
  Mrv0541 02231219502D          

 63 65  0  0  1  0            999 V2000
   27.3431  -12.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -12.4972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6403  -13.5199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0616  -13.3731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491  -14.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128  -13.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553  -14.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9719  -14.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6190  -11.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537  -11.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3085  -13.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780  -13.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1240  -14.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1565  -12.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0741  -14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985  -12.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5078  -17.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -15.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -17.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -18.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4107  -13.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2534  -13.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663  -13.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4830  -13.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -16.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5730  -12.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8992  -14.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6575  -13.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7818  -12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0287  -12.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4501  -12.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3604  -12.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2032  -12.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6073  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8715  -11.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9390  -12.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0789  -13.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6246  -12.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1859  -12.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320  -13.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2928  -11.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5176  -13.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5003  -13.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7645  -12.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9217  -12.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6748  -13.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0962  -13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
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 32 22  1  1  0  0  0
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 47 49  1  0  0  0  0
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 49 51  1  0  0  0  0
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 53 56  1  0  0  0  0
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 56 59  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000542

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1

> <INCHI_KEY>
MBCVYCOKMMMWLX-IKUURZALSA-N

> <FORMULA>
C35H60N7O17P3S

> <MOLECULAR_WEIGHT>
975.874

> <EXACT_MASS>
975.297923755

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.68439777092169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
-1.1532628849663547

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
228.53920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
