Mrv2104 05262316562D
22 22 0 0 0 0 999 V2000
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
6.4302 7.0125 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 6.1875 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
5.7158 4.9500 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
5.7158 5.7750 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 3.3000 0.0000 N 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
7.1447 7.4250 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
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
6.4302 4.5375 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
5.0013 6.1875 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
5 1 1 0 0 0 0
6 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
12 10 1 0 0 0 0
13 1 2 0 0 0 0
13 6 1 0 0 0 0
14 2 1 0 0 0 0
14 5 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
22 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338216
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO
> <INCHI_IDENTIFIER>
InChI=1/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2
> <INCHI_KEY>
NPWQIVOYGNUVEB-UHFFFAOYNA-N
> <FORMULA>
C12H20N2O8
> <MOLECULAR_WEIGHT>
320.298
> <EXACT_MASS>
320.121965612
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
30.874520180878605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <JCHEM_LOGP>
-5.311486008666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.55394244998986
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.010453040223432
> <JCHEM_PKA_STRONGEST_BASIC>
-0.16193864332434965
> <JCHEM_POLAR_SURFACE_AREA>
187.62
> <JCHEM_REFRACTIVITY>
70.25679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$