MXA
  Mrv0541 02231217072D          

 24 26  0  0  0  0            999 V2000
   -1.7495   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03695

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
VJXSSYDSOJBUAV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008032451008627892

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37390805322165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4376591946666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.064832719703016

> <JCHEM_PKA_STRONGEST_BASIC>
2.6556569522820843

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
95.58149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03695

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02259; DB12918

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piritrexim

> <SYNONYMS>
Piritrexim

> <SALTS>
Piritrexim isethionate

$$$$