Mrv1652306031609512D          

 29 30  0  0  0  0            999 V2000
    2.9366   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045964

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCC(CN1C(=O)N=C(O)C(CC)(C2=CC=CC=C2)C1=O)OC(O)=N

> <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>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.073744240234845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-butoxy-3-(5-ethyl-4-hydroxy-2,6-dioxo-5-phenyl-1,2,5,6-tetrahydropyrimidin-1-yl)propan-2-yl]oxy}carboximidic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.8910737072658492

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4779903669270213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7200970541124

> <JCHEM_PKA_STRONGEST_BASIC>
11.569413656355637

> <JCHEM_POLAR_SURFACE_AREA>
132.51000000000002

> <JCHEM_REFRACTIVITY>
114.878

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
getril

> <JCHEM_VEBER_RULE>
0

> <NAME>
Febarbamate

> <CAS>
13246-02-1

$$$$