
 CHEMBL3220884

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.5165    0.9063   -0.4082 C   0  0  0  0  0
    4.8585    0.2643   -0.7981 C   0  0  0  0  0
    4.6333   -0.8067   -1.8809 C   0  0  0  0  0
    3.8940   -2.0405   -1.3931 C   0  0  0  0  0
    3.8632   -2.3922   -0.2178 O   0  0  0  0  0
    3.3465   -2.7624   -2.4504 N   0  0  0  0  0
    2.6489   -3.9437   -2.3881 C   0  0  0  0  0
    2.2165   -4.5515   -3.4356 N   0  0  0  0  0
    2.3805   -3.9981   -4.7724 C   0  0  0  0  0
    1.6804   -4.9070   -5.7834 C   0  0  0  0  0
    0.1716   -5.0001   -5.5303 C   0  0  0  0  0
   -0.5345   -5.8515   -6.5512 C   0  0  0  0  0
   -1.0771   -7.0860   -6.2056 C   0  0  0  0  0
   -1.7359   -7.8957   -7.0664 N   0  0  0  0  0
   -1.8599   -7.4561   -8.3360 C   0  0  0  0  0
   -1.3552   -6.2474   -8.7851 C   0  0  0  0  0
   -0.6842   -5.4344   -7.8763 C   0  0  0  0  0
    2.4136   -4.4982   -1.1790 N   0  0  0  0  0
    5.8518    1.3556   -1.2040 C   0  0  0  0  0
    6.3058    2.2591   -0.2262 C   0  0  0  0  0
    7.1977    3.2856   -0.5477 C   0  0  0  0  0
    7.6668    3.4190   -1.8505 C   0  0  0  0  0
    7.2408    2.5288   -2.8309 C   0  0  0  0  0
    6.3372    1.5104   -2.5125 C   0  0  0  0  0
    3.6324    1.6046    0.4278 H   0  0  0  0  0
    2.7869    0.1526   -0.0957 H   0  0  0  0  0
    3.0867    1.4660   -1.2469 H   0  0  0  0  0
    5.2748   -0.2308    0.0900 H   0  0  0  0  0
    5.5978   -1.1739   -2.2548 H   0  0  0  0  0
    4.0869   -0.3731   -2.7282 H   0  0  0  0  0
    3.4926   -2.3932   -3.3751 H   0  0  0  0  0
    3.4439   -3.9384   -5.0327 H   0  0  0  0  0
    1.9481   -2.9922   -4.8349 H   0  0  0  0  0
    2.1242   -5.9100   -5.7507 H   0  0  0  0  0
    1.8678   -4.5113   -6.7894 H   0  0  0  0  0
   -0.2774   -3.9989   -5.5393 H   0  0  0  0  0
   -0.0143   -5.4069   -4.5286 H   0  0  0  0  0
   -0.9992   -7.4724   -5.1924 H   0  0  0  0  0
   -2.3948   -8.1229   -9.0060 H   0  0  0  0  0
   -1.4842   -5.9446   -9.8177 H   0  0  0  0  0
   -0.2848   -4.4785   -8.2038 H   0  0  0  0  0
    2.9805   -4.1646   -0.4023 H   0  0  0  0  0
    2.2062   -5.4878   -1.1902 H   0  0  0  0  0
    5.9601    2.1731    0.8024 H   0  0  0  0  0
    7.5255    3.9800    0.2215 H   0  0  0  0  0
    8.3630    4.2146   -2.1016 H   0  0  0  0  0
    7.6096    2.6269   -3.8489 H   0  0  0  0  0
    6.0292    0.8490   -3.3165 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
 15 16  1  0  0  0
 15 39  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>
CHEMBL3220884

>  <PubChem CID>
90667426

>  <Formula>
C19H24N4O

>  <Molecular Weight>
324.428000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
BRGLCLCWSZIUEA-UHFFFAOYSA-N

