Mrv1652303262014172D          

 58 60  0  0  1  0            999 V2000
   11.3917  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -12.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960  -11.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315  -10.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -10.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852  -10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -8.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -7.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5668   -7.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4314   -6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -7.1828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   -7.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -6.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -7.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305  -14.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -13.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507  -13.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2712  -13.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4273  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574  -10.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -9.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695   -9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0060   -9.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9255   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -8.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5967   -6.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -7.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 43 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029085

> <DATABASE_NAME>
foodb

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1

> <INCHI_KEY>
OTEACGAEDCIMBS-IDOHWZMPSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.74085118229512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-6.398605361473962

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.897633643227247

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207522670408349

> <JCHEM_PKA_STRONGEST_BASIC>
3.801381753247355

> <JCHEM_POLAR_SURFACE_AREA>
421.15999999999997

> <JCHEM_REFRACTIVITY>
193.8188000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-6-({2-[3-(3-{[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029085

> <GENERIC_NAME>
(3S)-3-Hydroxyadipyl-CoA

$$$$