Mrv0541 02241208262D          

 25 28  0  0  0  0            999 V2000
    0.4121   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -3.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    3.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  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
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023062

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13(22)16-18(11)21(3)17-12(19(16)23)6-5-7-14(17)24-4/h5-10,22H,1-4H3

> <INCHI_KEY>
UNXDMEUOZWETRG-UHFFFAOYSA-N

> <FORMULA>
C20H19NO4

> <MOLECULAR_WEIGHT>
337.3692

> <EXACT_MASS>
337.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07973708827199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.212341692999999

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.142077793830541

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1693410839769145

> <JCHEM_POLAR_SURFACE_AREA>
59

> <JCHEM_REFRACTIVITY>
96.79590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Methoxynoracronycine

$$$$