Mrv1652305152117312D
18 18 0 0 1 0 999 V2000
-2.9677 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -0.3800 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
-1.6249 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 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
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.6002 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
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 3 0 0 0 0
7 1 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 1 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
8 12 1 1 0 0 0
9 13 1 6 0 0 0
10 14 1 6 0 0 0
11 15 1 6 0 0 0
8 16 1 6 0 0 0
9 17 1 1 0 0 0
10 18 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025817
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CC[C@@]([H])(O)[C@](O)(C#CC(C)=C)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O4/c1-7(2)5-6-11(15)9(13)4-3-8(12)10(11)14/h8-10,12-15H,1,3-4H2,2H3/t8-,9-,10+,11-/m1/s1
> <INCHI_KEY>
SCUFTJDYRVZATO-CHWFTXMASA-N
> <FORMULA>
C11H16O4
> <MOLECULAR_WEIGHT>
212.245
> <EXACT_MASS>
212.104858995
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.07005058865984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,3S,4R)-2-(3-methylbut-3-en-1-yn-1-yl)cyclohexane-1,2,3,4-tetrol
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-0.5717935546666668
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.339629417443586
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.240039996421677
> <JCHEM_PKA_STRONGEST_BASIC>
-3.203586299061593
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
55.2577
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R)-2-(3-methylbut-3-en-1-yn-1-yl)cyclohexane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$