Mrv1909 12271902172D          

 23 24  0  0  0  0            999 V2000
    4.0034    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -0.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7982    1.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6633   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -2.3659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  3 22  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  1  0  0  0
  8  1  1  0  0  0  0
  9 14  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 19  1  0  0  0  0
 13  4  1  0  0  0  0
 10 14  1  6  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23  4  1  0  0  0  0
 21 10  1  0  0  0  0
 18 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05431

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05431

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MLN-977

$$$$