Mrv0541 05061310352D
21 21 0 0 0 0 999 V2000
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 2 2 0 0 0 0
7 3 1 0 0 0 0
8 1 1 0 0 0 0
9 4 1 0 0 0 0
9 8 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 3 2 0 0 0 0
13 6 1 0 0 0 0
14 2 1 0 0 0 0
14 7 2 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 10 1 0 0 0 0
20 11 1 0 0 0 0
21 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018101
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)C(O)CC1=CN=C(C=N1)C(O)C(O)C(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2
> <INCHI_KEY>
FBDICDJCXVZLIP-UHFFFAOYSA-N
> <FORMULA>
C12H20N2O7
> <MOLECULAR_WEIGHT>
304.2964
> <EXACT_MASS>
304.127051004
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
30.04974155368892
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <ALOGPS_LOGP>
-2.00
> <JCHEM_LOGP>
-4.596327548
> <ALOGPS_LOGS>
-1.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.093709685773781
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.293576334560576
> <JCHEM_PKA_STRONGEST_BASIC>
0.4240391769749681
> <JCHEM_POLAR_SURFACE_AREA>
167.39000000000001
> <JCHEM_REFRACTIVITY>
68.91859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018101
> <GENERIC_NAME>
Deoxyfructosazine
$$$$