
  Mrv0541 02241222202D          

 67 69  0  0  1  0            999 V2000
   14.6361  -14.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9687  -13.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3812  -14.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3012  -14.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5562  -14.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8661  -15.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759  -18.4638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470  -18.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043  -16.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615  -17.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043  -15.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754  -15.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898  -15.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188  -14.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917  -13.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043  -14.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167  -13.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898  -14.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7752  -14.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332  -14.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832  -14.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9332  -14.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582  -13.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582  -15.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082  -13.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082  -15.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582  -14.3387    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082  -14.3387    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5166  -13.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712  -15.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2462  -16.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8962  -16.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712  -16.2874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712  -17.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4207  -13.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0338  -14.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7563  -13.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7482  -13.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0338  -15.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5768  -13.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628  -14.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7484  -15.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628  -15.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772  -13.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477  -18.0513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621  -19.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4911  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6345  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3490  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0635  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7780  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4924  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069  -18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069  -19.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4924  -19.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7780  -19.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0635  -19.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3490  -19.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6345  -19.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201  -19.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001759

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCC\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/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)/b19-18+/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
NBCCUIHOHUKBMK-ZDDAFBBHSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
104.09704727459497

> <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[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
0.6250117750336495

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.9432

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-octadec-2-enoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
