Mrv1652303102016522D          

 35 38  0  0  1  0            999 V2000
    9.6795  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949  -13.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795  -11.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399  -13.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3939  -13.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949  -11.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085  -11.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249  -14.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1085  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100  -12.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553  -14.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553  -14.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399  -15.1505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6067  -16.6859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879  -15.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741  -16.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939  -10.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217  -16.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229  -13.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499  -14.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916  -17.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393  -17.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949  -15.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229  -14.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085  -14.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5374  -14.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5374  -15.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2519  -15.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2519  -16.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9663  -16.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7200  -16.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2721  -17.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8596  -17.8931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0525  -17.7216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  1  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 12  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 18  8  2  0  0  0  0
 14  9  1  0  0  0  0
  9 21  1  6  0  0  0
 20 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 16  1  1  0  0  0
 14 13  1  0  0  0  0
 14 24  1  6  0  0  0
 17 15  1  0  0  0  0
 19 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096077

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC(=O)CCCCC1CCSS1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N5O9PS2/c24-11(4-2-1-3-9-5-6-34-35-9)20-18-21-15-12(16(27)22-18)19-8-23(15)17-14(26)13(25)10(32-17)7-31-33(28,29)30/h8-10,13-14,17,25-26H,1-7H2,(H2,28,29,30)(H2,20,21,22,24,27)/t9?,10-,13-,14-,17-/m1/s1

> <INCHI_KEY>
DVZGUOFXTLKZTJ-LQLSJNDNSA-N

> <FORMULA>
C18H26N5O9PS2

> <MOLECULAR_WEIGHT>
551.531

> <EXACT_MASS>
551.090955347

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2259510923818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{2-[5-(1,2-dithiolan-3-yl)pentanamido]-6-oxo-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.8557079189658724

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249797481727976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.289255960272211

> <JCHEM_PKA_STRONGEST_BASIC>
0.36496215782533403

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
126.66549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-{2-[5-(1,2-dithiolan-3-yl)pentanamido]-6-oxo-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096077

> <GENERIC_NAME>
Lipoyl-GMP

$$$$