5AP
  Mrv0541 02231215532D          

 27 29  0  0  0  0            999 V2000
    1.5485   -0.0062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -2.4812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    2.4688    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  8  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02004

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

> <INCHI_KEY>
RCJFINNFYUNFGH-UHFFFAOYSA-N

> <FORMULA>
C19H18Cl2N4O2

> <MOLECULAR_WEIGHT>
405.278

> <EXACT_MASS>
404.080681254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9759584180880484

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43863716658205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.156124067666666

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.768991473256563

> <JCHEM_PKA_STRONGEST_BASIC>
8.5944128072128

> <JCHEM_POLAR_SURFACE_AREA>
96.28000000000002

> <JCHEM_REFRACTIVITY>
118.92089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02004

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine

$$$$