Mrv0541 02231218332D          

 23 23  0  0  1  0            999 V2000
   13.7416   -4.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7427   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4587   -5.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1755   -5.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1755   -4.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4586   -4.1766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0271   -4.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   -4.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4587   -6.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   -5.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3125   -4.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982   -4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837   -4.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1693   -4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549   -4.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -3.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3125   -5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837   -5.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586   -3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875   -3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442   -7.0695    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  2  0  0  0  0
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  6 19  1  6  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000489

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1

> <INCHI_KEY>
YTTRPBWEMMPYSW-HRRFRDKFSA-N

> <FORMULA>
C12H21N3O8

> <MOLECULAR_WEIGHT>
335.3104

> <EXACT_MASS>
335.132864663

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.802894043023446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-6.7676290688800425

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.564777451206412

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.576209055900363

> <JCHEM_PKA_STRONGEST_BASIC>
8.432605335669903

> <JCHEM_POLAR_SURFACE_AREA>
191.44

> <JCHEM_REFRACTIVITY>
72.015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylglucosaminylasparagine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000489

> <GENERIC_NAME>
Aspartylglycosamine

> <SYNONYMS>
(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1,2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1,2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1,2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine ; N-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine

$$$$