
  Mrv0541 02231218512D          

 12 11  0  0  0  0            999 V2000
   12.3989   -8.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -9.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2239   -8.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614   -9.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2239   -7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989   -7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6364   -8.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489  -10.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239  -10.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614  -11.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -6.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614   -8.1762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000215

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=N)CCCCC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)

> <INCHI_KEY>
VLYUGYAKYZETRF-UHFFFAOYSA-N

> <FORMULA>
C8H17NOS2

> <MOLECULAR_WEIGHT>
207.357

> <EXACT_MASS>
207.075155551

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.767533674169556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-disulfanyloctanimidic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.438392507588704

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.850896014465793

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.676732176319095

> <JCHEM_PKA_STRONGEST_BASIC>
8.781980224833603

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
68.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrothioctamide

> <JCHEM_VEBER_RULE>
0

$$$$
