MTZ
  Mrv0541 02241213562D          

 26 29  0  0  0  0            999 V2000
   -0.3270    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    2.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -0.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.4978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -4.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -4.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -4.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08219

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(N)=N1)C1=N\C(=N\C2=CC=C(C=C2)N2CCOCC2)N=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+

> <INCHI_KEY>
InChIKey=RPSZSAKYXPWBRR-RELWKKBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22227561464053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.141929982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N6OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.021409710666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
368.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.402993430966863

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27994417951964

> <JCHEM_PKA_STRONGEST_BASIC>
4.313444238148747

> <JCHEM_POLAR_SURFACE_AREA>
88.46

> <JCHEM_REFRACTIVITY>
105.34270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE

$$$$