DTM
  Mrv0541 02231216332D          

 27 29  0  0  0  0            999 V2000
   -4.2302   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    0.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  2 22  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 24  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  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 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02919

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

> <INCHI_KEY>
PUOZHLHNKHRTOW-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3

> <MOLECULAR_WEIGHT>
370.4057

> <EXACT_MASS>
370.1753386

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011491772098810586

> <JCHEM_AVERAGE_POLARIZABILITY>
37.795090671409284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.507289488666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083320465149118

> <JCHEM_PKA_STRONGEST_BASIC>
3.0472776241074624

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
106.30749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02919

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01286

> <DRUG_GROUPS>
experimental

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

$$$$