Mrv1533004191518422D
25 27 0 0 0 0 999 V2000
0.3743 -5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -4.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -4.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -4.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -3.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -4.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 -2.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -2.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -3.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -3.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 -4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 -4.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -4.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9198 -3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 -2.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -3.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -2.6983 0.0000 O 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
13 17 1 0 0 0 0
4 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018759
> <DATABASE_NAME>
MIME
> <SMILES>
CC1OC(=NC1C(=O)N(O)CCC1=CNC=N1)C1=CC=CC(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)
> <INCHI_KEY>
FCWIGDCVHNNXFS-UHFFFAOYSA-N
> <FORMULA>
C16H18N4O5
> <MOLECULAR_WEIGHT>
346.343
> <EXACT_MASS>
346.127719696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
34.90939210704866
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(2,3-dihydroxyphenyl)-N-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
> <ALOGPS_LOGP>
1.13
> <JCHEM_LOGP>
1.1451008784616028
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.18218898264815
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.125384107305033
> <JCHEM_PKA_STRONGEST_BASIC>
6.535659159930583
> <JCHEM_POLAR_SURFACE_AREA>
131.26999999999998
> <JCHEM_REFRACTIVITY>
87.7756
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2,3-dihydroxyphenyl)-N-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$