
 CHEMBL1771235

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.0787    0.3355    3.4607 C   0  0  0  0  0
    4.1802   -0.6128    3.0200 C   0  0  0  0  0
    4.8885   -1.0280    4.1883 O   0  0  0  0  0
    5.7902   -2.0421    4.0066 C   0  0  0  0  0
    6.0115   -2.8358    5.1319 C   0  0  0  0  0
    6.9081   -3.8978    5.0762 C   0  0  0  0  0
    7.5992   -4.1555    3.8914 C   0  0  0  0  0
    7.4091   -3.3500    2.7586 C   0  0  0  0  0
    6.5034   -2.2872    2.8264 C   0  0  0  0  0
    8.1855   -3.6686    1.6204 N   0  0  0  0  0
    8.1764   -3.0765    0.3768 C   0  0  0  0  0
    7.3727   -2.2195    0.0189 O   0  0  0  0  0
    9.1593   -3.5438   -0.4971 N   0  0  0  0  0
   10.3144   -4.3685   -0.1602 C   0  0  0  0  0
   10.2228   -5.6575   -0.9568 C   0  0  0  0  0
   10.1198   -5.3480   -2.4275 C   0  0  0  0  0
   10.5265   -6.3360   -3.2450 N   0  0  0  0  0
   10.4846   -6.0956   -4.5619 C   0  0  0  0  0
   10.1186   -4.9197   -5.0961 N   0  0  0  0  0
    9.7347   -3.9167   -4.2639 C   0  0  0  0  0
    9.6507   -4.1161   -2.8816 C   0  0  0  0  0
    9.1160   -3.1000   -1.8965 C   0  0  0  0  0
    9.5106   -2.6141   -4.9627 C   0  0  0  0  0
    8.3741   -1.8256   -4.6859 C   0  0  0  0  0
    8.1747   -0.5684   -5.2679 C   0  0  0  0  0
    9.0835   -0.0778   -6.1921 C   0  0  0  0  0
   10.1852   -0.8495   -6.5407 C   0  0  0  0  0
   10.4183   -2.1032   -5.9363 C   0  0  0  0  0
   11.6285   -2.8701   -6.4129 C   0  0  0  0  0
   10.8832   -7.1889   -5.4566 C   0  0  0  0  0
   10.9030   -7.0474   -6.8431 C   0  0  0  0  0
   11.2502   -8.0239   -7.7243 N   0  0  0  0  0
   11.5947   -9.2183   -7.2023 C   0  0  0  0  0
   11.6164   -9.4804   -5.8454 C   0  0  0  0  0
   11.2600   -8.4540   -4.9721 C   0  0  0  0  0
    2.4771    0.6594    2.6069 H   0  0  0  0  0
    3.5065    1.2194    3.9456 H   0  0  0  0  0
    2.4239   -0.1444    4.1957 H   0  0  0  0  0
    4.8486   -0.0822    2.3341 H   0  0  0  0  0
    3.7328   -1.4784    2.5168 H   0  0  0  0  0
    5.4720   -2.6295    6.0523 H   0  0  0  0  0
    7.0733   -4.5177    5.9531 H   0  0  0  0  0
    8.3014   -4.9850    3.8757 H   0  0  0  0  0
    6.3627   -1.6378    1.9718 H   0  0  0  0  0
    8.7088   -4.5214    1.7037 H   0  0  0  0  0
   10.3958   -4.5794    0.9071 H   0  0  0  0  0
   11.2132   -3.7981   -0.4288 H   0  0  0  0  0
    9.3374   -6.2325   -0.6603 H   0  0  0  0  0
   11.1093   -6.2724   -0.7651 H   0  0  0  0  0
    9.6928   -2.1707   -1.9563 H   0  0  0  0  0
    8.0701   -2.8981   -2.1369 H   0  0  0  0  0
    7.5962   -2.1839   -4.0180 H   0  0  0  0  0
    7.2987    0.0191   -5.0039 H   0  0  0  0  0
    8.9269    0.8923   -6.6563 H   0  0  0  0  0
   10.8716   -0.4681   -7.2951 H   0  0  0  0  0
   11.3194   -3.6816   -7.0791 H   0  0  0  0  0
   12.2040   -3.2674   -5.5721 H   0  0  0  0  0
   12.3091   -2.2280   -6.9838 H   0  0  0  0  0
   10.6251   -6.1073   -7.3147 H   0  0  0  0  0
   11.8588   -9.9845   -7.9251 H   0  0  0  0  0
   11.8992  -10.4579   -5.4716 H   0  0  0  0  0
   11.2713   -8.6477   -3.9009 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  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 56  1  0  0  0
 29 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>
CHEMBL1771235

>  <PubChem CID>
54580547

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CN=CC=C5

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c1-3-35-22-11-6-10-21(16-22)30-28(34)33-15-13-25-24(18-33)26(23-12-5-4-8-19(23)2)32-27(31-25)20-9-7-14-29-17-20/h4-12,14,16-17H,3,13,15,18H2,1-2H3,(H,30,34)

>  <InChI Key>
IRAXLBFJJHMMEO-UHFFFAOYSA-N

