Mrv1652309032023592D          

 36 38  0  0  1  0            999 V2000
   24.0281  -10.2408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8185   -9.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3852   -9.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7874  -11.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4371  -10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9904   -9.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7150  -10.2614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9590  -11.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2721  -11.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2241  -10.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2722  -11.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7671   -8.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9280  -10.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4710  -11.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3925   -9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3439  -10.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1762   -9.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5223  -10.5812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009  -10.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190  -11.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190   -9.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796  -10.5778    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8726  -11.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8726   -9.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0548  -10.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3402  -10.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3402  -11.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0548  -12.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9113  -11.8153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1968  -12.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6258  -12.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9113  -10.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1968  -10.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822  -10.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6258  -10.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6258  -13.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 24  2  0  0  0  0
 26 25  1  6  0  0  0
 27 26  1  0  0  0  0
 35 26  1  0  0  0  0
 35 32  1  0  0  0  0
 32 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 30  1  6  0  0  0
 31 36  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000651

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
HSCJRCZFDFQWRP-JZMIEXBBSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39041999146114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176325128018932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.45579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-α-D-glucose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04171

> <GENERIC_NAME>
UDP-Glucose

$$$$