29083
  -OEChem-10051722063D

 25 26  0     0  0  0  0  0  0999 V2000
    0.6443   -1.6203    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -2.3313   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.0372    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.0553   -0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.4092    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    1.0802   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.7098   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.6160    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    0.2664   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -1.3791   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.6781   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.0029    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.3070    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.0326    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    0.5496    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.5484    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.7964   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.1191   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.5874   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    2.7266   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -2.0454    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.0639    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -0.3175    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.6767    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.8067   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CN1CC2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)

> <INCHI_KEY>
KYCBWEZLKCTALM-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O3

> <MOLECULAR_WEIGHT>
206.201

> <EXACT_MASS>
206.06914219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.900589984851365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)acetamide

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.11658138399999991

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.423153738885823

> <JCHEM_PKA_STRONGEST_BASIC>
-4.683859277658999

> <JCHEM_POLAR_SURFACE_AREA>
72.63000000000001

> <JCHEM_REFRACTIVITY>
52.12190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caroxazone

> <JCHEM_VEBER_RULE>
0

$$$$