Mrv0541 02241221122D          

 27 31  0  0  0  0            999 V2000
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  2 25  1  0  0  0  0
 19 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023948

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=CC=CC=C2C(C)(C)C11OC2C(=C1)N(C)C1=CC=CC=C1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O/c1-22(2)16-11-7-9-13-18(16)25(5)20-15-24(27-21(20)22)23(3,4)17-12-8-10-14-19(17)26(24)6/h7-15,21H,1-6H3

> <INCHI_KEY>
IKTUDKBXMZIAIC-UHFFFAOYSA-N

> <FORMULA>
C24H28N2O

> <MOLECULAR_WEIGHT>
360.4919

> <EXACT_MASS>
360.220163528

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.096393445304486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1',3',3',4,9,9-hexamethyl-1',3',9,9a-tetrahydro-4H-spiro[furo[3,2-b]quinoline-2,2'-indole]

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.974402101999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7947862900105492

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
112.87130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',3',3',4,9,9-hexamethyl-9aH-spiro[furo[3,2-b]quinoline-2,2'-indole]

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside

> <CAS>
340816-09-3

$$$$