Mrv1572004221605002D          

 27 27  0  0  1  0            999 V2000
    2.3103    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -0.7096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2509    0.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0046    0.4464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5566   -0.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2240    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -0.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 11 18  1  6  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 23  9  1  0  0  0  0
 10 24  1  1  0  0  0
 11 25  1  1  0  0  0
 12 26  1  6  0  0  0
 13 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018617

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H]C(O)(CO)[C@@]1([H])O[C@]2([H])OC(C)(C)O[C@]2([H])[C@@]1([H])OCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO6.ClH/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14;/h9-13,16-17H,5-8H2,1-4H3;1H/t9?,10-,11+,12-,13-;/m1./s1

> <INCHI_KEY>
RJNRORZRFGUAKL-VPHFYIDPSA-N

> <FORMULA>
C14H28ClNO6

> <MOLECULAR_WEIGHT>
341.83

> <EXACT_MASS>
341.1605153

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.146660345842605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol hydrochloride

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.508383837333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.525290414643848

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.317063004183836

> <JCHEM_PKA_STRONGEST_BASIC>
9.457411628984625

> <JCHEM_POLAR_SURFACE_AREA>
80.62000000000002

> <JCHEM_REFRACTIVITY>
75.76610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amiprilose hydrochloride

> <CAS>
60414-06-4

$$$$