Mrv1909 11221903092D          

 39 41  0  0  0  0            999 V2000
    3.2538    0.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0444    0.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6629    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1848   -0.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4978   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    1.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    0.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    0.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -0.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4336   -0.8335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7191   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5770   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8625   -0.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5770    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    1.2289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    1.2289    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
 34 26  1  0  0  0  0
 34 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 35  1  1  0  0  0
 32 33  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02554

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
FQANCGQCBCUSMI-JZMIEXBBSA-N

> <FORMULA>
C15H24N2O19P2S

> <MOLECULAR_WEIGHT>
630.366

> <EXACT_MASS>
630.01692031

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.425944008231696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-5.286215361333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.733025047403769

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2682042108903648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628414152

> <JCHEM_POLAR_SURFACE_AREA>
325.67999999999995

> <JCHEM_REFRACTIVITY>
114.84979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02554

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UDP-6-sulfoquinovose

$$$$