Mrv0541 10101207522D
19 20 0 0 1 0 999 V2000
3.7775 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -2.0748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -2.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6113 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1197 -1.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9893 -0.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5165 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -0.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -1.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 -3.1130 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
2 6 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
7 13 1 0 0 0 0
13 14 1 1 0 0 0
12 15 1 1 0 0 0
9 15 1 6 0 0 0
8 16 1 6 0 0 0
16 17 2 0 0 0 0
17 18 1 4 0 0 0
17 19 1 0 0 0 0
M CHG 1 19 -1
M END
> <DATABASE_ID>
MMDBc0031797
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1
> <INCHI_KEY>
ZFEGYUMHFZOYIY-YVNCZSHWSA-M
> <FORMULA>
C11H16NO7
> <MOLECULAR_WEIGHT>
274.2472
> <EXACT_MASS>
274.092676871
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
25.256978847737077
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R,2S,3R,4R,5R)-3-[(1R)-1-carboxyethoxy]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate
> <ALOGPS_LOGP>
-0.68
> <JCHEM_LOGP>
-0.5493926580000006
> <ALOGPS_LOGS>
-0.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.3776128437247905
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.53647710854351
> <JCHEM_PKA_STRONGEST_BASIC>
1.3590141611582802
> <JCHEM_POLAR_SURFACE_AREA>
120.64000000000001
> <JCHEM_REFRACTIVITY>
69.9163
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.59e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2S,3R,4R,5R)-3-[(1R)-1-carboxyethoxy]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$