Mrv0541 08131209382D          

 20 21  0  0  0  0            999 V2000
    4.7579   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -3.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1868   -3.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6145   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -4.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1600   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462   -3.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -5.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -5.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.9427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -2.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -4.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  1  0  0  0
  9 20  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001127

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]12CS(=O)[C@@]([H])(CCCCC(O)=O)[C@@]1([H])NC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1

> <INCHI_KEY>
KCSKCIQYNAOBNQ-YBSFLMRUSA-N

> <FORMULA>
C10H16N2O4S

> <MOLECULAR_WEIGHT>
260.31

> <EXACT_MASS>
260.0830777

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406391678847616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3aR,6S,6aS)-2-hydroxy-5-oxo-1H,3aH,4H,6H,6aH-5λ⁴-thieno[3,4-d]imidazol-6-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.015660034810551

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.730582913845565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.581544965786889

> <JCHEM_PKA_STRONGEST_BASIC>
6.066921968708759

> <JCHEM_POLAR_SURFACE_AREA>
98.99000000000001

> <JCHEM_REFRACTIVITY>
62.109899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2-hydroxy-5-oxo-3H,3aH,4H,6H,6aH-5λ⁴-thieno[3,4-d]imidazol-4-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20288

> <GENERIC_NAME>
D-Biotin D-sulfoxide

$$$$