Mrv2104 05262317222D
8 8 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
8 5 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338309
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1NC(C)SCS1
> <INCHI_IDENTIFIER>
InChI=1/C5H11NS2/c1-4-6-5(2)8-3-7-4/h4-6H,3H2,1-2H3
> <INCHI_KEY>
SORBXLXSXNAVRV-UHFFFAOYNA-N
> <FORMULA>
C5H11NS2
> <MOLECULAR_WEIGHT>
149.27
> <EXACT_MASS>
149.033291706
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
16.14562295122667
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,6-dimethyl-1,3,5-dithiazinane
> <JCHEM_LOGP>
1.1844748006666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.869864615466587
> <JCHEM_POLAR_SURFACE_AREA>
12.03
> <JCHEM_REFRACTIVITY>
41.548500000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-1,3,5-dithiazinane
> <JCHEM_VEBER_RULE>
1
$$$$