Mrv1652307301920062D
29 32 0 0 0 0 999 V2000
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
13 3 1 0 0 0 0
14 4 2 0 0 0 0
15 7 2 0 0 0 0
16 10 2 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
17 10 1 0 0 0 0
18 13 2 0 0 0 0
18 14 1 0 0 0 0
19 8 1 0 0 0 0
19 17 2 0 0 0 0
20 15 1 0 0 0 0
21 9 2 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 20 1 0 0 0 0
25 20 2 0 0 0 0
26 1 1 0 0 0 0
26 13 1 0 0 0 0
27 2 1 0 0 0 0
27 14 1 0 0 0 0
28 11 1 0 0 0 0
28 15 1 0 0 0 0
29 12 1 0 0 0 0
29 19 1 0 0 0 0
M CHG 1 21 1
M END
> <DATABASE_ID>
NP0341773
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1
> <INCHI_IDENTIFIER>
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7,22-23H,1-2H3,(H,24,25)/p+1
> <INCHI_KEY>
ITDCODPXVTURIF-UHFFFAOYSA-O
> <FORMULA>
C20H15O9
> <MOLECULAR_WEIGHT>
399.33
> <EXACT_MASS>
399.071058483
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
38.9362314013259
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
> <JCHEM_LOGP>
0.5173737199999997
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.156439898864338
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8012276926903024
> <JCHEM_PKA_STRONGEST_BASIC>
-4.4942693709727255
> <JCHEM_POLAR_SURFACE_AREA>
148.82
> <JCHEM_REFRACTIVITY>
116.98559999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
> <JCHEM_VEBER_RULE>
0
$$$$