WRB
  Mrv0541 02231217212D          

 22 23  0  0  0  0            999 V2000
   -1.8217   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    0.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -0.9132    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04007

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
MPXYCOHVHSXSDC-UHFFFAOYSA-N

> <FORMULA>
C14H20BrN5O2

> <MOLECULAR_WEIGHT>
370.245

> <EXACT_MASS>
369.080037556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8048432214057648

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96302648511797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7561466539999997

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122912462061143

> <JCHEM_PKA_STRONGEST_BASIC>
7.627745013824958

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
87.52890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04007

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromo-WR99210

$$$$