
 CHEMBL62529

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.3356   -1.7203    0.8956 C   0  0  0  0  0
    3.2495   -0.3375    0.4435 N   0  0  0  0  0
    4.1057    0.5391    1.2434 C   0  0  0  0  0
    5.2947    1.2072    0.5812 C   0  0  0  0  0
    5.1702    2.6478    0.1692 C   0  0  0  0  0
    4.0954    3.5400    0.1345 C   0  0  0  0  0
    2.6480    3.5330    0.5879 C   0  0  0  0  0
    1.7200    2.4297    0.2131 C   0  0  0  0  0
    1.5386    1.6558   -0.9193 C   0  0  0  0  0
    2.6373    1.0688   -1.7438 C   0  0  0  0  0
    3.2245   -0.2196   -1.0358 C   0  0  0  0  0
    0.2382    1.0720   -0.8149 C   0  0  0  0  0
   -0.6407    0.4186   -1.6983 C   0  0  0  0  0
   -1.4743   -0.5870   -1.2069 C   0  0  0  0  0
   -1.3704   -0.9798    0.1295 C   0  0  0  0  0
   -0.5888   -0.2721    1.0495 C   0  0  0  0  0
    0.1385    0.8173    0.5497 C   0  0  0  0  0
    0.9335    1.7713    1.1543 N   0  0  0  0  0
    4.6208    4.7432   -0.3216 N   0  0  0  0  0
    5.9850    4.7075   -0.4091 C   0  0  0  0  0
    6.9207    5.7123   -0.6580 C   0  0  0  0  0
    8.2796    5.3711   -0.6619 C   0  0  0  0  0
    8.6825    4.0501   -0.4606 C   0  0  0  0  0
    7.7286    3.0562   -0.2255 C   0  0  0  0  0
    6.3609    3.3839   -0.1704 C   0  0  0  0  0
    3.1940   -1.7850    1.9864 H   0  0  0  0  0
    4.3100   -2.1637    0.6507 H   0  0  0  0  0
    2.5463   -2.3360    0.4565 H   0  0  0  0  0
    4.5261   -0.0441    2.0752 H   0  0  0  0  0
    3.4968    1.2714    1.7770 H   0  0  0  0  0
    5.6719    0.6169   -0.2591 H   0  0  0  0  0
    6.1076    1.1774    1.3205 H   0  0  0  0  0
    2.1755    4.4498    0.1913 H   0  0  0  0  0
    2.6531    3.6616    1.6809 H   0  0  0  0  0
    3.4267    1.7993   -1.9324 H   0  0  0  0  0
    2.2457    0.7660   -2.7160 H   0  0  0  0  0
    2.5819   -1.0344   -1.3953 H   0  0  0  0  0
    4.2121   -0.4388   -1.4609 H   0  0  0  0  0
   -0.6329    0.6633   -2.7629 H   0  0  0  0  0
   -2.1400   -1.1072   -1.8809 H   0  0  0  0  0
   -1.9209   -1.8671    0.4629 H   0  0  0  0  0
   -0.4997   -0.5891    2.0689 H   0  0  0  0  0
    1.0382    1.8682    2.1658 H   0  0  0  0  0
    4.0748    5.5869   -0.4581 H   0  0  0  0  0
    6.6120    6.7554   -0.8231 H   0  0  0  0  0
    9.0288    6.1379   -0.8198 H   0  0  0  0  0
    9.7383    3.8006   -0.4716 H   0  0  0  0  0
    8.0566    2.0316   -0.0467 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 25  1  0  0  0
  5  6  2  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62529

>  <PubChem CID>
10830233

>  <Formula>
C22H23N3

>  <Molecular Weight>
329.447000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1CCC2=C(CC3=C(CC1)C4=CC=CC=C4N3)NC5=CC=CC=C25

>  <Isomeric SMILES>
CN1CCC2=C(CC3=C(CC1)C4=CC=CC=C4N3)NC5=CC=CC=C25

>  <InChI Std. ID>
InChI=1S/C22H23N3/c1-25-12-10-17-15-6-2-4-8-19(15)23-21(17)14-22-18(11-13-25)16-7-3-5-9-20(16)24-22/h2-9,23-24H,10-14H2,1H3

>  <InChI Key>
FPGUOUPJSRGOEB-UHFFFAOYSA-N

