THZ
  Mrv0541 02241214132D          

 21 22  0  0  0  0            999 V2000
   -1.1420   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -1.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.5944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2869   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4 12  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5 21  1  6  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  7  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08624

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCCNC(N)=N)C(=O)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MAJHCCQPIDXPAN-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.443783472092907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
291.115380881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.783058467

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
291.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.51555701319581

> <JCHEM_PKA_STRONGEST_BASIC>
11.999296693360037

> <JCHEM_POLAR_SURFACE_AREA>
117.88000000000001

> <JCHEM_REFRACTIVITY>
88.28810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZOTHIAZOLE

$$$$