BTZ
  Mrv0541 02241213282D          

 21 22  0  0  0  0            999 V2000
   -5.1984   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -0.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 17  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07499

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCCCCNC(=O)C1=CSC(=N1)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)

> <INCHI_KEY>
InChIKey=VSIFMASDYAMOAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98823411802458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
324.082700544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.6081864879999999

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
324.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.620258135826138

> <JCHEM_PKA_STRONGEST_BASIC>
11.97277115056467

> <JCHEM_POLAR_SURFACE_AREA>
116.78

> <JCHEM_REFRACTIVITY>
102.98189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide

$$$$