Mrv1652311131907572D          

 22 22  0  0  0  0            999 V2000
 9985.8394 9985.0642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9986.5531 9985.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.2688 9985.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9824 9985.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5531 9986.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8394 9984.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4098 9984.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6953 9983.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9808 9984.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6953 9983.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9788 9985.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4098 9987.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6953 9987.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1243 9987.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1243 9987.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1243 9984.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4098 9986.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.6964 9986.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6964 9985.4764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.4098 9985.0646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.1233 9985.4764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.1233 9986.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  1  0  0  0  0
  1 21  1  0  0  0  0
 21 16  1  6  0  0  0
 20  7  1  6  0  0  0
 19 11  1  1  0  0  0
 17 12  1  0  0  0  0
 17 15  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000230

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-PFQGKNLYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.818468332190793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10700253474434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9966581465692994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430861642982186

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-neu5ac

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000230

> <GENERIC_NAME>
N-Acetylneuraminic acid

> <SYNONYMS>
5-(acetylamino)-3,5-dideoxy-D-glycero-b-D-galacto-2-Nonulopyranosonate; 5-(acetylamino)-3,5-dideoxy-D-glycero-b-D-galacto-2-Nonulopyranosonic acid; 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonate; 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid; 5-(acetylamino)-3,5-dideoxy-delta-glycero-beta-delta-galacto-2-Nonulopyranosonate; 5-(acetylamino)-3,5-dideoxy-delta-glycero-beta-delta-galacto-2-Nonulopyranosonic acid; 5-(acetylamino)-3,5-dideoxy-delta-glycero-delta-galacto-2-Nonulosonate; 5-(acetylamino)-3,5-dideoxy-delta-glycero-delta-galacto-2-Nonulosonic acid; 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonate; 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonic acid; 5-acetamido-3,5-dideoxy-delta-glycero-delta-galacto-Nonulosonate; 5-acetamido-3,5-dideoxy-delta-glycero-delta-galacto-Nonulosonic acid; 5-N-Acetyl-b-D-neuraminic acid; 5-N-Acetyl-beta-D-neuraminic acid; 5-N-Acetyl-beta-delta-neuraminic acid; 5-N-Acetyl-D-neuraminate; 5-N-Acetyl-D-neuraminic acid; 5-N-Acetyl-delta-neuraminate; 5-N-Acetyl-delta-neuraminic acid; 5-N-Acetylneuraminate; 5-N-Acetylneuraminic acid; Aceneuramate; Aceneuramic acid; Acetylneuraminate; Acetylneuraminic acid; b-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulopyranosonate; b-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulopyranosonic acid; b-sialic acid; beta-5-acetamido-3,5-dideoxy-delta-glycero-delta-galacto-Nonulopyranosonate; beta-5-acetamido-3,5-dideoxy-delta-glycero-delta-galacto-Nonulopyranosonic acid; Beta-sialic acid; Lactaminate; Lactaminic acid; N-Acetyl-b-D-neuraminate; N-Acetyl-b-D-neuraminic acid; N-Acetyl-b-neuraminate; N-Acetyl-beta-delta-neuraminate; N-Acetyl-beta-delta-neuraminic acid; N-Acetyl-beta-neuraminate; N-Acetyl-D-neuraminate; N-Acetyl-D-neuraminic acid; N-Acetyl-delta-neuraminate; N-Acetyl-delta-neuraminic acid; N-acetyl-neuraminate; N-Acetyl-neuraminic acid; N-Acetylneuramate; N-Acetylneuramic acid; N-Acetylneuraminate; N-Acetylneuraminic acid; N-Acetylsialate; N-Acetylsialic acid; NAN; NANA; Neu5Ac; Sialic acid

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