Mrv1652303102018232D          

 37 39  0  0  1  0            999 V2000
   11.4826   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -2.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9116   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9116   -1.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -3.2967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5297   -3.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847   -4.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6097   -4.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6263   -2.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   -5.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -6.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -5.4326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029   -5.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2998   -5.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6616   -3.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260   -6.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -6.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8116   -7.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -6.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3824   -6.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -4.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824   -4.9433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3824   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -5.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -4.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -5.3559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0970   -4.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260   -5.3559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0739   -5.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260   -4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  7  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 10  1  0  0  0  0
  9 17  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  6  0  0  0
 34 15  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  6  0  0  0
 33 21  1  0  0  0  0
 33 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000981

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)CO

> <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>
YWWJKULNWGRYAS-XKKDATLGSA-N

> <FORMULA>
C17H26N3O15P

> <MOLECULAR_WEIGHT>
543.3732

> <EXACT_MASS>
543.110153689

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.01526778802524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,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]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.823154998266714

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.897103776854346

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4815300715179833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21967637344987512

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20133

> <GENERIC_NAME>
CMP-3-Deoxy-D-manno-octulosonate

$$$$