
 CHEMBL3647040

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.4854    0.5622   -1.2806 C   0  0  0  0  0
    3.6347    0.2507   -0.0785 C   0  0  0  0  0
    2.7933    1.2174    0.5145 C   0  0  0  0  0
    2.0873    0.8492    1.6778 C   0  0  0  0  0
    2.1843   -0.4344    2.2506 C   0  0  0  0  0
    2.9771   -1.3868    1.6050 C   0  0  0  0  0
    3.6934   -1.0449    0.4583 C   0  0  0  0  0
    1.4116   -0.7369    3.5247 C   0  0  0  0  0
   -0.0014   -1.2217    3.1958 C   0  0  0  0  0
    2.1109   -1.7300    4.4602 C   0  0  0  0  0
    2.6782    2.5044   -0.0567 N   0  0  0  0  0
    2.4603    3.6176    0.8762 C   0  0  0  0  0
    2.7882    4.9211    0.1593 C   0  0  0  0  0
    2.0092    5.0414   -1.1220 C   0  0  0  0  0
    1.5444    3.9032   -1.7848 C   0  0  0  0  0
    1.7509    2.5157   -1.2064 C   0  0  0  0  0
    0.8180    4.1010   -2.9708 C   0  0  0  0  0
    0.5839    5.4117   -3.4128 C   0  0  0  0  0
    1.1151    6.4988   -2.7207 C   0  0  0  0  0
    1.8251    6.3071   -1.5842 N   0  0  0  0  0
    0.9260    7.9046   -3.1462 C   0  0  0  0  0
    0.9470    8.2463   -4.5296 C   0  0  0  0  0
    1.1727    7.5652   -5.7705 C   0  0  0  0  0
    1.0215    8.4695   -6.8006 C   0  0  0  0  0
    0.7491    9.6872   -6.2403 N   0  0  0  0  0
    0.7205    9.5756   -4.8771 C   0  0  0  0  0
    0.5060   10.6180   -4.0619 N   0  0  0  0  0
    0.5337   10.2720   -2.7595 C   0  0  0  0  0
    0.7185    8.9854   -2.2453 C   0  0  0  0  0
    0.7073    8.8152   -0.7509 C   0  0  0  0  0
    0.3084    2.9478   -3.7905 C   0  0  0  0  0
    3.9007    0.4642   -2.1992 H   0  0  0  0  0
    5.3359   -0.1260   -1.3466 H   0  0  0  0  0
    4.9051    1.5712   -1.2174 H   0  0  0  0  0
    1.4303    1.5695    2.1580 H   0  0  0  0  0
    3.0600   -2.3998    1.9868 H   0  0  0  0  0
    4.3231   -1.7990   -0.0113 H   0  0  0  0  0
    1.3245    0.2013    4.0898 H   0  0  0  0  0
    0.0178   -2.1560    2.6237 H   0  0  0  0  0
   -0.5459   -0.4790    2.6022 H   0  0  0  0  0
   -0.5737   -1.3980    4.1131 H   0  0  0  0  0
    2.1370   -2.7420    4.0414 H   0  0  0  0  0
    1.5821   -1.7891    5.4183 H   0  0  0  0  0
    3.1412   -1.4202    4.6665 H   0  0  0  0  0
    3.1135    3.5288    1.7527 H   0  0  0  0  0
    1.4190    3.6350    1.2270 H   0  0  0  0  0
    3.8564    4.9629   -0.0817 H   0  0  0  0  0
    2.5566    5.7674    0.8173 H   0  0  0  0  0
    0.7705    2.1303   -0.8962 H   0  0  0  0  0
    2.1411    1.8716   -2.0007 H   0  0  0  0  0
   -0.0234    5.5749   -4.2975 H   0  0  0  0  0
    1.4217    6.5214   -5.9055 H   0  0  0  0  0
    1.0976    8.3543   -7.8732 H   0  0  0  0  0
    0.6014   10.5567   -6.7278 H   0  0  0  0  0
    0.3875   11.1159   -2.0865 H   0  0  0  0  0
    0.3560    9.7237   -0.2483 H   0  0  0  0  0
    1.7175    8.6130   -0.3816 H   0  0  0  0  0
    0.0280    8.0099   -0.4547 H   0  0  0  0  0
   -0.2844    3.2916   -4.6446 H   0  0  0  0  0
   -0.3297    2.2954   -3.1871 H   0  0  0  0  0
    1.1504    2.3711   -4.1872 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3647040

>  <PubChem CID>
91618193

>  <Formula>
C27H30N4

>  <Molecular Weight>
410.565000

>  <IUPAC Name>
4-methyl-6-(2-methyl-5-propan-2-ylphenyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=CC(=N3)C4=C5C=CNC5=NC=C4C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=CC(=N3)C4=C5C=CNC5=NC=C4C)C

>  <InChI Std. ID>
InChI=1S/C27H30N4/c1-16(2)20-7-6-17(3)25(13-20)31-11-9-23-22(15-31)18(4)12-24(30-23)26-19(5)14-29-27-21(26)8-10-28-27/h6-8,10,12-14,16H,9,11,15H2,1-5H3,(H,28,29)

>  <InChI Key>
BEBIYJTWHGHJDC-UHFFFAOYSA-N

