Mrv1652306222023452D          

 60 62  0  0  1  0            999 V2000
   -2.9315   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   15.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   15.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  1  0  0  0
 16  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  4  0  0  0
 28 16  2  0  0  0  0
 29  7  1  4  0  0  0
 29 23  2  0  0  0  0
 30 12  2  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  2  0  0  0  0
 32 13  2  0  0  0  0
 32 17  1  0  0  0  0
 33 13  1  0  0  0  0
 33 22  1  0  0  0  0
 24 33  1  1  0  0  0
 34 16  1  0  0  0  0
 18 35  1  6  0  0  0
 36 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  2  0  0  0  0
 46 10  1  0  0  0  0
 47 11  1  0  0  0  0
 48 15  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  9  1  0  0  0  0
 54 25  1  0  0  0  0
 55 14  1  0  0  0  0
 15 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 59 20  1  0  0  0  0
 24 60  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022387

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(C)(CC)C(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
LYNVNYDEQMMNMZ-PCLZRLGGSA-N

> <FORMULA>
C26H44N7O17P3S

> <MOLECULAR_WEIGHT>
851.651

> <EXACT_MASS>
851.172723243

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.36324718799239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-[(2-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-3.931045274926354

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8869799249048484

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8192071150093927

> <JCHEM_PKA_STRONGEST_BASIC>
6.4830778811867065

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
187.05380000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylbutyryl-coenzyme A

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022387

> <GENERIC_NAME>
2-Methylbutyryl-CoA

$$$$