Mrv1652306031606342D          

 31 35  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    5.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    4.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    4.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    3.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    4.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    5.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    2.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043079

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OC(CN2C(=O)C3=CC=CC=C3C2=O)CN1C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2

> <INCHI_KEY>
KUQNYAUTIWQAKY-UHFFFAOYSA-N

> <FORMULA>
C22H19N3O6

> <MOLECULAR_WEIGHT>
421.409

> <EXACT_MASS>
421.127385344

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.915689794533456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0842596256666663

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.858413533155137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7398396176586952

> <JCHEM_POLAR_SURFACE_AREA>
96.46000000000001

> <JCHEM_REFRACTIVITY>
108.06749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-

> <CAS>
446292-08-6

$$$$