601
  Mrv0541 02231214482D          

 24 26  0  0  1  0            999 V2000
    2.0883   -2.0559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -4.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8498    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    4.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00601

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
TYZROVQLWOKYKF-ZDUSSCGKSA-N

> <FORMULA>
C16H20FN3O4

> <MOLECULAR_WEIGHT>
337.3461

> <EXACT_MASS>
337.143784348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.695937401065587e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06220948317764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6366636523333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853722188543792

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1580317735764947

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
84.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00601

> <SECONDARY_ACCESSION_NUMBERS>
APRD01073; DB08769

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Linezolid

> <SYNONYMS>
Linezolid; Linezolide; Linezolidum; N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide

> <PRODUCTS>
Apo-linezolid; Jamp Linezolid; Linezolid; Linezolid Injection; Linezolid Intravenous Injection; Linezolid Tablets; Novo-linezolid; Sandoz Linezolid; Zyvox; Zyvoxam; Zyvoxam 600 mg

> <INTERNATIONAL_BRANDS>
Antizolid; Linosept; Linozid; Lizbid; Lizemox; Lizolid; Xolid; Zenix; Zizolid; Zodlin; Zolinid; Zyvoxid

$$$$