Mrv0541 08291401082D          

 12 12  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  7  8  1  6  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
  7 11  1  1  0  0  0
  8 12  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003061

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CC)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m1/s1

> <INCHI_KEY>
VCCAAURNBULZRR-HTQZYQBOSA-N

> <FORMULA>
C8H17NO

> <MOLECULAR_WEIGHT>
143.2267

> <EXACT_MASS>
143.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.328488949144734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(2R)-piperidin-2-yl]propan-1-ol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.966250137666667

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.613636575371519

> <JCHEM_PKA_STRONGEST_BASIC>
9.983985432569144

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
41.7407

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2R)-piperidin-2-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4101

> <NAME>
Conhydrine

> <CAS>
495-20-5

> <SYNONYMS>
(+)-alpha-Conhydrine

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound; Human Neurotoxin; PFAS; Phytotoxin

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