1548992
  Mrv0541 02241214202D          

 15 15  0  0  0  0            999 V2000
    2.8795   -0.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    2.3980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08805

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=S)NCCSCC1=C(C)NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
FPBPLBWLMYGIQR-UHFFFAOYSA-N

> <FORMULA>
C9H16N4S2

> <MOLECULAR_WEIGHT>
244.38

> <EXACT_MASS>
244.081637912

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44941323998952154

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18756668338624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.3414594026666662

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448074094595606

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.343453327401654

> <JCHEM_PKA_STRONGEST_BASIC>
6.911820796889857

> <JCHEM_POLAR_SURFACE_AREA>
52.74

> <JCHEM_REFRACTIVITY>
70.39529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metiamide

> <SYNONYMS>
Methiamide; Metiamida; Metiamide; Metiamidum

$$$$