
  Mrv0541 02231218592D          

 51 53  0  0  1  0            999 V2000
    7.7567  -17.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0149  -18.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8398  -18.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0916  -17.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4221  -16.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710  -17.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112  -16.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862  -16.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362  -17.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066  -17.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845  -17.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034  -18.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739  -18.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255  -18.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141  -17.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327  -18.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276  -18.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751  -17.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905  -17.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741  -17.5024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8895  -18.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6730  -17.7937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884  -18.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720  -18.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6874  -18.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4709  -18.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0863  -18.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422  -16.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412  -16.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577  -17.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566  -17.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5192  -19.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028  -19.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391  -17.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8699  -18.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9181  -19.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4853  -19.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2689  -18.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8842  -19.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951  -19.6754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828  -20.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750  -19.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152  -19.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6678  -19.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7160  -20.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2831  -19.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0668  -19.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6821  -20.0911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4657  -19.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0811  -20.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6339  -19.0252    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 20 30  2  0  0  0  0
 22 31  2  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  1  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 39 44  1  0  0  0  0
 39 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000298

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
ZSLZBFCDCINBPY-ZSJPKINUSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.571

> <EXACT_MASS>
809.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40219341837391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-6.975210869966351

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178457

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
172.208

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$
