
 Ogerin

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9084   -0.1105   -0.3450 C   0  0  0  0  0
   -0.6647   -0.9928    0.7057 C   0  0  0  0  0
    0.6158   -1.5181    0.8992 C   0  0  0  0  0
    1.6713   -1.1618    0.0459 C   0  0  0  0  0
    1.4025   -0.2889   -1.0218 C   0  0  0  0  0
    0.1248    0.2412   -1.2094 C   0  0  0  0  0
    3.0446   -1.7779    0.2335 C   0  0  0  0  0
    4.0737   -0.8117   -0.0824 N   0  0  0  0  0
    5.3855   -1.2405   -0.0575 C   0  0  0  0  0
    6.2821   -0.2866    0.1364 N   0  0  0  0  0
    7.5580   -0.6682    0.0793 C   0  0  0  0  0
    7.9620   -1.9153   -0.1466 N   0  0  0  0  0
    6.9845   -2.7931   -0.3007 C   0  0  0  0  0
    5.6915   -2.5158   -0.2499 N   0  0  0  0  0
    7.3465   -4.1118   -0.4875 N   0  0  0  0  0
    8.5829    0.3891    0.2331 C   0  0  0  0  0
    8.2677    1.7014   -0.1949 C   0  0  0  0  0
    9.1807    2.7539   -0.1076 C   0  0  0  0  0
   10.4466    2.5242    0.4081 C   0  0  0  0  0
   10.7918    1.2474    0.8434 C   0  0  0  0  0
    9.8742    0.1762    0.7807 C   0  0  0  0  0
   10.3485   -1.1614    1.2981 C   0  0  0  0  0
   10.9069   -1.9284    0.2417 O   0  0  0  0  0
   -1.9047    0.2968   -0.4955 H   0  0  0  0  0
   -1.4753   -1.2770    1.3720 H   0  0  0  0  0
    0.7804   -2.2135    1.7193 H   0  0  0  0  0
    2.1943   -0.0172   -1.7181 H   0  0  0  0  0
   -0.0627    0.9226   -2.0353 H   0  0  0  0  0
    3.1033   -2.6592   -0.4167 H   0  0  0  0  0
    3.1599   -2.1053    1.2745 H   0  0  0  0  0
    4.0075    0.0774    0.3973 H   0  0  0  0  0
    6.6011   -4.7312   -0.2018 H   0  0  0  0  0
    8.2686   -4.2922   -0.1151 H   0  0  0  0  0
    7.2857    1.9105   -0.6201 H   0  0  0  0  0
    8.9000    3.7459   -0.4515 H   0  0  0  0  0
   11.1668    3.3356    0.4712 H   0  0  0  0  0
   11.7931    1.0823    1.2390 H   0  0  0  0  0
    9.5464   -1.7264    1.7822 H   0  0  0  0  0
   11.1208   -1.0275    2.0639 H   0  0  0  0  0
   10.2680   -1.8787   -0.4938 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
Ogerin

>  <PubChem CID>
56707820

>  <Formula>
C17H17N5O

>  <Molecular Weight>
307.357000

>  <IUPAC Name>
[2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl]methanol

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC2=NC(=NC(=N2)N)C3=CC=CC=C3CO

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC2=NC(=NC(=N2)N)C3=CC=CC=C3CO

>  <InChI Std. ID>
InChI=1S/C17H17N5O/c18-16-20-15(14-9-5-4-8-13(14)11-23)21-17(22-16)19-10-12-6-2-1-3-7-12/h1-9,23H,10-11H2,(H3,18,19,20,21,22)

>  <InChI Key>
MDGIEDNDSFMSLP-UHFFFAOYSA-N

