Mrv1652310201622532D          

 42 47  0  0  1  0            999 V2000
   -5.3293   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -4.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -5.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -5.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -6.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -7.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -7.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9030   -7.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -6.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -6.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -8.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -9.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -4.6575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11847

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1

> <INCHI_KEY>
XWFCFMXQTBGXQW-GOSISDBHSA-N

> <FORMULA>
C29H29F2N3O8

> <MOLECULAR_WEIGHT>
585.561

> <EXACT_MASS>
585.192271232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.165492292452974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[4-({2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.0372033066666644

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.835146191081115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.060519595431377

> <JCHEM_PKA_STRONGEST_BASIC>
0.30881267921261546

> <JCHEM_POLAR_SURFACE_AREA>
140.08

> <JCHEM_REFRACTIVITY>
145.1625

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-6-fluoro-7-(4-{2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}-4-hydroxypiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11847

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cadazolid

> <SYNONYMS>
Cadazolid

$$$$