Mrv0541 05061304432D
28 32 0 0 0 0 999 V2000
2.7955 4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 3.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 3.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5979 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 2.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 1.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7477 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1702 1.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 2.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
17 15 2 0 0 0 0
18 14 1 0 0 0 0
18 16 2 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
24 18 1 0 0 0 0
24 20 1 0 0 0 0
24 23 1 0 0 0 0
25 21 2 0 0 0 0
26 22 2 0 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
28 22 1 0 0 0 0
28 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029317
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3
> <INCHI_KEY>
LSDFCPDLBLFHAT-UHFFFAOYSA-N
> <FORMULA>
C24H28O4
> <MOLECULAR_WEIGHT>
380.4767
> <EXACT_MASS>
380.198759384
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
42.54995494745921
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione
> <ALOGPS_LOGP>
5.33
> <JCHEM_LOGP>
5.1875986439999995
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.67468160991836
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
108.84459999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dipropyl-6,6'',7,7''-tetrahydrodispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione
> <JCHEM_VEBER_RULE>
0
$$$$