Mrv2104 03172209202D          

 12 12  0  0  0  0            999 V2000
    2.0265    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002401

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CNC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)

> <INCHI_KEY>
KSPQDMRTZZYQLM-UHFFFAOYSA-N

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.136

> <EXACT_MASS>
169.037507709

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997798642579997

> <JCHEM_AVERAGE_POLARIZABILITY>
15.360855300129973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(furan-2-yl)formamido]acetic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.4142078716666666

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.098908011041576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.342943262402008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9694270763558905

> <JCHEM_POLAR_SURFACE_AREA>
79.54

> <JCHEM_REFRACTIVITY>
38.5086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furoylglycine

> <JCHEM_VEBER_RULE>
0

$$$$