Mrv1652305152117322D
16 16 0 0 1 0 999 V2000
-1.6590 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 3.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 5 3 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 5 1 0 0 0 0
9 3 1 0 0 0 0
9 7 1 0 0 0 0
10 4 1 0 0 0 0
11 6 1 1 0 0 0
11 7 1 0 0 0 0
11 10 1 0 0 0 0
9 12 1 6 0 0 0
10 13 1 1 0 0 0
11 14 1 6 0 0 0
9 15 1 1 0 0 0
10 16 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025821
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@@](O)(C#CC(C)=C)[C@@]([H])(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8(2)5-6-11(14)7-9(12)3-4-10(11)13/h3-4,9-10,12-14H,1,7H2,2H3/t9-,10-,11-/m0/s1
> <INCHI_KEY>
BBVHOEGUFDBSEV-DCAQKATOSA-N
> <FORMULA>
C11H14O3
> <MOLECULAR_WEIGHT>
194.23
> <EXACT_MASS>
194.094294311
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
20.752336516075964
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,4R)-2-(3-methylbut-3-en-1-yn-1-yl)cyclohex-5-ene-1,2,4-triol
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
0.06839438966666608
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.03068114281205
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.043372105346881
> <JCHEM_PKA_STRONGEST_BASIC>
-2.905751370743226
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
54.969199999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-2-(3-methylbut-3-en-1-yn-1-yl)cyclohex-5-ene-1,2,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$