Mrv1652305152100552D
21 23 0 0 1 0 999 V2000
2.7276 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -0.2893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3151 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5678 -0.2893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0997 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 0.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9803 0.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1797 -0.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 1.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4506 0.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 6 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
10 8 1 0 0 0 0
12 11 1 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
13 7 1 0 0 0 0
13 12 1 0 0 0 0
14 4 1 6 0 0 0
14 8 1 0 0 0 0
14 9 1 0 0 0 0
14 11 1 0 0 0 0
15 6 1 0 0 0 0
15 7 1 0 0 0 0
15 11 1 0 0 0 0
16 10 2 0 0 0 0
12 17 1 1 0 0 0
15 18 1 1 0 0 0
8 19 1 1 0 0 0
11 20 1 1 0 0 0
12 21 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0005273
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)C(=O)C=C2C[C@@]3(O)CC(C)(C)[C@]([H])(O)[C@@]3([H])[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1
> <INCHI_KEY>
SWEMDFMQXLKKFA-CARMDJQYSA-N
> <FORMULA>
C15H22O3
> <MOLECULAR_WEIGHT>
250.338
> <EXACT_MASS>
250.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
28.48392214549138
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,3R,8R,11R)-8,11-dihydroxy-2,3,10,10-tetramethyltricyclo[6.3.0.0^{2,6}]undec-5-en-4-one
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
1.1111449543333332
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.765524900363154
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.057282157300488
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0701191415501468
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
69.36019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,8R,11R)-8,11-dihydroxy-2,3,10,10-tetramethyltricyclo[6.3.0.0^{2,6}]undec-5-en-4-one
> <JCHEM_VEBER_RULE>
0
$$$$