LOI
  Mrv0541 02241213522D          

 24 26  0  0  0  0            999 V2000
   -1.5222   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -3.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -2.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    2.4016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08118

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=C(C=C(SC2=NN=CN2C)C=C1)C(=O)NC1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)

> <INCHI_KEY>
XRJAKERBMMBUGR-UHFFFAOYSA-N

> <FORMULA>
C15H16N6OS2

> <MOLECULAR_WEIGHT>
360.457

> <EXACT_MASS>
360.082700544

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.950778507108562e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23265859816101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6800755543333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.224167351276733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.456980382732942

> <JCHEM_PKA_STRONGEST_BASIC>
2.1161933448401844

> <JCHEM_POLAR_SURFACE_AREA>
84.72999999999999

> <JCHEM_REFRACTIVITY>
101.28359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

$$$$