15945880
  -OEChem-09132317223D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.3351   -0.0697    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    2.2137    1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.6248    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    0.1814   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.7830   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.2281    1.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.1802   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -2.5417   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -2.0135    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.0769   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8521   -1.0055   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    0.1722   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.2889    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    0.3509   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.3027    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.1787   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.6356   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.3355    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    1.9214   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -0.1833   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.8860   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.5566    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -3.4235   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -2.5835   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -1.7134    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -2.4982    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.4935   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -0.4780   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.2505   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.7709   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.8380   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.8723   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.7063    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    3.3327    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4591   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.9616   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    2.4524   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    3.2141    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.7684   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.4857    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.1328    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -1.8348    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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 23  1  0  0  0  0
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  9 26  1  0  0  0  0
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 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CN(O)C(N)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O4/c1-8-6-10-12(11(8)7-18(22)14(17)20)9(2)16(4-5-16)15(3,21)13(10)19/h6,21-22H,4-5,7H2,1-3H3,(H2,17,20)/t15-/m1/s1

> <INCHI_KEY>
VWMPVAZEBAKLFR-HNNXBMFYSA-N

> <FORMULA>
C16H20N2O4

> <MOLECULAR_WEIGHT>
304.346

> <EXACT_MASS>
304.142307132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016739491998143344

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04017159776197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-{[(6'R)-6'-hydroxy-2',4',6'-trimethyl-7'-oxo-6',7'-dihydrospiro[cyclopropane-1,5'-inden]-3'-yl]methyl}urea

> <JCHEM_LOGP>
0.04742690699999991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765646399704687

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142234306845642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7761831505140626

> <JCHEM_POLAR_SURFACE_AREA>
103.86000000000001

> <JCHEM_REFRACTIVITY>
82.44809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-[(6'R)-6'-hydroxy-2',4',6'-trimethyl-7'-oxospiro[cyclopropane-1,5'-inden]-3'-ylmethyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$