9905233
  -OEChem-12261921173D

 42 43  0     1  0  0  0  0  0999 V2000
   -8.1136    0.6088   -1.0049 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -1.3113   -0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -0.2604    1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.1713    1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.3894   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    0.2010    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.5206    0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.5640    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5628    0.8971    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    0.9105    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.4169   -0.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2174   -1.0267    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.9794   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -0.0441    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.4407   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -2.0081    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -1.1071   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.9900   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    1.1194    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -0.7690   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    1.3403    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8955    0.3962   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.3630   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.7435    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.1806   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    1.5768    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.7671   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.9445    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.2997   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.0890    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.9199   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.9889   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.1783    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -1.5535   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -1.0227   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -1.9229   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.8573    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447   -1.5066   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    2.2474    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.1678    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    2.4948    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.4315   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 40  1  0  0  0  0
  5 23  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  3  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](COC2=CC=C(F)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1

> <INCHI_KEY>
YANONWCPCKIWEC-CABCVRRESA-N

> <FORMULA>
C16H19FN2O4

> <MOLECULAR_WEIGHT>
322.336

> <EXACT_MASS>
322.132885263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.840273465122149e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75221467864342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_LOGP>
1.8842733179999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501472734304503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166299391663256

> <JCHEM_POLAR_SURFACE_AREA>
85.02000000000001

> <JCHEM_REFRACTIVITY>
81.8158

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2S,5S)-5-(4-fluorophenoxymethyl)oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

$$$$