462    0.4781 C   0  0  0  0  0
   -0.4987    8.1664   -0.8253 C   0  0  0  0  0
   -1.8899    7.8232   -1.2745 C   0  0  0  0  0
   -2.6095    8.7949   -1.8708 N   0  0  0  0  0
   -3.8403    8.4608   -2.2925 C   0  0  0  0  0
   -4.3576    7.2248   -2.2146 N   0  0  0  0  0
   -3.5889    6.2533   -1.6759 C   0  0  0  0  0
   -2.3421    6.5236   -1.1197 C   0  0  0  0  0
   -1.4732    5.4917   -0.4681 C   0  0  0  0  0
   -4.1367    4.8888   -1.8530 C   0  0  0  0  0
   -4.4180    4.0752   -0.7381 C   0  0  0  0  0
   -4.8598    2.7581   -0.8881 C   0  0  0  0  0
   -5.0686    2.2356   -2.1585 C   0  0  0  0  0
   -4.8524    3.0336   -3.2785 C   0  0  0  0  0
   -4.3855    4.3534   -3.1442 C   0  0  0  0  0
   -4.2210    5.1776   -4.3978 C   0  0  0  0  0
   -4.6517    9.4875   -2.9444 C   0  0  0  0  0
   -6.0454    9.4466   -2.9070 C   0  0  0  0  0
   -6.8681   10.3526   -3.4964 N   0  0  0  0  0
   -6.2739   11.3550   -4.1748 C   0  0  0  0  0
   -4.9018   11.4961   -4.2860 C   0  0  0  0  0
   -4.0873   10.5550   -3.6574 C   0  0  0  0  0
    3.4700    2.4104    6.8535 H   0  0  0  0  0
    1.9960    1.4833    6.5264 H   0  0  0  0  0
    2.0330    3.2260    6.2120 H   0  0  0  0  0
    3.7507    1.1403    4.7487 H   0  0  0  0  0
    3.7783    2.8626    4.4353 H   0  0  0  0  0
    1.9709    3.9487    3.2204 H   0  0  0  0  0
   -0.8628    1.3973    1.1927 H   0  0  0  0  0
   -0.0566   -0.5230    2.4922 H   0  0  0  0  0
    1.7713   -0.2472    4.1299 H   0  0  0  0  0
   -0.6650    3.5575    0.5953 H   0  0  0  0  0
    0.8382    7.6619    0.7760 H   0  0  0  0  0
   -0.8473    7.8114    1.2813 H   0  0  0  0  0
    0.2053    7.8563   -1.6073 H   0  0  0  0  0
   -0.3953    9.2482   -0.6895 H   0  0  0  0  0
   -2.0947    4.8623    0.1707 H   0  0  0  0  0
   -1.0044    4.8663   -1.2368 H   0  0  0  0  0
   -4.3030    4.4676    0.2707 H   0  0  0  0  0
   -5.0543    2.1448   -0.0118 H   0  0  0  0  0
   -5.4226    1.2150   -2.2803 H   0  0  0  0  0
   -5.0561    2.6221   -4.2656 H   0  0  0  0  0
   -5.0451    5.8934   -4.4860 H   0  0  0  0  0
   -4.2330    4.5477   -5.2939 H   0  0  0  0  0
   -3.2657    5.7111   -4.3987 H   0  0  0  0  0
   -6.5662    8.6531   -2.3739 H   0  0  0  0  0
   -6.9510   12.0632   -4.6433 H   0  0  0  0  0
   -4.4735   12.3164   -4.8507 H   0  0  0  0  0
   -3.0059   10.6455   -3.7378 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
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771238

>  <PubChem CID>
54581547

>  <Formula>
C28H27N5O

>  <Molecular Weight>
449.558000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CN=CC=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N5O/c1-3-20-9-6-11-22(16-20)30-28(34)33-15-13-25-24(18-33)26(23-12-5-4-8-19(23)2)32-27(31-25)21-10-7-14-29-17-21/h4-12,14,16-17H,3,13,15,18H2,1-2H3,(H,30,34)

>  <InChI Key>
KWNIEYLXTCETIG-UHFFFAOYSA-N

