Mrv0541 05061311282D          

 29 34  0  0  0  0            999 V2000
    1.6501    3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    4.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  2  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019556

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(CC(C)=O)C2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3

> <INCHI_KEY>
ONEHMWWDDDSJBB-UHFFFAOYSA-N

> <FORMULA>
C23H19NO5

> <MOLECULAR_WEIGHT>
389.4007

> <EXACT_MASS>
389.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22173647646629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl}propan-2-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.8200746673333326

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.60518778211583

> <JCHEM_PKA_STRONGEST_BASIC>
1.8482178450592794

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
106.16669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl}propan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019556

> <GENERIC_NAME>
xi-8-Acetonyldihydrosanguinarine

$$$$