Mrv1652306172222002D
29 31 0 0 1 0 999 V2000
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 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
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 2 1 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
14 9 2 0 0 0 0
15 9 1 0 0 0 0
17 14 1 0 0 0 0
17 16 2 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 0 0 0 0
19 10 1 0 0 0 0
19 14 1 0 0 0 0
20 6 1 0 0 0 0
21 8 2 0 0 0 0
11 22 1 1 0 0 0
12 23 1 1 0 0 0
13 24 1 6 0 0 0
25 15 2 0 0 0 0
26 16 1 0 0 0 0
11 27 1 1 0 0 0
12 28 1 1 0 0 0
13 29 1 6 0 0 0
M CHG 1 18 -1
M END
> <DATABASE_ID>
MMDBc0055627
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C(O)[N-]C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1
> <INCHI_KEY>
YUTUUCYDXGWRNU-XQQFMLRXSA-M
> <FORMULA>
C16H16N3O7
> <MOLECULAR_WEIGHT>
362.319
> <EXACT_MASS>
362.099373447
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
34.17827664591092
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H,4H,8H,10H-pyrimido[4,5-b]quinolin-3-ide
> <JCHEM_LOGP>
-2.0927302209999996
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.069878094906116
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.707098897734296
> <JCHEM_PKA_STRONGEST_BASIC>
-0.13560240391066103
> <JCHEM_POLAR_SURFACE_AREA>
160.12
> <JCHEM_REFRACTIVITY>
100.29359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pyrimido[4,5-b]quinolin-3-ide
> <JCHEM_VEBER_RULE>
0
$$$$