CO4
  Mrv0541 02231215582D          

 28 30  0  0  0  0            999 V2000
   -4.1824   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -1.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02104

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)CC1=C(C)C2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

> <INCHI_KEY>
PEGMMEYCSOZKIT-UHFFFAOYSA-N

> <FORMULA>
C19H24N6O3

> <MOLECULAR_WEIGHT>
384.4323

> <EXACT_MASS>
384.190988664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007578148925683204

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40205575204763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.020710878

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.059938116113926

> <JCHEM_PKA_STRONGEST_BASIC>
2.804751364927798

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
111.3487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02104

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine

$$$$