Mrv1652305221920532D          

 50 52  0  0  1  0            999 V2000
    6.6876    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    5.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5879    3.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0532    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    4.6911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8026    4.7409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9205    4.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2531    3.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5023    4.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5080    2.9199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6810    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    3.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4317    0.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    5.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    2.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    5.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    6.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588    4.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    5.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    4.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    5.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    3.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    2.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    2.6005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    5.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    5.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    3.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    3.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    5.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    4.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    3.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  4  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  1  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  1  0  0  0
 17 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 18  1  1  0  0  0
 21 11  2  0  0  0  0
 22  7  2  0  0  0  0
 12 22  1  1  0  0  0
 23 11  1  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 17 24  1  1  0  0  0
 24 19  1  0  0  0  0
 25  5  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
  9 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 37  6  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 39 16  1  0  0  0  0
 39 20  1  0  0  0  0
 20 40  1  6  0  0  0
 41 35  1  0  0  0  0
 41 36  2  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42  8  1  0  0  0  0
  9 43  1  6  0  0  0
 10 44  1  6  0  0  0
 12 45  1  1  0  0  0
 13 46  1  1  0  0  0
 14 47  1  1  0  0  0
 15 48  1  1  0  0  0
 16 49  1  6  0  0  0
 17 50  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022466

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]1([H])O[C@](CC([H])(O)[C@@]1([H])N=C(C)O)(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8?,9-,10-,12-,13-,14-,15-,16-,17-,20-/m1/s1

> <INCHI_KEY>
TXCIAUNLDRJGJZ-GDTVTMGESA-N

> <FORMULA>
C20H31N4O16P

> <MOLECULAR_WEIGHT>
614.4511

> <EXACT_MASS>
614.147267476

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21883010386399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-5.740562122522781

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.95934847850933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4845894703438178

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21961406785414483

> <JCHEM_POLAR_SURFACE_AREA>
320.69

> <JCHEM_REFRACTIVITY>
125.42009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cmp-sialic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022466

> <GENERIC_NAME>
Cytidine monophosphate N-acetylneuraminic acid

$$$$