
  Mrv0541 02231219502D          

 65 67  0  0  1  0            999 V2000
   15.3702  -12.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9832  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117  -11.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0271  -11.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555  -10.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709  -10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8994   -9.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1147   -9.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9432   -8.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -8.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9870   -7.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024   -7.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462   -5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900   -4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185   -4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2396  -10.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0680  -10.9931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6201  -11.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3143  -11.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2076  -12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4006  -12.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7875  -12.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9590  -13.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5431  -13.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3908  -13.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7257  -14.2267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.5732  -14.4093    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1000   -8.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6876   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6876   -8.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8625   -9.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8625   -8.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4500   -8.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9933   -9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1000   -7.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4406  -11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7328  -14.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7938  -13.4471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.8980  -14.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3459  -14.0602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1635  -14.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2031  -13.5727    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.6932  -15.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9481  -14.3573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2452  -15.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9903  -16.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7354  -17.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7749  -16.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2057  -16.2847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7641  -17.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -16.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0341  -15.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8079  -16.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6364  -15.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8517  -15.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6802  -14.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8956  -14.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2934  -14.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7240  -13.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9394  -13.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7679  -12.5891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  0  0  0  0
 22 26  1  6  0  0  0
 28 27  2  0  0  0  0
 26 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 18  1  0  0  0  0
 32 18  1  0  0  0  0
 38 37  2  0  0  0  0
 31 32  2  0  0  0  0
 31 38  1  0  0  0  0
 39 33  1  0  0  0  0
 22 20  1  0  0  0  0
 20 40  1  6  0  0  0
 43 44  2  0  0  0  0
 42 44  1  0  0  0  0
 41 44  1  0  0  0  0
 25 44  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 45 48  2  0  0  0  0
 41 48  1  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 50  1  0  0  0  0
 53 50  1  0  0  0  0
 55 54  2  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  6  0  0  0
 57 55  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 60  2  0  0  0  0
 63 61  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
  2 65  1  0  0  0  0
M  CHG  4  29  -1  30  -1  42  -1  46  -1
M  END
> <DATABASE_ID>
M2MDB000541

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCC\C=C\C(=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
JUPAQFRKPHPXLD-MSHHSVQMSA-J

> <FORMULA>
C37H60N7O17P3S

> <MOLECULAR_WEIGHT>
999.895

> <EXACT_MASS>
999.297923755

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
98.7662791015352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-({2-[(2E)-hexadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
-0.26412555496635143

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581495

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
233.25440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-hexadec-2-enoyl-coa(4-)

> <JCHEM_VEBER_RULE>
0

$$$$
