Mrv1652306222023432D          
 60 62  0  0  1  0            999 V2000
    0.7578   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   20.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   26.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   23.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   24.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262   15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   24.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   25.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   25.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   18.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   25.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   25.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   24.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281   24.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   14.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   17.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   25.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   25.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   23.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   24.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   14.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   13.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   15.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   25.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   18.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   18.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   24.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   26.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   25.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   21.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   23.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   22.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   20.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   23.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   25.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   22.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   25.3378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   22.5703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   21.3328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   14.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   24.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   25.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   24.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   25.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  4  0  0  0
 27 14  2  0  0  0  0
 28  6  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 33 14  1  0  0  0  0
 34 15  2  0  0  0  0
 35 15  1  0  0  0  0
 36 16  2  0  0  0  0
 18 37  1  6  0  0  0
 38 20  1  0  0  0  0
 39 23  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 13  1  0  0  0  0
 49 24  1  0  0  0  0
 19 50  1  1  0  0  0
 52 40  1  0  0  0  0
 52 41  1  0  0  0  0
 52 42  2  0  0  0  0
 52 50  1  0  0  0  0
 53 43  1  0  0  0  0
 53 44  2  0  0  0  0
 53 47  1  0  0  0  0
 53 51  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  2  0  0  0  0
 54 48  1  0  0  0  0
 54 51  1  0  0  0  0
 55  8  1  0  0  0  0
 55 16  1  0  0  0  0
 13 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 59 20  1  0  0  0  0
 24 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029531
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1
> <INCHI_KEY>
VNOYUJKHFWYWIR-FZEDXVDRSA-N
> <FORMULA>
C25H40N7O19P3S
> <MOLECULAR_WEIGHT>
867.607
> <EXACT_MASS>
867.131252359
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
76.25599387891185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-oxobutanoic acid
> <ALOGPS_LOGP>
-0.44
> <JCHEM_LOGP>
-6.057050251482927
> <ALOGPS_LOGS>
-2.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.8959580727344822
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205988627442862
> <JCHEM_PKA_STRONGEST_BASIC>
4.243758965904162
> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999
> <JCHEM_REFRACTIVITY>
183.1013000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$