TRR
  Mrv0541 02231216422D          

 21 22  0  0  0  0            999 V2000
    2.0947    0.7105    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8092    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    0.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03125

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1

> <INCHI_KEY>
IEDVJHCEMCRBQM-UHFFFAOYSA-O

> <FORMULA>
C14H19N4O3

> <MOLECULAR_WEIGHT>
291.3257

> <EXACT_MASS>
291.145715494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9345394439839797

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106684974619235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418075

> <JCHEM_POLAR_SURFACE_AREA>
106.76

> <JCHEM_REFRACTIVITY>
81.6702

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03125

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

$$$$