3323368
  -OEChem-03081913183D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.3026    1.3755    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -2.4010   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.5412    0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -0.3463    0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -0.0655    1.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8204   -0.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    1.0778    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -0.8676    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    1.8928   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    0.0266   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -1.2077   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.6636   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.7144    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.1163   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.1726    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.3904   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.4301   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.4602    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    1.1584    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.8744    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.8961    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    2.9331    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    1.8888   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -0.0025   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.3045    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -1.1343    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.1137   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.8442   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(N1CCOCC1)C1=CC2=NON=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2

> <INCHI_KEY>
KFRQROSRKSVROW-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O3

> <MOLECULAR_WEIGHT>
233.227

> <EXACT_MASS>
233.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.408505771815076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(morpholine-4-carbonyl)-2,1,3-benzoxadiazole

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.40276047699999973

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3241598837914301

> <JCHEM_POLAR_SURFACE_AREA>
68.46000000000001

> <JCHEM_REFRACTIVITY>
60.08110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(morpholine-4-carbonyl)-2,1,3-benzoxadiazole

> <JCHEM_VEBER_RULE>
0

$$$$