Mrv0541 05061306152D
27 28 0 0 0 0 999 V2000
-3.5129 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 0.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0852 1.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 3.1858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.7997 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -1.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -2.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -3.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -2.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5142 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
11 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008636
> <DATABASE_NAME>
foodb
> <SMILES>
CCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)
> <INCHI_KEY>
NZQNGCULBWTLGQ-UHFFFAOYSA-N
> <FORMULA>
C18H25NO7S
> <MOLECULAR_WEIGHT>
399.459
> <EXACT_MASS>
399.135172849
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
41.32973797028549
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
1.7002314919999995
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.260564082144649
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691865181857384
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075
> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002
> <JCHEM_REFRACTIVITY>
100.07140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008636
> <GENERIC_NAME>
Niaziminin B
$$$$