57340959
  -OEChem-09122318433D

 40 40  0     0  0  0  0  0  0999 V2000
   -1.1818   -3.2187   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    1.6210    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.4429    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    1.5687    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.5361   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.4506   -0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.4924   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    1.0195   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.7641   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    2.0811    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.7490    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.8769   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7969   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    1.4949   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    1.0748    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.0916   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -3.2941   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -3.4063    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    0.4601   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    0.3109    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.0056    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.2656   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    2.8138   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    2.6338    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    2.2779    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.5127   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    2.6219    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    2.4498    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    0.7855    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    2.2900   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    0.9719   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.5674   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    1.8172    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.3350    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -2.9223   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -3.2834    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -4.3351   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -3.9643    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -2.4523    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.9981    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FJNLCHNQVJVCPY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCNC1=NC(=NC(NCCC)=N1)N(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
FJNLCHNQVJVCPY-UHFFFAOYSA-N

> <FORMULA>
C11H22N6O

> <MOLECULAR_WEIGHT>
254.338

> <EXACT_MASS>
254.185509352

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9592227088829377

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19250093859212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-methoxy-N2-methyl-N4,N6-dipropyl-1,3,5-triazine-2,4,6-triamine

> <JCHEM_LOGP>
2.7061204919999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.227570897484014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.949349840460009

> <JCHEM_PKA_STRONGEST_BASIC>
1.5130681503965835

> <JCHEM_POLAR_SURFACE_AREA>
75.2

> <JCHEM_REFRACTIVITY>
86.56720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N2-methoxy-N2-methyl-N4,N6-dipropyl-1,3,5-triazine-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

$$$$