Mrv1533006041522562D
17 17 0 0 1 0 999 V2000
15.0936 -16.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3616 -17.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3616 -17.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6295 -16.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6295 -18.2765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2659 -18.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8974 -17.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8974 -17.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6295 -19.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5243 -19.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2083 -16.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2083 -18.2765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3425 -19.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0076 -19.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9868 -19.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1618 -19.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5858 -19.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 1 0 0 0
6 10 1 0 0 0 0
7 11 1 6 0 0 0
8 12 1 1 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
7 8 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054197
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1
> <INCHI_KEY>
NRXWTRNYICXMBF-SGZWNVLDSA-N
> <FORMULA>
C10H18N2O5
> <MOLECULAR_WEIGHT>
246.263
> <EXACT_MASS>
246.121571688
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
24.270822454922502
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
-1.51
> <JCHEM_LOGP>
-2.4616996386666656
> <ALOGPS_LOGS>
-0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.047178591415491
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657056589302679
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1403605609536114
> <JCHEM_POLAR_SURFACE_AREA>
107.88999999999999
> <JCHEM_REFRACTIVITY>
56.5823
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.90e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$