Mrv1909 11111921562D          

 26 29  0  0  0  0            999 V2000
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   -3.8098   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    2.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -2.2016    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>
RPSZSAKYXPWBRR-PYCFMQQDSA-N

> <FORMULA>
C18H20N6OS

> <MOLECULAR_WEIGHT>
368.456

> <EXACT_MASS>
368.141929982

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40279298188695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[(2Z)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.6076975557861

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.257378999095971

> <JCHEM_PKA_STRONGEST_BASIC>
4.095663633422053

> <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>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-5-[(2Z)-2-{[4-(4-morpholinyl)phenyl]imino}-2,5-dihydro-4-pyrimidinyl]-1,3-thiazol-2-amine

$$$$