Mrv0541 02241209032D
21 21 0 0 0 0 999 V2000
-3.5712 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -0.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 0.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -1.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 0.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
7 14 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013470
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2
> <INCHI_KEY>
MBHUNOHYVYVNIP-UHFFFAOYSA-N
> <FORMULA>
C12H20N2O7
> <MOLECULAR_WEIGHT>
304.2964
> <EXACT_MASS>
304.127051004
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
29.511605724554066
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <ALOGPS_LOGP>
-2.02
> <JCHEM_LOGP>
-4.596327548
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.090272546114242
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28345990869065
> <JCHEM_PKA_STRONGEST_BASIC>
0.3822068186018085
> <JCHEM_POLAR_SURFACE_AREA>
167.39000000000001
> <JCHEM_REFRACTIVITY>
68.91859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013470
> <GENERIC_NAME>
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine
$$$$