WRA
  Mrv0541 02241214172D          

 24 25  0  0  0  0            999 V2000
   -1.7538   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    1.5576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -0.9174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -1.7424    0.0000 Cl  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  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08734

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

> <INCHI_KEY>
MJZJYWCQPMNPRM-UHFFFAOYSA-N

> <FORMULA>
C14H18Cl3N5O2

> <MOLECULAR_WEIGHT>
394.684

> <EXACT_MASS>
393.052607966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6118181967664186

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00096396859699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.799528057666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122904524762486

> <JCHEM_PKA_STRONGEST_BASIC>
7.268253501920432

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
94.3205

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$