
  Mrv0541 02231219472D          

 61 63  0  0  1  0            999 V2000
   21.7766  -14.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920  -15.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7370  -15.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3245  -14.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9120  -15.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6571  -15.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8725  -14.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594  -15.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271  -16.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6067  -16.3659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6929  -15.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5204  -17.1864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7862  -16.2797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.8565  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2690  -13.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6190  -13.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8565  -12.5316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315  -12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4440  -15.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1114  -14.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0940  -13.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2220  -16.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6902  -14.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297  -14.2577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2198  -15.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748  -15.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3471  -13.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3256  -13.8089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7117  -14.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5186  -13.9804    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4567  -14.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498  -15.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428  -15.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8213  -15.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4783  -14.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0805  -14.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936  -14.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914  -13.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5221  -13.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9637  -11.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052  -10.5212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3613  -11.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -9.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8468   -9.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4599   -8.6102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9014   -7.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2883   -7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038   -7.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907   -8.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4929   -8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084   -8.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -8.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -8.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999   -9.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  5  9  1  6  0  0  0
 11 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20  1  1  0  0  0  0
 15  1  1  0  0  0  0
 21 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 22 16  1  0  0  0  0
  5  3  1  0  0  0  0
  3 23  1  6  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 24 27  1  0  0  0  0
  8 27  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 28 31  2  0  0  0  0
 24 31  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  6  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  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
 48 50  1  0  0  0  0
M  CHG  4  12  -1  13  -1  25  -1  29  -1
M  END
> <DATABASE_ID>
M2MDB000522

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCC\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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
IRFYVBULXZMEDE-DEEZISNZSA-J

> <FORMULA>
C33H52N7O17P3S

> <MOLECULAR_WEIGHT>
943.789

> <EXACT_MASS>
943.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.80259872556519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-({2-[(2E)-dodec-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>
2.22

> <JCHEM_LOGP>
-2.0424002149663516

> <ALOGPS_LOGS>
-2.60

> <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>
374.94999999999993

> <JCHEM_REFRACTIVITY>
214.8504

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-dodec-2-enoyl-coa(4-)

> <JCHEM_VEBER_RULE>
0

$$$$
