Mrv0541 05061308072D          

 28 30  0  0  0  0            999 V2000
   -2.0366    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    5.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    7.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    4.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    3.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028838

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3

> <INCHI_KEY>
GWMMTXPUFREJAY-UHFFFAOYSA-N

> <FORMULA>
C19H25NO8

> <MOLECULAR_WEIGHT>
395.4037

> <EXACT_MASS>
395.158016781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83896485731657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.015125207666665932

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199339429045725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209749027445472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837108215154

> <JCHEM_POLAR_SURFACE_AREA>
141.47

> <JCHEM_REFRACTIVITY>
96.47629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside

> <CAS>
143884-93-9

$$$$