Mrv2104 06072104342D          

 15 15  0  0  0  0            999 V2000
   -0.8928    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.5131    0.0000 O   0  0  0  0  0  0  0  0  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
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001894

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CNC(=O)C1=CC=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO6/c10-6(11)3-9-7(12)4-1-2-5(15-4)8(13)14/h1-2H,3H2,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
BMLDRTOFHSQTSR-UHFFFAOYSA-N

> <FORMULA>
C8H7NO6

> <MOLECULAR_WEIGHT>
213.145

> <EXACT_MASS>
213.027336949

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999820556116504

> <JCHEM_AVERAGE_POLARIZABILITY>
18.627587464434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(carboxymethyl)carbamoyl]furan-2-carboxylic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.83662384

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3754693201203088

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7729618646070904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1890821666688143

> <JCHEM_POLAR_SURFACE_AREA>
116.84000000000002

> <JCHEM_REFRACTIVITY>
45.642300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethylcarbamoyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$