
 CHEMBL1771450

 63 67  0  0  0  0  0  0  0  0999 V2000
    5.4223    2.9722    3.3716 C   0  0  0  0  0
    4.0179    3.2176    3.9081 C   0  0  0  0  0
    2.9582    2.9586    2.8648 C   0  0  0  0  0
    2.2106    4.0212    2.3252 C   0  0  0  0  0
    1.2630    3.7902    1.3255 C   0  0  0  0  0
    1.0502    2.4779    0.8820 C   0  0  0  0  0
    1.7709    1.4148    1.4242 C   0  0  0  0  0
    2.7218    1.6544    2.4113 C   0  0  0  0  0
    0.4812    4.7918    0.7142 N   0  0  0  0  0
    0.5168    6.1542    0.9163 C   0  0  0  0  0
    1.3355    6.7369    1.6220 O   0  0  0  0  0
   -0.4894    6.8596    0.2289 N   0  0  0  0  0
   -0.5416    8.3012    0.4584 C   0  0  0  0  0
   -1.0990    9.0184   -0.7577 C   0  0  0  0  0
   -2.4041    8.4185   -1.2002 C   0  0  0  0  0
   -3.1814    9.2160   -1.9565 N   0  0  0  0  0
   -4.3360    8.6993   -2.3952 C   0  0  0  0  0
   -4.7608    7.4550   -2.1250 N   0  0  0  0  0
   -3.9454    6.6363   -1.4204 C   0  0  0  0  0
   -2.7231    7.0963   -0.9135 C   0  0  0  0  0
   -1.7703    6.2388   -0.1272 C   0  0  0  0  0
   -4.4349    5.2241   -1.3294 C   0  0  0  0  0
   -4.3565    4.5087   -0.1144 C   0  0  0  0  0
   -4.6932    3.1542   -0.0176 C   0  0  0  0  0
   -5.1811    2.4814   -1.1260 C   0  0  0  0  0
   -5.3557    3.1709   -2.3202 C   0  0  0  0  0
   -4.9919    4.5292   -2.4404 C   0  0  0  0  0
   -5.2741    5.1937   -3.7665 C   0  0  0  0  0
   -5.1508    9.5209   -3.3045 C   0  0  0  0  0
   -4.5650   10.5254   -4.1004 C   0  0  0  0  0
   -5.3261   11.2970   -4.9824 C   0  0  0  0  0
   -6.6988   11.0857   -5.0800 C   0  0  0  0  0
   -7.3094   10.0995   -4.3005 C   0  0  0  0  0
   -6.5379    9.3200   -3.4281 C   0  0  0  0  0
   -8.7248    9.8889   -4.3897 C   0  0  0  0  0
   -9.8716    9.7263   -4.4633 N   0  0  0  0  0
    6.1673    3.2022    4.1397 H   0  0  0  0  0
    5.6271    3.5998    2.4976 H   0  0  0  0  0
    5.5619    1.9275    3.0734 H   0  0  0  0  0
    3.9487    4.2499    4.2711 H   0  0  0  0  0
    3.8313    2.5724    4.7751 H   0  0  0  0  0
    2.3986    5.0259    2.6924 H   0  0  0  0  0
    0.3148    2.2626    0.1112 H   0  0  0  0  0
    1.5944    0.4018    1.0731 H   0  0  0  0  0
    3.2848    0.8194    2.8221 H   0  0  0  0  0
   -0.0465    4.4732   -0.0792 H   0  0  0  0  0
    0.4544    8.6984    0.6819 H   0  0  0  0  0
   -1.1681    8.4732    1.3436 H   0  0  0  0  0
   -0.3911    8.9418   -1.5919 H   0  0  0  0  0
   -1.2334   10.0818   -0.5291 H   0  0  0  0  0
   -2.2216    5.9741    0.8332 H   0  0  0  0  0
   -1.5810    5.3313   -0.7047 H   0  0  0  0  0
   -4.0473    5.0025    0.8023 H   0  0  0  0  0
   -4.5867    2.6325    0.9304 H   0  0  0  0  0
   -5.4547    1.4318   -1.0566 H   0  0  0  0  0
   -5.7861    2.6418   -3.1691 H   0  0  0  0  0
   -4.3918    5.7184   -4.1431 H   0  0  0  0  0
   -6.1164    5.8867   -3.6664 H   0  0  0  0  0
   -5.5576    4.4605   -4.5301 H   0  0  0  0  0
   -3.4912   10.7040   -4.0424 H   0  0  0  0  0
   -4.8447   12.0600   -5.5897 H   0  0  0  0  0
   -7.2875   11.6943   -5.7637 H   0  0  0  0  0
   -7.0208    8.5486   -2.8269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  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 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  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 51  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 63  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771450

>  <PubChem CID>
54585479

>  <Formula>
C30H27N5O

>  <Molecular Weight>
473.580000

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

>  <XlogP>
5.2

>  <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=CC(=C5)C#N

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

>  <InChI Std. ID>
InChI=1S/C30H27N5O/c1-3-21-9-7-12-24(17-21)32-30(36)35-15-14-27-26(19-35)28(25-13-5-4-8-20(25)2)34-29(33-27)23-11-6-10-22(16-23)18-31/h4-13,16-17H,3,14-15,19H2,1-2H3,(H,32,36)

>  <InChI Key>
BTLTWBJIMQJJAP-UHFFFAOYSA-N

