3083688
  -OEChem-03292112003D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.5433    1.3914   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.2761   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.1272    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3131   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.5508   -1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -0.8190    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.2673    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    0.7370    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    0.4023   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6062    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.0814    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.9367   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -1.9409   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.6256    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.1349   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.7338   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.7621    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.4196    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -2.9882   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.6258   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.6178    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.0781    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    3.0018   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    2.9218    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    3.3870   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -2.2447   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    0.8095   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03318

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LOODYTDRRBLQNH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(O)C=CC(=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

> <INCHI_KEY>
LOODYTDRRBLQNH-UHFFFAOYSA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.2

> <EXACT_MASS>
225.063722458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04973888021587447

> <JCHEM_AVERAGE_POLARIZABILITY>
21.450835103188453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.06430889699999963

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.963353138875677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1036807051501487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2739354857677234

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
54.56180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$