Mrv1909 01012023492D          

 29 30  0  0  0  0            999 V2000
    2.8840   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -1.3691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -1.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -2.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -0.1316    0.0000 C   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  1  0  0  0  0
  2  7  2  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  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13303

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOCC(CN1C(=O)NC(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)

> <INCHI_KEY>
QHZQILHUJDRDAI-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O6

> <MOLECULAR_WEIGHT>
405.451

> <EXACT_MASS>
405.189985601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2905922924129422

> <JCHEM_AVERAGE_POLARIZABILITY>
41.889373715262394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl carbamate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.3841746346666657

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.121288568356738

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387611820757996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1412603847429645

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
103.35079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Febarbamate

> <SYNONYMS>
Febarbamate; Febarbamato; Febarbamatum; Phebarbamate; Phenobamate

> <INTERNATIONAL_BRANDS>
G-Tril; Getril; Solium; Tymium

$$$$