Mrv1533006051512332D          
 
 57 59  0  0  1  0            999 V2000
    6.5720  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2877  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1456  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8601  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5745  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865  -10.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -12.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167  -12.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1456  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1456  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3995  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2245  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3995  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3963   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512   -8.4141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9838   -7.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163   -8.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4288   -8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8812   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -9.8662    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5312   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062  -10.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3190   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3190   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6045   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4610   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4610   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756   -6.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5969   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4219   -8.4162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4219   -7.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2469   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4219  -10.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477  -11.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410  -11.7163    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7376  -12.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410  -10.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266  -11.3038    0.0000 C   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
  3  4  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
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  1  54   1
M  END
> <DATABASE_ID>
M2MDB005775

> <DATABASE_NAME>
M2MDB

> <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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
QAMRRBGWSPTAEJ-SVHODSNWSA-O

> <FORMULA>
C28H50N8O17P3S

> <MOLECULAR_WEIGHT>
895.73

> <EXACT_MASS>
895.22220077

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
81.56309122691553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[4-(trimethylazaniumyl)butanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-9.286262096922448

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
211.00499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-butyrobetainyl-coa

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23901

> <GENERIC_NAME>
4-Trimethylammoniobutanoyl-CoA

$$$$