Mrv2104 01022300332D
26 31 0 0 1 0 999 V2000
2.9857 1.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -0.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 -1.2266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7837 -1.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -1.5544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6072 -1.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 -1.0627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7964 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -0.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
5 6 2 0 0 0 0
2 7 1 0 0 0 0
7 8 2 0 0 0 0
5 8 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 1 0 0 0
11 9 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
7 14 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
15 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
21 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332754
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1[C@H]2O[C@H]2C2(OC3=CC=CC4=C3C(O2)=CC=C4)C2=C1C(=O)C=CC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H12O6/c21-10-7-8-11(22)16-15(10)17(23)18-19(24-18)20(16)25-12-5-1-3-9-4-2-6-13(26-20)14(9)12/h1-8,17-19,23H/t17-,18-,19-/m1/s1
> <INCHI_KEY>
ALDVZDQWDDOYOL-GUDVDZBRSA-N
> <FORMULA>
C20H12O6
> <MOLECULAR_WEIGHT>
348.31
> <EXACT_MASS>
348.063388106
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.72298966214133
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1aR,7R,7aR)-7-hydroxy-3,6,7,7a-tetrahydro-1aH-2',4'-dioxaspiro[naphtho[2,3-b]oxirene-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-3,6-dione
> <JCHEM_LOGP>
2.5975654986666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.234363818605944
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5710892657417603
> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001
> <JCHEM_REFRACTIVITY>
89.45800000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1aR,7R,7aR)-7-hydroxy-7,7a-dihydro-1aH-2',4'-dioxaspiro[naphtho[2,3-b]oxirene-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-3,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$