72145
  Mrv1652311211718552D          

 36 40  0  0  1  0            999 V2000
    6.4602    0.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -2.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -1.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    2.4103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 24  2  0  0  0  0
  8 28  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043958

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3

> <INCHI_KEY>
IRGJVQIJENCTQF-UHFFFAOYSA-N

> <FORMULA>
C26H32N2O8

> <MOLECULAR_WEIGHT>
500.548

> <EXACT_MASS>
500.215865998

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.80103588297514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-amino-4,5,6-triethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.3145366823333338

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.599026661558884

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.287765393231918

> <JCHEM_PKA_STRONGEST_BASIC>
7.056900810809573

> <JCHEM_POLAR_SURFACE_AREA>
110.94000000000001

> <JCHEM_REFRACTIVITY>
132.4855

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritoqualine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tritoqualine

> <CAS>
14504-73-5

$$$$