Mrv1909 03162001362D          

 18 19  0  0  0  0            999 V2000
    0.3833   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -0.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -2.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00111

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

> <INCHI_KEY>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O4

> <MOLECULAR_WEIGHT>
248.2347

> <EXACT_MASS>
248.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4269231730218076

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60993701188469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.1027648063333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.46816944131864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.134754971559856

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9590235956262205

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
61.7272

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethyl eletriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00111

> <NAME>
p-Hydroxyphenobarbital

> <CAS_NUMBER>
379-34-0

> <UNII>
RF9R6T1NUN

$$$$