Mrv1533005141521502D          

 55 57  0  0  0  0            999 V2000
   11.6961  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4106  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251  -12.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5540  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5540  -12.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2685  -13.2586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9829  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6974  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119  -12.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1264  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1264  -14.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5553  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2698  -12.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9842  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9842  -14.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6987  -12.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6987  -12.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4132  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0007  -13.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8257  -12.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1277  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8421  -13.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5566  -13.6711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1441  -14.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2711  -14.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9855  -13.6711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3980  -14.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7000  -13.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4145  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1290  -13.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2152  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6021  -11.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7736  -11.0791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5806  -11.2507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.9666  -10.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9451  -10.2722    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.0222  -12.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3577  -11.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4347  -12.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8826  -13.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2551  -13.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6676  -13.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4746  -13.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0266  -14.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8336  -14.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7717  -15.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9647  -15.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4127  -14.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5608  -12.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8072  -12.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5730  -12.9566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.9691  -12.9566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  2  0  0  0  0
 44 53  1  0  0  0  0
 29 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  CHG  4  37  -1  39  -1  54  -1  55  -1
M  END
> <DATABASE_ID>
CHEM042470

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4

> <INCHI_KEY>
WIOQNWTZBOQTEU-UHFFFAOYSA-J

> <FORMULA>
C26H38N7O18P3S

> <MOLECULAR_WEIGHT>
861.6

> <EXACT_MASS>
861.122883899

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
76.27957239456228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-5.002365792164817

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.903553261901207

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410937003474

> <JCHEM_PKA_STRONGEST_BASIC>
4.945896093939224

> <JCHEM_POLAR_SURFACE_AREA>
392.0199999999999

> <JCHEM_REFRACTIVITY>
182.24330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
β-ketovaleryl-CoA

$$$$