Mrv0541 05061305112D          

 26 29  0  0  0  0            999 V2000
    5.1111   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002224

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3

> <INCHI_KEY>
DIDVBISMWJGFOF-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15573742591677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.908776371333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.199352177082675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.460450949320434

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169281638418032

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
98.77679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002224

> <GENERIC_NAME>
Citracridone I

$$$$