Mrv0541 05041410142D
13 14 0 0 0 0 999 V2000
0.7145 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 0.8250 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
3.5724 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
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 N 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
5.0013 2.0625 0.0000 O 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
6 3 2 0 0 0 0
7 4 2 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 8 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 2 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245313
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)C1=NC2=CC=CC=C2N=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
> <INCHI_KEY>
UPUZGXILYFKSGE-UHFFFAOYSA-N
> <FORMULA>
C9H6N2O2
> <MOLECULAR_WEIGHT>
174.1561
> <EXACT_MASS>
174.042927446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
16.634587938582097
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
quinoxaline-2-carboxylic acid
> <ALOGPS_LOGP>
0.48
> <JCHEM_LOGP>
1.3425116036666667
> <ALOGPS_LOGS>
-2.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.541912478915486
> <JCHEM_PKA_STRONGEST_BASIC>
0.026602551037791522
> <JCHEM_POLAR_SURFACE_AREA>
63.08
> <JCHEM_REFRACTIVITY>
44.334599999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
quinoxaline-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$