Mrv1652305132019432D          

 54 56  0  0  1  0            999 V2000
   26.6053   -2.0449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9379   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3504   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2704   -2.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5254   -2.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8353   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -6.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -6.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   -5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -4.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7445   -4.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8880   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7610   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5859   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4590   -2.7858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7445   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6024   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2524   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9023   -2.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0774   -2.3733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4858   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -3.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2154   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8654   -4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -4.3220    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0404   -5.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3899   -1.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7255   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7175   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0031   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5460   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7176   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4320   -3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1464   -1.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3169   -6.0859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7458   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1747   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   -7.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   -7.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 53  1  0  0  0  0
 53 50  1  0  0  0  0
 51 52  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000258

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
UYVZIWWBJMYRCD-ZMHDXICWSA-N

> <FORMULA>
C26H44N7O17P3S

> <MOLECULAR_WEIGHT>
851.651

> <EXACT_MASS>
851.172723243

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.00735349735763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-4.187003273826817

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8869907618463242

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8192081380192442

> <JCHEM_PKA_STRONGEST_BASIC>
6.483432718665319

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
187.0279000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01113

> <GENERIC_NAME>
Isovaleryl-CoA

$$$$