Mrv1652305152103142D
23 24 0 0 1 0 999 V2000
-0.7145 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 0.4125 0.0000 C 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
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 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
-1.4289 -0.8250 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
0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 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
-0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 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
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 3 2 0 0 0 0
8 5 2 0 0 0 0
8 7 1 0 0 0 0
9 4 2 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
15 11 2 0 0 0 0
10 16 1 6 0 0 0
16 13 2 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
13 20 1 4 0 0 0
21 14 2 0 0 0 0
22 14 1 0 0 0 0
10 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0008359
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)C1=CC(O)=NC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O6/c17-11-5-8(7-3-1-2-4-9(7)15-11)13(20)16-10(14(21)22)6-12(18)19/h1-5,10H,6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t10-/m0/s1
> <INCHI_KEY>
BYSCNVOECWFNOS-JTQLQIEISA-N
> <FORMULA>
C14H12N2O6
> <MOLECULAR_WEIGHT>
304.258
> <EXACT_MASS>
304.069536114
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
28.210500778591268
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}butanedioic acid
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
1.7206488073333335
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.029199277032315
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.321072974119476
> <JCHEM_PKA_STRONGEST_BASIC>
0.8795302813909206
> <JCHEM_POLAR_SURFACE_AREA>
140.31
> <JCHEM_REFRACTIVITY>
73.3844
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.86e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}butanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$