Mrv1652308111919232D          

 53 55  0  0  1  0            999 V2000
   25.1304   -3.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4630   -2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7955   -3.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0505   -3.9605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3603   -4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -7.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1275   -7.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9558   -7.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413   -7.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6986   -5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6986   -5.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2697   -5.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9841   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4130   -3.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1111   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9841   -3.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2696   -3.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1275   -3.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7775   -3.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4275   -3.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   -4.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6025   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6025   -4.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   -3.5043    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6025   -3.5043    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5655   -4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7405   -5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3905   -5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5655   -5.4530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5655   -6.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9150   -2.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5282   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2506   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2426   -3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5282   -4.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0711   -2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9570   -3.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2427   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9570   -4.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6715   -3.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420   -7.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5565   -8.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5565   -7.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   -7.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853   -7.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6999   -7.2169    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
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 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
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 30 27  1  0  0  0  0
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 31 29  1  0  0  0  0
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 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 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000250

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCC(=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/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
CRFNGMNYKDXRTN-CITAKDKDSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.14239332882603

> <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)-N-(2-{[2-(butanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-4.4739573918092725

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8867291245447841

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191835608277751

> <JCHEM_PKA_STRONGEST_BASIC>
6.456347200670775

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
182.47930000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+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]-N-(2-{[2-(butanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01088

> <GENERIC_NAME>
Butyryl-CoA

$$$$