Mrv1652306222023522D
26 29 0 0 0 0 999 V2000
0.1513 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 2.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 -0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -1.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -1.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 1.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
11 1 2 0 0 0 0
11 8 1 0 0 0 0
12 4 1 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
17 2 1 0 0 0 0
17 5 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 6 1 0 0 0 0
18 10 1 0 0 0 0
18 12 1 0 0 0 0
18 14 1 0 0 0 0
19 8 1 0 0 0 0
19 9 1 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
20 7 1 0 0 0 0
20 9 1 0 0 0 0
20 11 1 0 0 0 0
21 10 2 0 0 0 0
22 15 2 0 0 0 0
23 15 1 0 0 0 0
24 16 2 0 0 0 0
25 16 1 0 0 0 0
26 20 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0053280
> <DATABASE_NAME>
MIME
> <SMILES>
CC1(CCCC2(C=O)C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)
> <INCHI_KEY>
VNCQCPQAMDQEBY-UHFFFAOYSA-N
> <FORMULA>
C20H26O6
> <MOLECULAR_WEIGHT>
362.4168
> <EXACT_MASS>
362.172938564
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.211201789920594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
1.4597831943333328
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.60949670341053
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9398244677543697
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048916739502951
> <JCHEM_POLAR_SURFACE_AREA>
111.9
> <JCHEM_REFRACTIVITY>
91.32239999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$