Mrv1652303102016492D          

 39 41  0  0  1  0            999 V2000
   13.2353   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   -8.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -10.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9498   -9.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -10.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3787   -9.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -11.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3787  -11.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353  -11.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -12.3310    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208  -13.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064  -13.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -12.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189  -14.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -13.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919  -14.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774  -15.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2911  -16.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842  -16.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0717  -15.4961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2512  -15.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237  -14.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4522  -14.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486  -16.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335  -17.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980  -18.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775  -18.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419  -19.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926  -17.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432  -16.3830    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096022

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-IUPDHGCPSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14680972561175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096022

> <GENERIC_NAME>
UDP-N-acetyl-D-mannosamine

$$$$