Mrv1533005141521412D
23 23 0 0 0 0 999 V2000
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 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
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 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 4 0 0 0
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 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
20 22 1 0 0 0 0
22 23 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030603
> <DATABASE_NAME>
foodb
> <SMILES>
CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO
> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3
> <INCHI_KEY>
RTWFLPZWHKDFBK-UHFFFAOYSA-N
> <FORMULA>
C14H27NO6S2
> <MOLECULAR_WEIGHT>
369.49
> <EXACT_MASS>
369.127979941
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
39.524805262571334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.5651671256666666
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.576111198414488
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618817967974309
> <JCHEM_PKA_STRONGEST_BASIC>
0.9929570271446668
> <JCHEM_POLAR_SURFACE_AREA>
122.74000000000002
> <JCHEM_REFRACTIVITY>
91.0725
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(hydroxyimino)-7-(methylsulfanyl)heptyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030603
> <GENERIC_NAME>
6-methylthiohexyldesulfoglucosinolate
$$$$