Mrv0541 05061304442D          

 37 41  0  0  0  0            999 V2000
    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
    5.6696    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    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
    4.8638    4.1532    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
    4.6142    4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    3.7209    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
    6.2258    4.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    2.2471    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
    5.1705    5.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    3.1116    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
    4.3076    3.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  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  9  1  0  0  0  0
 25 10  1  0  0  0  0
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 26  1  1  0  0  0  0
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 28  9  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 15  1  0  0  0  0
 36 17  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023061

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO11/c1-26-13-5-3-2-4-11(13)20(30)18-14(29)7-15-12(19(18)26)6-17(36-15)25(34,9-28)10-35-24-23(33)22(32)21(31)16(8-27)37-24/h2-5,7,16-17,21-24,27-29,31-34H,6,8-10H2,1H3

> <INCHI_KEY>
BFVREXFWNFMMSF-UHFFFAOYSA-N

> <FORMULA>
C25H29NO11

> <MOLECULAR_WEIGHT>
519.4979

> <EXACT_MASS>
519.174060775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.597219392261856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.44623203066666683

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.955358928572064

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.270495167033271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108342370827

> <JCHEM_POLAR_SURFACE_AREA>
189.60999999999996

> <JCHEM_REFRACTIVITY>
126.23229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gravacridonetriol glucoside

> <CAS>
59086-96-3

$$$$