Mrv1652303102016502D          

 26 28  0  0  1  0            999 V2000
   12.4981  -16.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -16.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -17.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4981  -17.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2126  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -17.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -17.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -18.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -18.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -19.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -20.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -19.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -18.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -21.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6415  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0705  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836  -18.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7836  -19.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -18.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -18.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -17.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3546  -17.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096023

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3N=C(C=C(O)C3=CC=C2)C(O)=O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO9/c18-5-10-12(20)13(21)14(22)16(26-10)25-9-3-1-2-6-8(19)4-7(15(23)24)17-11(6)9/h1-4,10,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t10-,12+,13+,14+,16-/m1/s1

> <INCHI_KEY>
MYFHOUJDPFBJLH-XGJKELJWSA-N

> <FORMULA>
C16H17NO9

> <MOLECULAR_WEIGHT>
367.3075

> <EXACT_MASS>
367.090331147

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99836803464858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.7008650316666662

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.393430559830419

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8727837250754455

> <JCHEM_PKA_STRONGEST_BASIC>
4.087455684224436

> <JCHEM_POLAR_SURFACE_AREA>
169.79999999999998

> <JCHEM_REFRACTIVITY>
82.9697

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-{[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096023

> <GENERIC_NAME>
Xanthurenate-8-O-beta-D-glucoside

$$$$