Mrv1652305152101262D
37 38 0 0 1 0 999 V2000
6.8214 3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 1.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 1.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1904 1.3099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5160 2.5812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0470 1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2106 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3819 1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6876 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9049 1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9930 2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 3.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 2.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 3.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 1.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 1.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 1.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 2.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 1.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
13 3 1 1 0 0 0
14 4 1 6 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
16 6 1 0 0 0 0
16 12 1 0 0 0 0
17 7 1 0 0 0 0
17 11 1 6 0 0 0
18 8 1 0 0 0 0
18 12 1 1 0 0 0
19 9 1 0 0 0 0
19 13 1 1 0 0 0
20 10 1 0 0 0 0
20 14 1 6 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
15 23 1 1 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
27 17 1 0 0 0 0
27 20 1 0 0 0 0
28 18 1 0 0 0 0
28 19 1 0 0 0 0
16 29 1 1 0 0 0
29 22 1 0 0 0 0
13 30 1 6 0 0 0
14 31 1 1 0 0 0
15 32 1 1 0 0 0
16 33 1 1 0 0 0
17 34 1 1 0 0 0
18 35 1 6 0 0 0
19 36 1 6 0 0 0
20 37 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006100
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CC)C[C@@]1([H])CC[C@]([H])(O1)[C@]([H])(C)C(=O)O[C@@]([H])(CC)C[C@]1([H])CC[C@@]([H])(O1)[C@@]([H])(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18+,19-,20+/m1/s1
> <INCHI_KEY>
WGVQPPKZKAJDGR-NPCDJYPASA-N
> <FORMULA>
C22H38O7
> <MOLECULAR_WEIGHT>
414.539
> <EXACT_MASS>
414.261753564
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
45.30959268353057
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
3.098108147333332
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.18675952055159
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.22488037952036
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7171113857128075
> <JCHEM_POLAR_SURFACE_AREA>
102.29
> <JCHEM_REFRACTIVITY>
107.21359999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,5S)-5-[(2S)-2-{[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxy}butyl]oxolan-2-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$