
 CHEMBL1771444

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.5627    5.2516    4.2715 C   0  0  0  0  0
    5.4064    6.2144    3.4465 C   0  0  0  0  0
    4.6283    7.4158    2.9676 C   0  0  0  0  0
    3.5275    7.2568    2.1070 C   0  0  0  0  0
    2.7920    8.3591    1.6660 C   0  0  0  0  0
    3.1966    9.6413    2.0564 C   0  0  0  0  0
    4.2937    9.8140    2.9022 C   0  0  0  0  0
    5.0034    8.7056    3.3605 C   0  0  0  0  0
    1.6576    8.2638    0.8310 N   0  0  0  0  0
    0.9332    7.1310    0.5254 C   0  0  0  0  0
    1.1153    6.0224    1.0238 O   0  0  0  0  0
   -0.0883    7.3344   -0.4043 N   0  0  0  0  0
   -0.2126    8.5357   -1.2351 C   0  0  0  0  0
   -0.9258    8.2713   -2.5481 C   0  0  0  0  0
   -2.2525    7.6376   -2.2511 C   0  0  0  0  0
   -3.2960    8.0676   -2.9779 N   0  0  0  0  0
   -4.4804    7.5063   -2.7096 C   0  0  0  0  0
   -4.6695    6.5415   -1.7936 N   0  0  0  0  0
   -3.5923    6.0726   -1.1109 C   0  0  0  0  0
   -2.3305    6.6450   -1.2797 C   0  0  0  0  0
   -1.0462    6.2283   -0.6110 C   0  0  0  0  0
   -3.8991    4.8916   -0.2521 C   0  0  0  0  0
   -3.4596    4.8440    1.0872 C   0  0  0  0  0
   -3.6377    3.7118    1.8897 C   0  0  0  0  0
   -4.3138    2.6076    1.3931 C   0  0  0  0  0
   -4.8371    2.6487    0.1058 C   0  0  0  0  0
   -4.6469    3.7745   -0.7222 C   0  0  0  0  0
   -5.2942    3.7401   -2.0853 C   0  0  0  0  0
   -5.6318    7.9673   -3.4981 C   0  0  0  0  0
   -6.9472    7.7936   -3.0524 C   0  0  0  0  0
   -7.9920    8.2729   -3.8268 C   0  0  0  0  0
   -7.8270    8.8966   -5.0118 N   0  0  0  0  0
   -6.5598    9.0516   -5.4400 C   0  0  0  0  0
   -5.4530    8.6144   -4.7319 C   0  0  0  0  0
    4.1232    5.7549    5.1391 H   0  0  0  0  0
    5.1812    4.4242    4.6335 H   0  0  0  0  0
    3.7461    4.8225    3.6816 H   0  0  0  0  0
    5.8240    5.6944    2.5763 H   0  0  0  0  0
    6.2610    6.5384    4.0532 H   0  0  0  0  0
    3.2637    6.2531    1.7868 H   0  0  0  0  0
    2.6586   10.5235    1.7205 H   0  0  0  0  0
    4.5921   10.8135    3.2079 H   0  0  0  0  0
    5.8509    8.8559    4.0257 H   0  0  0  0  0
    1.2143    9.1405    0.6117 H   0  0  0  0  0
    0.7792    8.9509   -1.4436 H   0  0  0  0  0
   -0.7651    9.2745   -0.6396 H   0  0  0  0  0
   -0.3409    7.5928   -3.1799 H   0  0  0  0  0
   -1.0599    9.2104   -3.0965 H   0  0  0  0  0
   -1.2171    5.7800    0.3660 H   0  0  0  0  0
   -0.5456    5.4755   -1.2310 H   0  0  0  0  0
   -2.9653    5.7022    1.5376 H   0  0  0  0  0
   -3.2460    3.6968    2.9039 H   0  0  0  0  0
   -4.4540    1.7246    2.0115 H   0  0  0  0  0
   -5.3997    1.7901   -0.2561 H   0  0  0  0  0
   -6.0979    4.4811   -2.1435 H   0  0  0  0  0
   -5.7583    2.7674   -2.2842 H   0  0  0  0  0
   -4.5575    3.9153   -2.8738 H   0  0  0  0  0
   -7.1584    7.3035   -2.1068 H   0  0  0  0  0
   -9.0227    8.1676   -3.5017 H   0  0  0  0  0
   -6.4479    9.5521   -6.3974 H   0  0  0  0  0
   -4.4593    8.7722   -5.1413 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
 31 59  1  0  0  0
 32 33  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>
CHEMBL1771444

>  <PubChem CID>
25157951

>  <Formula>
C28H27N5O

>  <Molecular Weight>
449.558000

>  <IUPAC Name>
N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyridin-4-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=CC=NC=C5

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

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

>  <InChI Key>
ULLGPFLSMWEVIB-UHFFFAOYSA-N

