
 CHEMBL1771455

 67 72  0  0  0  0  0  0  0  0999 V2000
    5.3580    2.8189    1.4019 C   0  0  0  0  0
    4.0431    2.9842    2.1474 C   0  0  0  0  0
    3.5333    4.4009    2.0724 C   0  0  0  0  0
    2.6871    4.7867    1.0200 C   0  0  0  0  0
    2.1979    6.0908    0.9342 C   0  0  0  0  0
    2.5955    7.0284    1.8954 C   0  0  0  0  0
    3.4426    6.6583    2.9408 C   0  0  0  0  0
    3.9077    5.3475    3.0309 C   0  0  0  0  0
    1.3038    6.5316   -0.0633 N   0  0  0  0  0
    0.5805    5.7496   -0.9383 C   0  0  0  0  0
    0.6224    4.5236   -0.9927 O   0  0  0  0  0
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   -0.1986    7.9170   -1.9889 C   0  0  0  0  0
   -0.9987    8.4028   -3.1876 C   0  0  0  0  0
   -2.3850    7.8308   -3.1038 C   0  0  0  0  0
   -3.4152    8.6644   -3.3131 N   0  0  0  0  0
   -4.6379    8.1159   -3.2712 C   0  0  0  0  0
   -4.8798    6.8078   -3.0795 N   0  0  0  0  0
   -3.8292    5.9888   -2.8301 C   0  0  0  0  0
   -2.5294    6.4831   -2.8050 C   0  0  0  0  0
   -1.2874    5.6942   -2.5056 C   0  0  0  0  0
   -4.2080    4.5696   -2.5888 C   0  0  0  0  0
   -3.5045    3.5291   -3.2363 C   0  0  0  0  0
   -3.8063    2.1817   -3.0190 C   0  0  0  0  0
   -4.8509    1.8328   -2.1761 C   0  0  0  0  0
   -5.5929    2.8309   -1.5523 C   0  0  0  0  0
   -5.2819    4.1932   -1.7375 C   0  0  0  0  0
   -6.1513    5.2039   -1.0306 C   0  0  0  0  0
   -5.7813    9.0165   -3.3893 C   0  0  0  0  0
   -5.7046   10.3720   -3.0393 C   0  0  0  0  0
   -6.8180   11.2158   -3.1663 C   0  0  0  0  0
   -6.7543   12.5767   -2.8131 C   0  0  0  0  0
   -7.8722   13.3939   -2.9692 C   0  0  0  0  0
   -9.0490   12.8578   -3.4766 C   0  0  0  0  0
   -9.1091   11.5019   -3.8170 C   0  0  0  0  0
   -8.0108   10.6648   -3.6648 C   0  0  0  0  0
   -8.1189    9.3649   -3.9964 N   0  0  0  0  0
   -7.0201    8.5801   -3.8461 C   0  0  0  0  0
    5.6953    1.7792    1.4569 H   0  0  0  0  0
    6.1400    3.4533    1.8326 H   0  0  0  0  0
    5.2528    3.0863    0.3449 H   0  0  0  0  0
    4.1692    2.6924    3.1968 H   0  0  0  0  0
    3.2934    2.3004    1.7310 H   0  0  0  0  0
    2.4235    4.0412    0.2747 H   0  0  0  0  0
    2.2382    8.0535    1.8562 H   0  0  0  0  0
    3.7335    7.3897    3.6903 H   0  0  0  0  0
    4.5631    5.0679    3.8528 H   0  0  0  0  0
    1.0118    7.4900    0.0213 H   0  0  0  0  0
    0.8537    8.2011   -2.1027 H   0  0  0  0  0
   -0.5762    8.3980   -1.0776 H   0  0  0  0  0
   -0.5370    8.0671   -4.1241 H   0  0  0  0  0
   -1.0268    9.4978   -3.2045 H   0  0  0  0  0
   -1.5287    4.8033   -1.9198 H   0  0  0  0  0
   -0.8239    5.3732   -3.4467 H   0  0  0  0  0
   -2.7012    3.7566   -3.9332 H   0  0  0  0  0
   -3.2267    1.4071   -3.5150 H   0  0  0  0  0
   -5.0963    0.7871   -2.0104 H   0  0  0  0  0
   -6.4235    2.5408   -0.9112 H   0  0  0  0  0
   -5.5427    5.9547   -0.5178 H   0  0  0  0  0
   -6.7751    4.7273   -0.2660 H   0  0  0  0  0
   -6.8262    5.6879   -1.7436 H   0  0  0  0  0
   -4.7657   10.7711   -2.6593 H   0  0  0  0  0
   -5.8359   13.0033   -2.4183 H   0  0  0  0  0
   -7.8221   14.4458   -2.6987 H   0  0  0  0  0
   -9.9254   13.4865   -3.6096 H   0  0  0  0  0
  -10.0329   11.0882   -4.2115 H   0  0  0  0  0
   -7.1760    7.5398   -4.1297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  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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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 29  1  0  0  0
 18 19  1  0  0  0
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 19 22  1  0  0  0
 20 21  1  0  0  0
 21 53  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
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 38  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771455

>  <PubChem CID>
54583559

>  <Formula>
C32H29N5O

>  <Molecular Weight>
499.618000

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

>  <XlogP>
5.7

>  <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=CC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C32H29N5O/c1-3-22-10-8-12-25(17-22)34-32(38)37-16-15-29-27(20-37)30(26-13-6-4-9-21(26)2)36-31(35-29)24-18-23-11-5-7-14-28(23)33-19-24/h4-14,17-19H,3,15-16,20H2,1-2H3,(H,34,38)

>  <InChI Key>
QZSILTRQHXJPOI-UHFFFAOYSA-N

