Mrv1572004221605402D          

 15 14  0  0  0  0            999 V2000
   -0.7145    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019385

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(O)=O.CN(C)C1CSSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)

> <INCHI_KEY>
ICTQUFQQEYSGGJ-UHFFFAOYSA-N

> <FORMULA>
C7H13NO4S3

> <MOLECULAR_WEIGHT>
271.36

> <EXACT_MASS>
271.000671425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.584621844871524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3424894573333335

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.07245377906516

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
48.7885

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalic acid; thiocyclam

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thiocyclam oxalate

> <CAS>
31895-22-4

> <SYNONYMS>
N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid

$$$$