SD8
  Mrv0541 02241214092D          

 26 29  0  0  0  0            999 V2000
    1.4202    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -1.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    2.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    0.1086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08540

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CSC(=N1)N1CCN(CC1)C1=NC2=CC=CC=C2SC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3

> <INCHI_KEY>
AQJQFCRTSWIUCY-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O2S2

> <MOLECULAR_WEIGHT>
388.507

> <EXACT_MASS>
388.102767284

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.034476475294714114

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95800894177228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.273852456999999

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552759820047589

> <JCHEM_POLAR_SURFACE_AREA>
58.03

> <JCHEM_REFRACTIVITY>
107.38249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER

$$$$