Mrv1909 12231902342D          

 19 20  0  0  0  0            999 V2000
    3.3306   -0.7917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07636

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC1=C(O)C2=C(SC=N2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3

> <INCHI_KEY>
PJALLUJRPFUWAF-UHFFFAOYSA-N

> <FORMULA>
C14H17NO3S

> <MOLECULAR_WEIGHT>
279.35

> <EXACT_MASS>
279.092914585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971328714876391

> <JCHEM_AVERAGE_POLARIZABILITY>
30.084566532499014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-heptyl-4-hydroxy-6,7-dihydro-1,3-benzothiazole-6,7-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.6927972670000004

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.458854445219162

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5580066156629476

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
74.64089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione

$$$$