Mrv0541 05061304442D          

 36 40  0  0  0  0            999 V2000
    1.0274    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    5.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    7.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    6.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    4.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    4.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  1  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 10  1  0  0  0  0
 34 24  1  0  0  0  0
 35 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023058

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

> <INCHI_KEY>
JWQLKRFRUYIERF-UHFFFAOYSA-N

> <FORMULA>
C25H29NO10

> <MOLECULAR_WEIGHT>
503.4985

> <EXACT_MASS>
503.179146153

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4208934520546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.6006779359999997

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.178408386006675

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.274730517059247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423667309

> <JCHEM_POLAR_SURFACE_AREA>
169.37999999999997

> <JCHEM_REFRACTIVITY>
124.68859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gravacridonediol glucoside

> <CAS>
59086-97-4

$$$$