Mrv0541 02241216312D
24 26 0 0 0 0 999 V2000
0.5358 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -0.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 2.9302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 2.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 0.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -1.1142 0.0000 N 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
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 24 1 0 0 0 0
4 5 2 0 0 0 0
4 13 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 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
M END
> <DATABASE_ID>
FDB021389
> <DATABASE_NAME>
foodb
> <SMILES>
CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)
> <INCHI_KEY>
XYEWTJQWOJBDBL-UHFFFAOYSA-N
> <FORMULA>
C16H18N4O4
> <MOLECULAR_WEIGHT>
330.3385
> <EXACT_MASS>
330.132805084
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
33.05635691698619
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
0.8994441267196494
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.372917823643537
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.192083042767088
> <JCHEM_PKA_STRONGEST_BASIC>
6.538070901227551
> <JCHEM_POLAR_SURFACE_AREA>
107.55
> <JCHEM_REFRACTIVITY>
85.00410000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021389
> <GENERIC_NAME>
Pseudomonine
$$$$