Mrv1652308011919542D
33 34 0 0 0 0 999 V2000
10013.101710014.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10015.959410015.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10016.674610015.3053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10017.387810015.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10018.101010015.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10018.816210015.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10017.387810016.5419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10011.676010013.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10010.245810014.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10011.676010016.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10010.245810015.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10015.245810015.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.531410015.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.816810015.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.816810014.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.531210014.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.245810014.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.674410015.7185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10010.960010015.3059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10010.960010014.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10011.674410014.0686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10012.388910014.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10012.388910015.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10009.531110015.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10008.816010015.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.531710014.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10010.246710013.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.532210012.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.391410012.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10010.962110012.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10012.392610012.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.105710013.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10019.530910015.3045 0.0000 C 0 0 0 0 0 0 0 0 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
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 15 1 0 0 0 0
12 2 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 23 1 0 0 0 0
22 23 1 0 0 0 0
22 1 1 1 0 0 0
21 8 1 6 0 0 0
20 9 1 6 0 0 0
19 11 1 1 0 0 0
18 10 1 6 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
9 27 1 0 0 0 0
27 28 1 0 0 0 0
8 29 1 0 0 0 0
29 31 1 0 0 0 0
27 30 2 0 0 0 0
29 32 2 0 0 0 0
4 7 2 0 0 0 0
6 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008637
> <DATABASE_NAME>
foodb
> <SMILES>
CCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1
> <INCHI_KEY>
WYFYRQBBNVSDHV-CDEOHPBMSA-N
> <FORMULA>
C22H29NO9S
> <MOLECULAR_WEIGHT>
483.532
> <EXACT_MASS>
483.156302221
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
49.69879351345427
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
2.582482312666666
> <ALOGPS_LOGS>
-4.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69198359790125
> <JCHEM_PKA_STRONGEST_BASIC>
-4.281671315053015
> <JCHEM_POLAR_SURFACE_AREA>
118.62
> <JCHEM_REFRACTIVITY>
118.37439999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008637
> <GENERIC_NAME>
N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)
$$$$