Mrv0541 05061306552D
24 26 0 0 0 0 999 V2000
4.1801 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 3.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 3.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 5.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 6.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 6.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 2 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
10 3 2 0 0 0 0
10 4 1 0 0 0 0
11 8 1 0 0 0 0
12 7 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 5 1 0 0 0 0
17 12 2 0 0 0 0
18 6 1 0 0 0 0
18 12 1 0 0 0 0
19 8 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 10 1 0 0 0 0
23 16 1 0 0 0 0
24 11 1 0 0 0 0
24 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011104
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)
> <INCHI_KEY>
PVXWBKJKWJZGQJ-UHFFFAOYSA-N
> <FORMULA>
C16H20N2O6
> <MOLECULAR_WEIGHT>
336.3398
> <EXACT_MASS>
336.132136382
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
33.362203052209516
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.05
> <JCHEM_LOGP>
-0.7594530716666663
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.026588899150862
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176214129902075
> <JCHEM_PKA_STRONGEST_BASIC>
7.062451747832914
> <JCHEM_POLAR_SURFACE_AREA>
128.06
> <JCHEM_REFRACTIVITY>
82.3007
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011104
> <GENERIC_NAME>
Semilepidinoside A
$$$$