Mrv1533005141521452D
24 26 0 0 0 0 999 V2000
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6882 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 2.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 3.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 17 1 0 0 0 0
7 20 2 0 0 0 0
1 5 2 0 0 0 0
4 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
3 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030936
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(O)C(O)C(O)C1OC(=O)CC1=CNC2=C1C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2
> <INCHI_KEY>
XSNPKRVRWPBMKE-UHFFFAOYSA-N
> <FORMULA>
C16H19NO7
> <MOLECULAR_WEIGHT>
337.328
> <EXACT_MASS>
337.116151956
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
33.171942358521704
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(1H-indol-3-yl)acetate
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
-0.5583119949999995
> <ALOGPS_LOGS>
-1.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.873268628022618
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.304723874431339
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9817959747176657
> <JCHEM_POLAR_SURFACE_AREA>
132.24
> <JCHEM_REFRACTIVITY>
80.88330000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(1H-indol-3-yl)acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030936
> <GENERIC_NAME>
indole-3-acetyl-β-4-D-glucose
$$$$