
  Mrv0541 02231218582D          

 19 18  0  0  1  0            999 V2000
   -1.2341   -0.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2376   -0.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.0275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    2.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004121

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)CCCC[C@H](CCS)SC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/t9-/m1/s1

> <INCHI_KEY>
RJCJWONCSKSHES-SECBINFHSA-N

> <FORMULA>
C12H21NO4S2

> <MOLECULAR_WEIGHT>
307.429

> <EXACT_MASS>
307.091199545

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.861049423013746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R)-7-carbamoyl-1-sulfanylheptan-3-yl]sulfanyl}-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.061330826

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.190901926454105

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.376388081756565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791148779299317

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
78.11989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3R)-7-carbamoyl-1-sulfanylheptan-3-yl]sulfanyl}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
