
 CHEMBL3770342

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.7232   -0.7378    0.0797 C   0  0  0  0  0
    2.2382   -0.2420    1.4251 C   0  0  0  0  0
    2.6075    1.2407    1.3767 C   0  0  0  0  0
    3.5782    1.6009    0.2329 C   0  0  0  0  0
    3.0913    1.0118   -1.1090 C   0  0  0  0  0
    2.7344   -0.4714   -1.0279 C   0  0  0  0  0
    3.5222    3.0709    0.0824 N   0  0  0  0  0
    4.6347    3.6999    0.1568 C   0  0  0  0  0
    5.8101    3.1029    0.3993 N   0  0  0  0  0
    5.9149    1.7676    0.5819 C   0  0  0  0  0
    4.8920    0.9848    0.5317 N   0  0  0  0  0
    7.1723    1.2638    0.7626 N   0  0  0  0  0
    8.2536    1.8493    1.4518 C   0  0  0  0  0
    8.0916    2.8468    2.4220 C   0  0  0  0  0
    9.2053    3.4124    3.0476 C   0  0  0  0  0
   10.4925    2.9969    2.7189 C   0  0  0  0  0
   10.6666    2.0003    1.7616 C   0  0  0  0  0
    9.5537    1.4292    1.1375 C   0  0  0  0  0
    8.9596    4.7567    4.3542 Br  0  0  0  0  0
    4.6992    5.0451    0.0080 N   0  0  0  0  0
    0.7770   -0.2366   -0.1597 H   0  0  0  0  0
    1.5101   -1.8110    0.1365 H   0  0  0  0  0
    3.1109   -0.8334    1.7261 H   0  0  0  0  0
    1.4695   -0.4005    2.1910 H   0  0  0  0  0
    3.0378    1.5361    2.3420 H   0  0  0  0  0
    1.6812    1.8200    1.2653 H   0  0  0  0  0
    3.8588    1.1547   -1.8812 H   0  0  0  0  0
    2.2055    1.5629   -1.4529 H   0  0  0  0  0
    2.3227   -0.8004   -1.9888 H   0  0  0  0  0
    3.6395   -1.0653   -0.8517 H   0  0  0  0  0
    6.6482    3.5970    0.1385 H   0  0  0  0  0
    7.1745    0.2495    0.8181 H   0  0  0  0  0
    7.0962    3.1666    2.7194 H   0  0  0  0  0
   11.3604    3.4371    3.2029 H   0  0  0  0  0
   11.6682    1.6696    1.4964 H   0  0  0  0  0
    9.7109    0.6638    0.3805 H   0  0  0  0  0
    5.2217    5.5120    0.7396 H   0  0  0  0  0
    3.7575    5.4263   -0.0474 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 11  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3770342

>  <PubChem CID>
118464420

>  <Formula>
C14H18BrN5

>  <Molecular Weight>
336.237000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCC2(CC1)N=C(NC(=N2)NC3=CC(=CC=C3)Br)N

>  <Isomeric SMILES>
C1CCC2(CC1)N=C(NC(=N2)NC3=CC(=CC=C3)Br)N

>  <InChI Std. ID>
InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)

>  <InChI Key>
DDIYHVZHGLOJAJ-UHFFFAOYSA-N

