Mrv1909 12231902322D          

 19 20  0  0  0  0            999 V2000
    0.5479   -0.8746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    0.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -1.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3136   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -2.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07866

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1

> <INCHI_KEY>
SBTHYUAUBLEDJY-HNNXBMFYSA-N

> <FORMULA>
C15H26N2OS

> <MOLECULAR_WEIGHT>
282.445

> <EXACT_MASS>
282.176584154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4015636219014364e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
32.796412096512604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.274599056666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.876116908990706

> <JCHEM_PKA_STRONGEST_BASIC>
0.3804966072262021

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
80.84179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-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>
DB07866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

$$$$