Mrv1572004221605132D          

 21 23  0  0  0  0            999 V2000
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13671

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2

> <INCHI_KEY>
QFVAWNPSRQWSDU-UHFFFAOYSA-N

> <FORMULA>
C17H18N2S2

> <MOLECULAR_WEIGHT>
314.47

> <EXACT_MASS>
314.091140936

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61917244224788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibenzyl-1,3,5-thiadiazinane-2-thione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.732377909999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.953975929105818

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noticin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulbentine

> <SYNONYMS>
Sulbentine

$$$$