
 CHEMBL2397293

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.6104   -1.2160   -1.4496 C   0  0  0  0  0
    2.1051   -1.0182   -1.2750 C   0  0  0  0  0
    2.3036   -0.0234   -0.2724 O   0  0  0  0  0
    3.5960    0.3294    0.0034 C   0  0  0  0  0
    3.7320    1.3685    0.9227 C   0  0  0  0  0
    4.9946    1.8279    1.2829 C   0  0  0  0  0
    6.1290    1.2428    0.7199 C   0  0  0  0  0
    6.0370    0.1818   -0.2021 C   0  0  0  0  0
    4.7418   -0.2561   -0.5440 C   0  0  0  0  0
    7.2888   -0.4542   -0.8206 C   0  0  0  0  0
    8.4012   -0.9655    0.1115 C   0  0  0  0  0
    7.5413   -1.9519   -0.6120 C   0  0  0  0  0
    6.8597   -2.8167    0.4145 C   0  0  0  0  0
    7.7568   -2.7058    1.6550 C   0  0  0  0  0
    8.2889   -1.2643    1.5837 C   0  0  0  0  0
    8.8917   -3.7314    1.6113 C   0  0  0  0  0
    7.8160    0.1613   -2.0865 N   0  0  0  0  0
    7.5555   -0.5596   -3.3427 C   0  0  0  0  0
    6.1977   -0.2630   -3.9968 C   0  0  0  0  0
    6.0067    1.1792   -4.1794 N   0  0  0  0  0
    6.2740    2.0057   -2.9898 C   0  0  0  0  0
    7.6052    1.6056   -2.3014 C   0  0  0  0  0
    4.8336    1.5149   -4.8603 C   0  0  0  0  0
    4.3963    2.7729   -4.8051 N   0  0  0  0  0
    3.2954    3.0389   -5.5046 C   0  0  0  0  0
    2.6017    2.1766   -6.2369 N   0  0  0  0  0
    3.1191    0.9574   -6.2299 C   0  0  0  0  0
    4.2110    0.5729   -5.5740 N   0  0  0  0  0
    0.4045   -1.9818   -2.2027 H   0  0  0  0  0
    0.1309   -0.2805   -1.7558 H   0  0  0  0  0
    0.1483   -1.5167   -0.5034 H   0  0  0  0  0
    2.5376   -0.6918   -2.2281 H   0  0  0  0  0
    2.5552   -1.9669   -0.9609 H   0  0  0  0  0
    2.8461    1.8241    1.3581 H   0  0  0  0  0
    5.0963    2.6384    1.9994 H   0  0  0  0  0
    7.1110    1.6151    1.0067 H   0  0  0  0  0
    4.6628   -1.0759   -1.2493 H   0  0  0  0  0
    9.4304   -0.8577   -0.2105 H   0  0  0  0  0
    8.0392   -2.5465   -1.3661 H   0  0  0  0  0
    6.7627   -3.8500    0.0651 H   0  0  0  0  0
    5.8536   -2.4566    0.6462 H   0  0  0  0  0
    7.1820   -2.8684    2.5733 H   0  0  0  0  0
    9.2585   -1.1644    2.0832 H   0  0  0  0  0
    7.5945   -0.5830    2.0818 H   0  0  0  0  0
    9.5102   -3.6223    0.7139 H   0  0  0  0  0
    8.4885   -4.7498    1.6180 H   0  0  0  0  0
    9.5433   -3.6223    2.4842 H   0  0  0  0  0
    7.6691   -1.6410   -3.2293 H   0  0  0  0  0
    8.3448   -0.2711   -4.0509 H   0  0  0  0  0
    6.1925   -0.7781   -4.9661 H   0  0  0  0  0
    5.3903   -0.6866   -3.3899 H   0  0  0  0  0
    6.3633    3.0624   -3.2725 H   0  0  0  0  0
    5.4417    1.9249   -2.2834 H   0  0  0  0  0
    8.4235    1.9510   -2.9488 H   0  0  0  0  0
    7.7359    2.1701   -1.3719 H   0  0  0  0  0
    2.9324    4.0598   -5.4710 H   0  0  0  0  0
    2.6066    0.2000   -6.8123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397293

>  <PubChem CID>
73353531

>  <Formula>
C22H29N5O

>  <Molecular Weight>
379.508000

>  <IUPAC Name>
2-[4-[6-(3-ethoxyphenyl)-3-methyl-6-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-1,3,5-triazine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)C2(C3C2CC(C3)C)N4CCN(CC4)C5=NC=NC=N5

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)C2(C3C2CC(C3)C)N4CCN(CC4)C5=NC=NC=N5

>  <InChI Std. ID>
InChI=1S/C22H29N5O/c1-3-28-18-6-4-5-17(13-18)22(19-11-16(2)12-20(19)22)27-9-7-26(8-10-27)21-24-14-23-15-25-21/h4-6,13-16,19-20H,3,7-12H2,1-2H3

>  <InChI Key>
ANPFSBYUHWCSQO-UHFFFAOYSA-N

