
 CHEMBL3220886

 48 49  0  0  0  0  0  0  0  0999 V2000
    6.7127   -0.3717   -0.8282 C   0  0  0  0  0
    5.3986    0.1025   -1.4698 C   0  0  0  0  0
    4.1724   -0.5270   -0.7747 C   0  0  0  0  0
    4.1071   -2.0382   -0.9020 C   0  0  0  0  0
    4.8504   -2.7730   -0.2527 O   0  0  0  0  0
    3.1083   -2.5019   -1.7441 N   0  0  0  0  0
    2.8903   -3.8121   -2.0977 C   0  0  0  0  0
    1.8742   -4.2081   -2.7740 N   0  0  0  0  0
    0.8156   -3.3339   -3.2514 C   0  0  0  0  0
    0.1496   -3.9768   -4.4746 C   0  0  0  0  0
   -0.4053   -5.3887   -4.2500 C   0  0  0  0  0
   -1.6475   -5.4383   -3.3991 C   0  0  0  0  0
   -1.5603   -5.6248   -2.0180 C   0  0  0  0  0
   -2.7326   -5.6813   -1.2789 C   0  0  0  0  0
   -3.9669   -5.5658   -1.8140 N   0  0  0  0  0
   -4.0289   -5.3866   -3.1507 C   0  0  0  0  0
   -2.9149   -5.3117   -3.9736 C   0  0  0  0  0
    3.7865   -4.7478   -1.7063 N   0  0  0  0  0
    5.3800    1.6346   -1.4937 C   0  0  0  0  0
    6.3037    2.3144   -2.3097 C   0  0  0  0  0
    6.3645    3.7106   -2.3269 C   0  0  0  0  0
    5.4877    4.4565   -1.5457 C   0  0  0  0  0
    4.5542    3.8051   -0.7460 C   0  0  0  0  0
    4.5042    2.4075   -0.7151 C   0  0  0  0  0
    7.5888    0.0751   -1.3124 H   0  0  0  0  0
    6.8362   -1.4550   -0.9167 H   0  0  0  0  0
    6.7540   -0.1057    0.2338 H   0  0  0  0  0
    5.3911   -0.2348   -2.5165 H   0  0  0  0  0
    3.2503   -0.0958   -1.1854 H   0  0  0  0  0
    4.1692   -0.2993    0.2992 H   0  0  0  0  0
    2.4564   -1.8274   -2.1101 H   0  0  0  0  0
    1.1959   -2.3573   -3.5664 H   0  0  0  0  0
    0.0793   -3.1683   -2.4572 H   0  0  0  0  0
    0.8974   -4.0354   -5.2737 H   0  0  0  0  0
   -0.6454   -3.3136   -4.8346 H   0  0  0  0  0
    0.3606   -6.0510   -3.8283 H   0  0  0  0  0
   -0.6455   -5.8230   -5.2304 H   0  0  0  0  0
   -0.5987   -5.7282   -1.5256 H   0  0  0  0  0
   -2.7065   -5.8288   -0.2034 H   0  0  0  0  0
   -5.0317   -5.3050   -3.5598 H   0  0  0  0  0
   -3.0391   -5.1714   -5.0420 H   0  0  0  0  0
    4.3747   -4.4929   -0.9133 H   0  0  0  0  0
    3.4235   -5.6916   -1.6887 H   0  0  0  0  0
    7.0046    1.7578   -2.9275 H   0  0  0  0  0
    7.1027    4.2152   -2.9468 H   0  0  0  0  0
    5.5353    5.5421   -1.5555 H   0  0  0  0  0
    3.8675    4.3850   -0.1339 H   0  0  0  0  0
    3.7716    1.9494   -0.0577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220886

>  <PubChem CID>
90667428

>  <Formula>
C19H24N4O

>  <Molecular Weight>
324.428000

>  <IUPAC Name>
3-phenyl-N-[N'-(3-pyridin-4-ylpropyl)carbamimidoyl]butanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC(=O)NC(=NCCCC1=CC=NC=C1)N)C2=CC=CC=C2

>  <Isomeric SMILES>
CC(CC(=O)NC(=NCCCC1=CC=NC=C1)N)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H24N4O/c1-15(17-7-3-2-4-8-17)14-18(24)23-19(20)22-11-5-6-16-9-12-21-13-10-16/h2-4,7-10,12-13,15H,5-6,11,14H2,1H3,(H3,20,22,23,24)

>  <InChI Key>
BZTLHEUBSUYQTK-UHFFFAOYSA-N

