Mrv1572004221606182D          

 29 30  0  0  1  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  6  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 23 17  2  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  8  1  0  0  0  0
 25 12  1  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
 15 28  1  6  0  0  0
 16 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020019

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)CN(CCOC2=CC=C(C=C2)C(=O)OCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3/t13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
NWWORXYTJRPSMC-QKPAOTATSA-N

> <FORMULA>
C17H25NO7

> <MOLECULAR_WEIGHT>
355.387

> <EXACT_MASS>
355.163102149

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3536780117593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-{2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy}benzoate

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.4983607200000003

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032642635233135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902218553305723

> <JCHEM_PKA_STRONGEST_BASIC>
7.185377921163233

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000003

> <JCHEM_REFRACTIVITY>
89.19519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Emiglitate

> <CAS>
80879-63-6

$$$$