COQ
  Mrv0541 02231217202D          

 25 27  0  0  0  0            999 V2000
   -3.8189   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03987

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=C1

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

> <INCHI_KEY>
XWCCXDBXMCTZPW-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>
0.0011491772198921346

> <JCHEM_AVERAGE_POLARIZABILITY>
35.156729867804444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6649607543333327

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083320466296968

> <JCHEM_PKA_STRONGEST_BASIC>
3.047277640166503

> <JCHEM_POLAR_SURFACE_AREA>
112.41

> <JCHEM_REFRACTIVITY>
99.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03987

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

$$$$