41A
  Mrv0541 02241213112D          

 18 20  0  0  0  0            999 V2000
    2.3257   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.6134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07073

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC2=C(SC(=N2)N2CCOCC2)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

> <INCHI_KEY>
DZXMARZBAUMWLK-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O2S

> <MOLECULAR_WEIGHT>
266.359

> <EXACT_MASS>
266.10889852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5050856681737763e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78185576484582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1071324586666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.540036988660013

> <JCHEM_PKA_STRONGEST_BASIC>
1.1776453631705903

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
70.89550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

$$$$