Mrv0541 05061307102D
25 29 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
2.0255 3.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 2.1759 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
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
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
1.6432 4.1071 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
0.8208 2.9937 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
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
10 4 2 0 0 0 0
11 6 1 0 0 0 0
12 5 2 0 0 0 0
12 10 1 0 0 0 0
13 7 2 0 0 0 0
14 7 1 0 0 0 0
14 11 2 0 0 0 0
15 6 1 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
17 16 2 0 0 0 0
18 10 1 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
19 9 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
20 12 1 0 0 0 0
20 17 1 0 0 0 0
21 8 1 0 0 0 0
22 13 1 0 0 0 0
23 18 2 0 0 0 0
24 9 1 0 0 0 0
24 19 1 0 0 0 0
25 14 1 0 0 0 0
25 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011577
> <DATABASE_NAME>
foodb
> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C1(CO)CO1)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3
> <INCHI_KEY>
OJJHKXKXZMBCHJ-UHFFFAOYSA-N
> <FORMULA>
C19H17NO5
> <MOLECULAR_WEIGHT>
339.342
> <EXACT_MASS>
339.110672659
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
34.706393545598544
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
2.4863071873333324
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.212417668477652
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27959946005567
> <JCHEM_PKA_STRONGEST_BASIC>
-3.143310701270389
> <JCHEM_POLAR_SURFACE_AREA>
82.53
> <JCHEM_REFRACTIVITY>
90.30889999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011577
> <GENERIC_NAME>
20-Hydroxyrutacridone epoxide
$$$$