
  Mrv0541 08141218162D          

 72 74  0  0  0  0            999 V2000
    1.1370   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2527   26.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6027   26.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4251   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5685   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5698   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2843   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4264   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5711   31.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4277   27.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7424   33.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1018   33.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2856   31.5096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8553   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4075   34.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5913   31.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0392   31.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4277   25.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1612   34.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3213   33.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7132   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1788   32.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4277   26.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2474   35.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1409   25.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9987   25.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8286   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9887   32.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6539   34.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5143   33.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8553   24.4971    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2830   26.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4117   31.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   25.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7132   24.4971    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.0456   30.4281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1497   29.2019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9846   29.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2691   29.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4441   30.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671   28.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3171   28.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5711   30.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   27.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3718   32.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108   30.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   29.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5977   29.8150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8566   29.8596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   28.6221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9974   25.3221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6079   30.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8869   31.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6143   30.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7132   26.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0026   32.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 28 24  1  1  0  0  0
 29 20  1  0  0  0  0
 19 30  1  4  0  0  0
 33 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 25  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 22  1  4  0  0  0
 41 29  2  0  0  0  0
 42 21  1  4  0  0  0
 42 37  2  0  0  0  0
 43 26  2  0  0  0  0
 43 35  1  0  0  0  0
 44 26  1  0  0  0  0
 44 36  2  0  0  0  0
 45 27  2  0  0  0  0
 45 31  1  0  0  0  0
 46 27  1  0  0  0  0
 46 36  1  0  0  0  0
 38 46  1  1  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 32 49  1  6  0  0  0
 50 34  1  0  0  0  0
 51 37  1  0  0  0  0
 59 24  1  0  0  0  0
 60 25  1  0  0  0  0
 61 28  1  0  0  0  0
 61 38  1  0  0  0  0
 33 62  1  6  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  2  0  0  0  0
 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 57  1  0  0  0  0
 66 58  2  0  0  0  0
 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 23  1  0  0  0  0
 67 30  1  0  0  0  0
 28 68  1  6  0  0  0
 32 69  1  1  0  0  0
 33 70  1  1  0  0  0
 71 34  1  0  0  0  0
 38 72  1  6  0  0  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <DATABASE_ID>
M2MDB001668

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCCCCCCCCCCCCC)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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34?,38-/m1/s1

> <INCHI_KEY>
NBCCUIHOHUKBMK-KBEKLFCESA-J

> <FORMULA>
C39H64N7O17P3S

> <MOLECULAR_WEIGHT>
1027.948

> <EXACT_MASS>
1027.329223883

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
103.11706972129417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
1.0058307813664709

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8843022730328944

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206431018660485

> <JCHEM_PKA_STRONGEST_BASIC>
4.930169600985834

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
266.8438000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
