Mrv1652310201622372D          

 27 29  0  0  0  0            999 V2000
   -1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11654

> <DATABASE_NAME>
drugbank

> <SMILES>
COCN1C(=O)N(COC)C(=O)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

> <INCHI_KEY>
RRFBTKHQZRCRSS-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O5

> <MOLECULAR_WEIGHT>
368.389

> <EXACT_MASS>
368.137221752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76910889729729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.669168435

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910121317235181

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
96.61920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(methoxymethyl)-5,5-diphenyl-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11654

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
T-2000

$$$$