71945
  -OEChem-02162415163D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.1006   -0.0043    0.0428 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.0178   -0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.0484    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.3089   -0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.0229   -0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.3338   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.1997    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.2279    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2622   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.3367   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.0585   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.2254    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -2.1029   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.3115    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.6111   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -0.0196   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RJGYJMFQWGPBGM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
O=S1(=O)CCNCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2S/c6-8(7)2-1-4-3-5-8/h4-5H,1-3H2

> <INCHI_KEY>
RJGYJMFQWGPBGM-UHFFFAOYSA-N

> <FORMULA>
C3H8N2O2S

> <MOLECULAR_WEIGHT>
136.17

> <EXACT_MASS>
136.03064868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999981014650013

> <JCHEM_AVERAGE_POLARIZABILITY>
12.14972138840739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1lambda6,2,4-thiadiazinane-1,1-dione

> <JCHEM_LOGP>
-1.5852116486666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.522449979054107

> <JCHEM_PKA_STRONGEST_BASIC>
5.721572130130398

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
28.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1lambda6,2,4-thiadiazinane-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$