Mrv1652305152106152D
41 43 0 0 1 0 999 V2000
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -7.4831 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
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 -6.8157 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
-1.8673 -7.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -6.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2028 -6.6432 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
-1.7179 -5.9757 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -5.3945 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
-1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -4.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 -6.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0535 -5.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 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
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -5.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -3.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 4 1 0 0 0 0
13 1 1 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 12 1 0 0 0 0
17 11 1 0 0 0 0
18 7 2 0 0 0 0
19 8 2 0 0 0 0
20 14 2 0 0 0 0
20 18 1 0 0 0 0
21 15 2 0 0 0 0
21 19 1 0 0 0 0
22 16 1 0 0 0 0
17 23 1 6 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 9 1 4 0 0 0
26 13 2 0 0 0 0
27 10 1 4 0 0 0
27 22 2 0 0 0 0
16 28 1 1 0 0 0
28 23 2 0 0 0 0
29 17 1 0 0 0 0
29 24 2 0 0 0 0
30 13 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 22 1 0 0 0 0
23 36 1 4 0 0 0
37 25 2 0 0 0 0
38 11 1 0 0 0 0
38 24 1 0 0 0 0
39 12 1 0 0 0 0
39 25 1 0 0 0 0
16 40 1 1 0 0 0
17 41 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012801
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCN=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C25H28N4O10/c1-13(30)26-9-4-10-27-22(35)16(12-39-25(37)15-6-3-8-19(32)21(15)34)28-23(36)17-11-38-24(29-17)14-5-2-7-18(31)20(14)33/h2-3,5-8,16-17,31-34H,4,9-12H2,1H3,(H,26,30)(H,27,35)(H,28,36)/t16-,17-/m0/s1
> <INCHI_KEY>
AIGALQWZVLEUFI-IRXDYDNUSA-N
> <FORMULA>
C25H28N4O10
> <MOLECULAR_WEIGHT>
544.517
> <EXACT_MASS>
544.180543118
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
55.133686001216894
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-{3-[(1-hydroxyethylidene)amino]propyl}propanimidic acid
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
1.3453137744858505
> <ALOGPS_LOGS>
-3.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.2932030572774966
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.428511849935584
> <JCHEM_PKA_STRONGEST_BASIC>
4.337166958014979
> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996
> <JCHEM_REFRACTIVITY>
136.2966
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-{3-[(1-hydroxyethylidene)amino]propyl}propanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$