Mrv2104 05262317372D
30 33 0 0 0 0 999 V2000
-7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -0.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 -0.8399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6590 -0.7640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4774 0.0407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1865 0.4622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 0.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1148 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 -1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 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
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
8 17 2 0 0 0 0
4 18 1 0 0 0 0
16 19 1 0 0 0 0
2 20 1 0 0 0 0
9 26 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 1 0 0 0
24 27 1 6 0 0 0
23 28 1 1 0 0 0
22 29 1 1 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338364
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/s2
> <INCHI_KEY>
POQICXMTUPVZMX-CZPYSARHNA-N
> <FORMULA>
C20H18O10
> <MOLECULAR_WEIGHT>
418.354
> <EXACT_MASS>
418.08999678
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
40.054564847054195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <JCHEM_LOGP>
0.7890649676666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.869707072865637
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372348512299275
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515
> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001
> <JCHEM_REFRACTIVITY>
101.3321
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
juglanin
> <JCHEM_VEBER_RULE>
0
$$$$