
  Mrv0541 10101207432D          

 68 70  0  0  0  0            999 V2000
   25.6792    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3937    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1081    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8226    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5371    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2515    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9660    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6805    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3949    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1094    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8239    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5384    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2528    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9673    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6818    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3962    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1107    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8252    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8252    9.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5397    7.7936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.2541    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9686    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6831    8.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3975    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1120    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8265    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5410    8.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2554    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9699    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6844    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2719    7.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0969    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3988    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1133    7.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.8278    7.3811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   47.4153    6.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.2403    8.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.5423    6.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.2567    7.3811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   49.6692    6.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.8442    8.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.9712    7.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.6857    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4001    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4864    8.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2933    8.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7058    8.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.5263    7.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.0784    8.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8320    8.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.7458    7.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2978    6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1048    7.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.0429    6.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.2359    5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6839    6.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.9388    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1538    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6289    9.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.8733    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.0448    9.9731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   51.8518    9.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.2378   10.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2163   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.9699    9.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2554    6.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3975    6.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3962    9.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  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
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 48 57  1  0  0  0  0
 51 57  1  0  0  0  0
 47 58  1  0  0  0  0
 44 58  1  0  0  0  0
 46 59  1  0  0  0  0
 45 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 29 65  1  0  0  0  0
 28 66  1  0  0  0  0
 24 67  1  0  0  0  0
 16 68  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001510

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

> <INCHI_KEY>
WZMAIEGYXCOYSH-UHFFFAOYSA-N

> <FORMULA>
C39H70N7O18P3S

> <MOLECULAR_WEIGHT>
1049.995

> <EXACT_MASS>
1049.371088697

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
105.63644263403263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
0.8020321267368028

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.833259533560613

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.82516417254226

> <JCHEM_PKA_STRONGEST_BASIC>
4.793132816119033

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
248.4088000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
