Mrv0541 05031423212D
48 50 0 0 1 0 999 V2000
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 6.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 0.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 5.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 6.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 5.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 1 1 0 0 0 0
6 2 1 1 0 0 0
7 3 1 1 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
15 4 1 0 0 0 0
15 14 1 0 0 0 0
16 5 1 0 0 0 0
16 14 1 0 0 0 0
17 9 1 0 0 0 0
18 13 1 0 0 0 0
19 2 1 0 0 0 0
4 20 1 1 0 0 0
5 21 1 1 0 0 0
8 22 1 1 0 0 0
9 23 1 6 0 0 0
24 3 1 0 0 0 0
10 25 1 6 0 0 0
11 26 1 6 0 0 0
12 27 1 1 0 0 0
13 28 1 6 0 0 0
14 29 1 1 0 0 0
30 6 1 0 0 0 0
30 17 1 0 0 0 0
31 7 1 0 0 0 0
31 18 1 0 0 0 0
15 32 1 6 0 0 0
17 32 1 6 0 0 0
16 33 1 6 0 0 0
18 33 1 6 0 0 0
4 34 1 6 0 0 0
5 35 1 6 0 0 0
6 36 1 6 0 0 0
7 37 1 6 0 0 0
8 38 1 6 0 0 0
9 39 1 1 0 0 0
10 40 1 1 0 0 0
11 41 1 1 0 0 0
12 42 1 6 0 0 0
13 43 1 1 0 0 0
14 44 1 6 0 0 0
15 45 1 1 0 0 0
16 46 1 1 0 0 0
17 47 1 1 0 0 0
18 48 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018784
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(N)C[C@@]([H])(N)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N
> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
> <INCHI_KEY>
SKKLOUVUUNMCJE-FQSMHNGLSA-N
> <FORMULA>
C18H37N5O10
> <MOLECULAR_WEIGHT>
483.5139
> <EXACT_MASS>
483.254042429
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
47.71634365313935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
> <ALOGPS_LOGP>
-3.01
> <JCHEM_LOGP>
-7.167795245666667
> <ALOGPS_LOGS>
-0.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
13.004888165599127
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488072502607203
> <JCHEM_PKA_STRONGEST_BASIC>
9.760920681985683
> <JCHEM_POLAR_SURFACE_AREA>
288.4
> <JCHEM_REFRACTIVITY>
107.79199999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.59e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
> <JCHEM_VEBER_RULE>
0
$$$$