Mrv1533005141521402D
21 21 0 0 0 0 999 V2000
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 4 0 0 0
7 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
11 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030515
> <DATABASE_NAME>
foodb
> <SMILES>
CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3
> <INCHI_KEY>
WILLOUKDISBKTQ-UHFFFAOYSA-N
> <FORMULA>
C12H23NO6S2
> <MOLECULAR_WEIGHT>
341.44
> <EXACT_MASS>
341.096679813
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
35.23126480948609
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.44
> <JCHEM_LOGP>
-0.32397020433333307
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.57614934261279
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.648940407859007
> <JCHEM_PKA_STRONGEST_BASIC>
0.8873992544393889
> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002
> <JCHEM_REFRACTIVITY>
81.8705
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030515
> <GENERIC_NAME>
4-methylthiobutyldesulfoglucosinolate
$$$$