Mrv0541 10101207452D
33 35 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 0 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
3.3629 -3.5037 0.0000 O 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
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 0 0 0 0 0 0 0 0 0 0
1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -0.9304 0.0000 C 0 0 0 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 0 0 0 0 0 0 0 0 0 0
1.9893 -0.5417 0.0000 C 0 0 0 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
2.2306 0.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7579 1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4720 2.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6588 2.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1316 1.7799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3184 1.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 1.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 2.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 1.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -0.0465 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
1.5828 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -2.4497 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 2 0 0 0 0
3 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 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 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
15 22 1 0 0 0 0
18 23 1 1 0 0 0
17 24 1 6 0 0 0
16 25 1 1 0 0 0
25 26 2 0 0 0 0
26 27 1 4 0 0 0
26 28 1 0 0 0 0
12 29 1 0 0 0 0
9 29 1 0 0 0 0
30 8 1 4 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031622
> <DATABASE_NAME>
MIME
> <SMILES>
CC(OC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)C2COC(O2)C1N=C(C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6?,9-,10?,11-,12?,13-,14-,15?,16?,18?,19+/m1/s1
> <INCHI_KEY>
MWWQKONGFKUAEK-AJSMYUJSSA-N
> <FORMULA>
C19H30N2O12
> <MOLECULAR_WEIGHT>
478.4477
> <EXACT_MASS>
478.179874434
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
45.47353442199723
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
> <ALOGPS_LOGP>
-1.28
> <JCHEM_LOGP>
-1.972592711611884
> <ALOGPS_LOGS>
-1.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.9004035077916965
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3408552979314616
> <JCHEM_PKA_STRONGEST_BASIC>
1.644858407996105
> <JCHEM_POLAR_SURFACE_AREA>
209.32000000000002
> <JCHEM_REFRACTIVITY>
103.40230000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.34e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$