Mrv1909 11191923272D          

 21 22  0  0  0  0            999 V2000
    2.6817   -0.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -2.1806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    1.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -1.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    2.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  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>
VSIFMASDYAMOAN-UHFFFAOYSA-N

> <FORMULA>
C12H16N6OS2

> <MOLECULAR_WEIGHT>
324.425

> <EXACT_MASS>
324.082700544

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.418407736919896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(diaminomethylidene)amino]butyl}-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.5542531546666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.619440282718042

> <JCHEM_PKA_STRONGEST_BASIC>
11.205970530529232

> <JCHEM_POLAR_SURFACE_AREA>
119.28

> <JCHEM_REFRACTIVITY>
92.68910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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

$$$$