Mrv1652305152103302D
30 34 0 0 1 0 999 V2000
2.8579 0.8250 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
3.5724 1.2375 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
2.1434 -2.8875 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
2.8579 0.0000 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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
1.4289 -1.6500 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
2.1434 -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 2 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
8 7 1 0 0 0 0
9 4 1 0 0 0 0
10 3 1 0 0 0 0
11 5 1 0 0 0 0
12 7 2 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 10 2 0 0 0 0
14 12 1 0 0 0 0
15 8 2 0 0 0 0
15 13 1 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 6 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 11 2 0 0 0 0
24 17 2 0 0 0 0
18 25 1 6 0 0 0
19 26 1 6 0 0 0
20 27 1 6 0 0 0
16 28 1 1 0 0 0
18 29 1 1 0 0 0
19 30 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008760
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C(=O)C2=C(O)C=CC3=C2[C@]([H])([C@@]1([H])O)[C@@]1(O)CCC(=O)C2=C(O)C=CC3=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18(25)19(26)17(14)24)20(27)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25-27H,5-6H2/t16-,18-,19+,20-/m1/s1
> <INCHI_KEY>
WUCMTTYUUQBEMP-RSPOEFSDSA-N
> <FORMULA>
C20H16O7
> <MOLECULAR_WEIGHT>
368.341
> <EXACT_MASS>
368.089602855
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
36.144980272939094
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylene-3,10-dione
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
1.1645143636666668
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.865064554341469
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177649553275602
> <JCHEM_PKA_STRONGEST_BASIC>
-3.461151003543291
> <JCHEM_POLAR_SURFACE_AREA>
135.29
> <JCHEM_REFRACTIVITY>
93.9924
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-2,11,12,12b-tetrahydro-1H-perylene-3,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$