Mrv1652305152106382D
35 36 0 0 1 0 999 V2000
-0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 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 5.3625 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
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 6 1 0 0 0 0
13 5 2 0 0 0 0
14 7 1 0 0 0 0
14 12 1 1 0 0 0
15 8 1 0 0 0 0
16 10 2 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
11 21 1 1 0 0 0
22 15 2 0 0 0 0
12 23 1 1 0 0 0
23 19 2 0 0 0 0
24 13 1 0 0 0 0
25 15 1 0 0 0 0
17 26 1 6 0 0 0
18 27 1 1 0 0 0
19 28 1 4 0 0 0
29 20 2 0 0 0 0
30 14 1 0 0 0 0
30 20 1 0 0 0 0
11 31 1 1 0 0 0
12 32 1 1 0 0 0
14 33 1 6 0 0 0
17 34 1 6 0 0 0
18 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0013313
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CC(O)=N)[C@]([H])(O)[C@]([H])(O)C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(=O)O1)C(O)=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1
> <INCHI_KEY>
DCPWYLSPIAHJFU-YKRRISCLSA-N
> <FORMULA>
C20H29N3O7
> <MOLECULAR_WEIGHT>
423.466
> <EXACT_MASS>
423.200550286
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
41.86051805492912
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]hexanediimidic acid
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-3.420266968572168
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
1.5833720015998787
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0557784878479248
> <JCHEM_PKA_STRONGEST_BASIC>
12.513719302004967
> <JCHEM_POLAR_SURFACE_AREA>
189.67999999999998
> <JCHEM_REFRACTIVITY>
117.62449999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]hexanediimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$