Mrv0541 08131209312D
32 32 0 0 0 0 999 V2000
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 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
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
-2.8579 4.9500 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
0.7145 -1.2375 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
1.4289 -0.0000 0.0000 O 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 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 6 0 0 0
6 2 1 1 0 0 0
7 3 1 4 0 0 0
8 4 1 1 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 5 1 0 0 0 0
14 9 1 0 0 0 0
15 5 1 0 0 0 0
15 12 2 0 0 0 0
16 7 2 0 0 0 0
9 16 1 6 0 0 0
17 4 1 0 0 0 0
18 7 1 0 0 0 0
10 19 1 6 0 0 0
12 20 1 4 0 0 0
21 13 2 0 0 0 0
22 13 1 0 0 0 0
14 23 1 6 0 0 0
24 6 1 0 0 0 0
11 24 1 1 0 0 0
25 8 1 0 0 0 0
25 14 1 0 0 0 0
5 26 1 1 0 0 0
6 27 1 6 0 0 0
8 28 1 6 0 0 0
9 29 1 1 0 0 0
10 30 1 1 0 0 0
11 31 1 6 0 0 0
14 32 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001025
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1
> <INCHI_KEY>
ICMUIFDBEVJCQA-GQQBCVOHSA-N
> <FORMULA>
C14H24N2O9
> <MOLECULAR_WEIGHT>
364.3484
> <EXACT_MASS>
364.148180376
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
34.92902207971886
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid
> <ALOGPS_LOGP>
-1.27
> <JCHEM_LOGP>
-1.4280111006666665
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.346145600212914
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.454095529591436
> <JCHEM_PKA_STRONGEST_BASIC>
1.4573270298398797
> <JCHEM_POLAR_SURFACE_AREA>
181.62999999999997
> <JCHEM_REFRACTIVITY>
80.69520000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmuramoyl-ala
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20178
> <GENERIC_NAME>
N-Acetylmuramoyl-Ala
$$$$