OA5
  Mrv0541 02241214012D          

 18 19  0  0  0  0            999 V2000
   -3.9315   -0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    2.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08318

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(OCCOC2=CC=CC=C2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)

> <INCHI_KEY>
LRQXUZUFSOQMGU-UHFFFAOYSA-N

> <FORMULA>
C11H13N5O2

> <MOLECULAR_WEIGHT>
247.2532

> <EXACT_MASS>
247.106924685

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.16553534964320415

> <JCHEM_AVERAGE_POLARIZABILITY>
25.301485262767518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.7206165163333333

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.506548550374404

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20735677307692

> <JCHEM_PKA_STRONGEST_BASIC>
6.297482619533109

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
68.77580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

$$$$