AJB
  Mrv0541 02241213222D          

 23 25  0  0  0  0            999 V2000
   -1.8701    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -2.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -2.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    2.6938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.5143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07358

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NN=C1SC1=CC=C(N)C(=C1)C(=O)NC1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)

> <INCHI_KEY>
JEBOJMQHVUEKBE-UHFFFAOYSA-N

> <FORMULA>
C14H14N6OS2

> <MOLECULAR_WEIGHT>
346.431

> <EXACT_MASS>
346.06705048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4418579720787782e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05690212851118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.3783714729999996

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.038373382255624

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48750541603133

> <JCHEM_PKA_STRONGEST_BASIC>
1.836872742082937

> <JCHEM_POLAR_SURFACE_AREA>
98.72

> <JCHEM_REFRACTIVITY>
95.79019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07358

> <DRUG_GROUPS>
experimental

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

$$$$