Mrv1652308242218562D
16 17 0 0 0 0 999 V2000
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 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
3.5724 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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
0.7145 -1.2375 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
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 2 0 0 0 0
7 13 1 0 0 0 0
3 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
2 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341106
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=C2N=CC=C(OS(O)(=O)=O)C2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5S/c11-7-3-1-2-6-8(15-16(12,13)14)4-5-10-9(6)7/h1-5,11H,(H,12,13,14)
> <INCHI_KEY>
XATLYKFSIMCCID-UHFFFAOYSA-N
> <FORMULA>
C9H7NO5S
> <MOLECULAR_WEIGHT>
241.22
> <EXACT_MASS>
241.004493503
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
20.821394377855444
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8-hydroxyquinolin-4-yl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.66
> <JCHEM_LOGP>
-1.4693921769059686
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.12179482350294
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3042379069831975
> <JCHEM_PKA_STRONGEST_BASIC>
6.091032892083076
> <JCHEM_POLAR_SURFACE_AREA>
96.72
> <JCHEM_REFRACTIVITY>
53.93290000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8-hydroxyquinolin-4-yl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$