Mrv0541 02231217422D          

 36 38  0  0  1  0            999 V2000
   -2.3071    2.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1473    0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4572   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.7580    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.6947   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5642   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -2.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0529   -3.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -3.0974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5024   -3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -2.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1570   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6065   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -3.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4022   -1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3048   -0.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04482

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[C@]2(C[C@@H](O)[C@H](O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7+,8+,10+,11+,12-,13-,14-,17-/m1/s1

> <INCHI_KEY>
InChIKey=YWWJKULNWGRYAS-QBDUXVKASA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76132307105127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
543.110153689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N3O15P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.945771268742136

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
543.3732

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8990721095770104

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4743154097997535

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7686006935105486

> <JCHEM_POLAR_SURFACE_AREA>
291.59

> <JCHEM_REFRACTIVITY>
108.35629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cmp-2-Keto-3-Deoxy-Octulosonic Acid

$$$$