93086
  -OEChem-12102015463D

 23 23  0     0  0  0  0  0  0999 V2000
    0.7799    0.4227   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -2.5831   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.0048    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.7228   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.3015    1.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.5810   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.5154    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    1.8609   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.3318    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.0444    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    0.9481    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    1.1096    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -1.8596    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.3427    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    2.7237   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.1783    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    3.0405    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.0910    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    2.0967   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.2033    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.7211    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -3.2267    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.5255    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=C(OCC(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)

> <INCHI_KEY>
RLISWLLILOTWGG-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998143349834029

> <JCHEM_AVERAGE_POLARIZABILITY>
18.278096618487844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carbamoylphenoxy)acetic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.14419815299999997

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.687899894010368

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269294237039767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9397051103666652

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
47.684200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$