Mrv0541 02241218522D
27 29 0 0 0 0 999 V2000
-0.5745 0.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2715 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7135 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -0.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 -0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 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
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
18 25 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
21 24 1 0 0 0 0
22 23 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016279
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22)
> <INCHI_KEY>
VKCKUXJIUMKEJF-UHFFFAOYSA-N
> <FORMULA>
C16H21NO10
> <MOLECULAR_WEIGHT>
387.3386
> <EXACT_MASS>
387.116545897
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
36.800608577162436
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
> <ALOGPS_LOGP>
-0.93
> <JCHEM_LOGP>
-1.6203039236666665
> <ALOGPS_LOGS>
-1.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.225055767197956
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.854570033787082
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922410492
> <JCHEM_POLAR_SURFACE_AREA>
156.17000000000002
> <JCHEM_REFRACTIVITY>
87.36319999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.89e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016279
> <GENERIC_NAME>
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
$$$$