
 CHEMBL1771456

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.5954    1.1848    5.9452 C   0  0  0  0  0
    1.5437    1.9372    5.1408 C   0  0  0  0  0
    1.8472    3.3891    4.8468 C   0  0  0  0  0
    1.2778    3.9716    3.6981 C   0  0  0  0  0
    1.4540    5.3254    3.4035 C   0  0  0  0  0
    2.2282    6.1059    4.2694 C   0  0  0  0  0
    2.7971    5.5467    5.4136 C   0  0  0  0  0
    2.5976    4.1984    5.7070 C   0  0  0  0  0
    0.8658    5.9814    2.2991 N   0  0  0  0  0
    0.0535    5.4427    1.3264 C   0  0  0  0  0
   -0.2358    4.2523    1.2302 O   0  0  0  0  0
   -0.4706    6.3690    0.4205 N   0  0  0  0  0
   -0.0818    7.7783    0.3384 C   0  0  0  0  0
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   -2.4764    9.1943   -1.9214 N   0  0  0  0  0
   -3.7379    8.9558   -2.3054 C   0  0  0  0  0
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   -3.6449    6.7221   -1.6648 C   0  0  0  0  0
   -2.3554    6.9109   -1.1635 C   0  0  0  0  0
   -1.5189    5.8629   -0.4845 C   0  0  0  0  0
   -4.3819    5.4201   -1.6853 C   0  0  0  0  0
   -3.7077    4.2291   -2.0394 C   0  0  0  0  0
   -4.3467    2.9849   -2.0749 C   0  0  0  0  0
   -5.7014    2.8957   -1.8018 C   0  0  0  0  0
   -6.4127    4.0485   -1.4919 C   0  0  0  0  0
   -5.7742    5.3065   -1.4168 C   0  0  0  0  0
   -6.6506    6.4926   -1.1017 C   0  0  0  0  0
   -4.5200   10.1029   -2.8089 C   0  0  0  0  0
   -5.8637    9.9618   -3.2090 C   0  0  0  0  0
   -6.5540   11.0744   -3.6488 C   0  0  0  0  0
   -5.9703   12.3147   -3.7142 C   0  0  0  0  0
   -4.6612   12.5142   -3.3406 C   0  0  0  0  0
   -3.9429   11.4023   -2.8872 C   0  0  0  0  0
   -6.8199   13.2695   -4.1740 O   0  0  0  0  0
   -8.0102   12.4850   -4.3976 C   0  0  0  0  0
   -7.8515   11.0919   -4.0576 O   0  0  0  0  0
    2.3197    0.1280    6.0233 H   0  0  0  0  0
    2.6806    1.5760    6.9640 H   0  0  0  0  0
    3.5791    1.2461    5.4684 H   0  0  0  0  0
    0.5843    1.8903    5.6701 H   0  0  0  0  0
    1.4136    1.4033    4.1907 H   0  0  0  0  0
    0.6751    3.3380    3.0539 H   0  0  0  0  0
    2.3924    7.1624    4.0735 H   0  0  0  0  0
    3.3856    6.1656    6.0862 H   0  0  0  0  0
    3.0297    3.7971    6.6195 H   0  0  0  0  0
    1.0106    6.9751    2.2807 H   0  0  0  0  0
    0.9915    7.8756    0.5354 H   0  0  0  0  0
   -0.6191    8.3008    1.1394 H   0  0  0  0  0
    0.2598    7.9782   -1.7862 H   0  0  0  0  0
   -0.1655    9.4878   -0.9664 H   0  0  0  0  0
   -2.1627    5.1971    0.1008 H   0  0  0  0  0
   -0.9974    5.2708   -1.2454 H   0  0  0  0  0
   -2.6588    4.2474   -2.3221 H   0  0  0  0  0
   -3.7829    2.0917   -2.3324 H   0  0  0  0  0
   -6.2085    1.9353   -1.8454 H   0  0  0  0  0
   -7.4833    3.9675   -1.3100 H   0  0  0  0  0
   -6.1820    7.1483   -0.3632 H   0  0  0  0  0
   -7.6103    6.1773   -0.6788 H   0  0  0  0  0
   -6.8717    7.0475   -2.0186 H   0  0  0  0  0
   -6.3621    8.9990   -3.1760 H   0  0  0  0  0
   -4.2053   13.4956   -3.3936 H   0  0  0  0  0
   -2.9063   11.5495   -2.5828 H   0  0  0  0  0
   -8.8233   12.9037   -3.7930 H   0  0  0  0  0
   -8.2846   12.5584   -5.4554 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  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  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
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 15 16  2  0  0  0
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 24 25  2  0  0  0
 24 55  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 60  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 37  1  0  0  0
 31 32  2  0  0  0
 32 35  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
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 35 36  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771456

>  <PubChem CID>
53234015

>  <Formula>
C30H28N4O3

>  <Molecular Weight>
492.579000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CC6=C(C=C5)OCO6

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CC6=C(C=C5)OCO6

>  <InChI Std. ID>
InChI=1S/C30H28N4O3/c1-3-20-8-6-9-22(15-20)31-30(35)34-14-13-25-24(17-34)28(23-10-5-4-7-19(23)2)33-29(32-25)21-11-12-26-27(16-21)37-18-36-26/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,31,35)

>  <InChI Key>
DLXNCEJKEWNGNI-UHFFFAOYSA-N

