Mrv2104 01022300342D
26 30 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
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 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
1.9447 -1.3905 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
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 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 1 0 0 0
7 13 2 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
11 14 1 0 0 0 0
14 15 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>
NP0332755
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1C[C@@H](O)C2(OC3=CC=CC4=C3C(O2)=CC=C4)C2=C1C(O)=CC=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c21-11-7-8-12(22)19-18(11)13(23)9-16(24)20(19)25-14-5-1-3-10-4-2-6-15(26-20)17(10)14/h1-8,13,16,21-24H,9H2/t13-,16+/m0/s1
> <INCHI_KEY>
YLTIMPYNSPTEMV-XJKSGUPXSA-N
> <FORMULA>
C20H16O6
> <MOLECULAR_WEIGHT>
352.342
> <EXACT_MASS>
352.094688235
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
34.99308587438223
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-2,4,5,8-tetrol
> <JCHEM_LOGP>
2.703899768666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.360960945574577
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004288122794733
> <JCHEM_PKA_STRONGEST_BASIC>
-3.255452666070602
> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001
> <JCHEM_REFRACTIVITY>
92.23020000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-2,4,5,8-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$