Mrv1652303202019012D          

 15 15  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  6  1  6  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  1  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
T3D2452

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)O[C@]([H])(C[N+](C)(C)C)C[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1

> <INCHI_KEY>
UQOFGTXDASPNLL-XHNCKOQMSA-N

> <FORMULA>
C9H20NO2

> <MOLECULAR_WEIGHT>
174.2601

> <EXACT_MASS>
174.148855309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.10146678640744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.284700710805079

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11178387341359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1873057337688957

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.893100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-muscarine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2452

> <NAME>
(2S,4R,5S)-Muscarine

> <CAS>
300-54-9

> <SYNONYMS>
(+)-(2S,4R,5S)-Muscarine; (+)-muscarine; L-(+)-Muscarine; Muscarin; Muscarine; Muscarine (alkaloid); Muscarine (the alkaloid); Muscarine chloride; Muscarine II; Muskarin; Trimethyl(tetrahydro-4-hydroxy-5-methylfurfuryl)-Ammonium

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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