Mrv0541 04051517092D          

 17 17  0  0  0  0            999 V2000
    4.5923   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -2.1268    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    2.4489   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3067   -3.3643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8219   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4   1   7  -1
M  RAD  1   4   2
M  END
> <DATABASE_ID>
M2MDB006348

> <DATABASE_NAME>
M2MDB

> <SMILES>
[N+]C(CCSCC1OC(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3H2,(H,13,14)/q+1/p-1

> <INCHI_KEY>
QUDMRZABJLFLCP-UHFFFAOYSA-M

> <FORMULA>
C9H14NO6S

> <MOLECULAR_WEIGHT>
264.27

> <EXACT_MASS>
264.054183349

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.516731805126057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-carboxylato-3-{[(3,4,5-trihydroxyoxolan-2-yl)methyl]sulfanyl}propyl)azaniumyl

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.862882262209279

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.308592212670076

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.626919858940398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6587446413644464

> <JCHEM_POLAR_SURFACE_AREA>
133.11

> <JCHEM_REFRACTIVITY>
68.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[(3,4,5-trihydroxyoxolan-2-yl)methyl]sulfanyl}propyl)ammonio

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24231

> <GENERIC_NAME>
S-ribosyl-L-homocysteine

$$$$