
 CHEMBL3771373

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.4519   -2.4296    2.3794 C   0  0  0  0  0
    2.7190   -2.0701    1.6610 C   0  0  0  0  0
    3.9524   -2.5355    2.1276 C   0  0  0  0  0
    5.1310   -2.2361    1.4374 C   0  0  0  0  0
    5.0971   -1.4909    0.2524 C   0  0  0  0  0
    3.8642   -1.0065   -0.1971 C   0  0  0  0  0
    2.6832   -1.3085    0.4884 C   0  0  0  0  0
    6.2662   -1.1528   -0.4685 N   0  0  0  0  0
    7.4145   -1.8982   -0.4807 C   0  0  0  0  0
    8.5770   -1.3440   -0.3944 N   0  0  0  0  0
    9.7542   -2.2449   -0.3910 C   0  0  0  0  0
   10.4196   -2.1326    0.9978 C   0  0  0  0  0
   11.0516   -0.7663    1.2593 C   0  0  0  0  0
   12.0313   -0.3860    0.1563 C   0  0  0  0  0
   11.3605   -0.4134   -1.2119 C   0  0  0  0  0
   10.7181   -1.7704   -1.4987 C   0  0  0  0  0
    9.5246   -3.6876   -0.6267 N   0  0  0  0  0
    8.3063   -4.0674   -0.7296 C   0  0  0  0  0
    7.2637   -3.2293   -0.6518 N   0  0  0  0  0
    7.9842   -5.3684   -0.9280 N   0  0  0  0  0
    1.6203   -2.4870    3.4599 H   0  0  0  0  0
    1.0832   -3.3975    2.0261 H   0  0  0  0  0
    0.6771   -1.6744    2.2111 H   0  0  0  0  0
    4.0071   -3.1289    3.0383 H   0  0  0  0  0
    6.0765   -2.5866    1.8462 H   0  0  0  0  0
    3.8115   -0.4111   -1.1059 H   0  0  0  0  0
    1.7351   -0.9431    0.0997 H   0  0  0  0  0
    6.4841   -0.1665   -0.3487 H   0  0  0  0  0
   11.2004   -2.8993    1.0943 H   0  0  0  0  0
    9.6839   -2.3448    1.7844 H   0  0  0  0  0
   11.5733   -0.7844    2.2230 H   0  0  0  0  0
   10.2696   -0.0015    1.3375 H   0  0  0  0  0
   12.8794   -1.0821    0.1633 H   0  0  0  0  0
   12.4373    0.6131    0.3498 H   0  0  0  0  0
   12.1033   -0.1911   -1.9870 H   0  0  0  0  0
   10.6020    0.3766   -1.2657 H   0  0  0  0  0
   10.1912   -1.7231   -2.4603 H   0  0  0  0  0
   11.5209   -2.5095   -1.6265 H   0  0  0  0  0
    6.3306   -3.6036   -0.6528 H   0  0  0  0  0
    7.3202   -5.5200   -1.6764 H   0  0  0  0  0
    8.8299   -5.9081   -1.0916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3771373

>  <PubChem CID>
2267399

>  <Formula>
C15H21N5

>  <Molecular Weight>
271.368000

>  <IUPAC Name>
4-N-(4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC2=NC3(CCCCC3)N=C(N2)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC2=NC3(CCCCC3)N=C(N2)N

>  <InChI Std. ID>
InChI=1S/C15H21N5/c1-11-5-7-12(8-6-11)17-14-18-13(16)19-15(20-14)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H4,16,17,18,19,20)

>  <InChI Key>
ATHVBUBNYPMQAA-UHFFFAOYSA-N

