Mrv1909 02092016542D          

 28 31  0  0  0  0            999 V2000
    1.9851   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    1.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3991    1.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10 14  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 17  1  0  0  0  0
  4 15  1  1  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 22  2  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
  5  4  1  0  0  0  0
 26 28  2  0  0  0  0
 14 16  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07778

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1

> <INCHI_KEY>
PCCSBWNGDMYFCW-QFIPXVFZSA-N

> <FORMULA>
C22H18N2O4

> <MOLECULAR_WEIGHT>
374.3893

> <EXACT_MASS>
374.126657074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.530137442126177e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33998373505621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.250625688333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257103833649687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690259035768601

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
104.08890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-famoxadone

> <SYNONYMS>
(−)-famoxadone; (S)-(−)-famoxadone; (S)-5-Methyl-5-(4-phenoxy-phenyl)-3-phenylamino-oxazolidine-2,4-dione

$$$$