PRD
  Mrv0541 02231216182D          

 25 27  0  0  0  0            999 V2000
    2.2292    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02583

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CN(C)C2=CC3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
HZTFNSCZLJLPEO-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O2

> <MOLECULAR_WEIGHT>
340.3797

> <EXACT_MASS>
340.164773914

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011491674346836712

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40824829987895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6649607543333327

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083316078296793

> <JCHEM_PKA_STRONGEST_BASIC>
3.0472190258019407

> <JCHEM_POLAR_SURFACE_AREA>
112.41000000000001

> <JCHEM_REFRACTIVITY>
99.8443

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02583

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

$$$$