Mrv0541 02231220442D          

 57 59  0  0  1  0            999 V2000
   16.2396  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -9.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -13.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -9.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956  -11.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706   -5.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8108  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7168  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3831  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -14.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -6.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -11.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9542  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2396  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0812  -10.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -11.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -9.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956  -10.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -9.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5101  -10.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5253  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -7.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8108  -12.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5417  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0330   -7.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -5.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9706   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9706   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5581   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0963  -13.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686  -14.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2706   -6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6681  -12.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
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 26  2  1  6  0  0  0
 29  2  1  6  0  0  0
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  3 35  1  0  0  0  0
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 32  6  1  1  0  0  0
 33  7  1  6  0  0  0
 40  8  1  1  0  0  0
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 36  9  1  6  0  0  0
 10 43  1  0  0  0  0
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 38 11  1  1  0  0  0
 12 39  1  0  0  0  0
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 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006579

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1

> <INCHI_KEY>
INZOTETZQBPBCE-NYLDSJSYSA-N

> <FORMULA>
C31H52N2O23

> <MOLECULAR_WEIGHT>
820.7442

> <EXACT_MASS>
820.29608598

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25128124662123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.753391028

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.287729567978577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.888138360734149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803395426762

> <JCHEM_POLAR_SURFACE_AREA>
410.7099999999999

> <JCHEM_REFRACTIVITY>
172.00109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sialyl-lewis A

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006579

> <GENERIC_NAME>
3-Sialyl Lewis

> <SYNONYMS>
3'-Sialyl Lewis A; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea

$$$$