Mrv1652305142122362D
29 30 0 0 1 0 999 V2000
9.0803 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2491 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0737 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3040 -0.9382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7898 -1.0903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5932 -0.2891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0886 -1.5249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1887 0.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3687 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0280 -2.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9517 0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6217 -0.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -2.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 -0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 1.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9053 -1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9017 -1.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 -0.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 -1.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 0.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 1 0 0 0 0
10 9 2 0 0 0 0
11 1 1 6 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 12 1 0 0 0 0
14 8 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 10 1 0 0 0 0
14 17 1 6 0 0 0
15 18 1 1 0 0 0
19 16 2 0 0 0 0
20 11 1 0 0 0 0
20 16 1 0 0 0 0
21 4 1 0 0 0 0
22 6 1 0 0 0 0
23 9 1 0 0 0 0
24 10 1 0 0 0 0
11 25 1 1 0 0 0
12 26 1 1 0 0 0
13 27 1 6 0 0 0
14 28 1 1 0 0 0
15 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002041
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C([H])/[C@]2([H])[C@]([H])(O)CC[C@@]2([H])[C@@]([H])(O)\C([H])=C([H])\C(=O)O[C@]([H])(C)CCC1
> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-13(7-8-14(12)17)15(18)9-10-16(19)20-11/h4,6,9-15,17-18H,2-3,5,7-8H2,1H3/b6-4+,10-9+/t11-,12+,13-,14-,15+/m1/s1
> <INCHI_KEY>
DTUZEFPEIMVBAJ-NCCFWWCZSA-N
> <FORMULA>
C16H24O4
> <MOLECULAR_WEIGHT>
280.364
> <EXACT_MASS>
280.167459253
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
30.90026218444031
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,6R,11aS,12R,14aR)-1,12-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
2.085169637666666
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.036928684195143
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.34414564924391
> <JCHEM_PKA_STRONGEST_BASIC>
-2.850428435212816
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
78.67179999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,11aS,12R,14aR)-1,12-dihydroxy-6-methyl-1H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one
> <JCHEM_VEBER_RULE>
0
$$$$