6257
  -OEChem-12141917313D

 29 30  0     1  0  0  0  0  0999 V2000
    2.8214   -0.6855   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.5204   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.0147   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.9119   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    0.6317    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -1.2832    0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196   -0.2291    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -1.6741    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    0.3877   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.4763   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    0.7442   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -1.6657   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.7758    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -1.6342   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -0.4134    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.1161    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -2.1735    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    0.3673    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -0.6443    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -2.1187    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -2.4063   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.3912    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -2.6344   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.6858    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -2.5593   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.3900    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    3.1528    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    3.2754   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    3.9444    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCC2CNC(=O)O2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)

> <INCHI_KEY>
ZMNSRFNUONFLSP-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0847947973578185e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.221618331519075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.1872993416666664

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.680935167058985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605682389181812

> <JCHEM_POLAR_SURFACE_AREA>
56.79

> <JCHEM_REFRACTIVITY>
55.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$