Mrv1652305221920402D
40 42 0 0 1 0 999 V2000
-4.7689 5.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 5.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 5.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 5.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 4.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 4.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 4.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4400 4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 3.7243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2906 1.4633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8550 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 0.7958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9852 0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6497 1.6357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4261 2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 2.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8971 3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 4.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6115 3.5848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4467 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7173 4.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5003 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 1.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 2.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 2.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 2.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 2.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 3.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 3.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 0.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 1.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
8 3 2 0 0 0 0
9 4 2 0 0 0 0
9 8 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 1 0 0 0
12 6 1 0 0 0 0
13 5 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 10 1 0 0 0 0
18 16 1 0 0 0 0
20 6 1 0 0 0 0
20 8 1 0 0 0 0
20 19 1 0 0 0 0
10 21 1 6 0 0 0
21 12 2 0 0 0 0
22 9 1 0 0 0 0
22 19 2 0 0 0 0
23 7 1 0 0 0 0
12 24 1 4 0 0 0
25 13 2 0 0 0 0
26 13 1 0 0 0 0
14 27 1 6 0 0 0
15 28 1 6 0 0 0
16 29 1 6 0 0 0
30 17 2 0 0 0 0
31 17 1 0 0 0 0
32 19 1 0 0 0 0
33 11 1 0 0 0 0
33 18 1 0 0 0 0
18 34 1 1 0 0 0
34 20 1 0 0 0 0
10 35 1 6 0 0 0
11 36 1 6 0 0 0
14 37 1 1 0 0 0
15 38 1 6 0 0 0
16 39 1 1 0 0 0
18 40 1 6 0 0 0
M END
> <DATABASE_ID>
FDB018985
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)CC1(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(O)=NC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1
> <INCHI_KEY>
ANAVISFXAGVRIA-VSHICFTDSA-N
> <FORMULA>
C20H24N2O12
> <MOLECULAR_WEIGHT>
484.4108
> <EXACT_MASS>
484.132924242
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
43.44468952287483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)ethylidene]amino}butanedioic acid
> <ALOGPS_LOGP>
-1.39
> <JCHEM_LOGP>
-1.254260053333333
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.328156006525519
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2468696474175474
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483784960436765
> <JCHEM_POLAR_SURFACE_AREA>
239.15999999999994
> <JCHEM_REFRACTIVITY>
108.69469999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[1-hydroxy-2-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl)ethylidene]amino}butanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018985
> <GENERIC_NAME>
N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid
$$$$