
  Mrv0541 10231213582D          

 63 65  0  0  0  0            999 V2000
   10.4797   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   16.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   13.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512    9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125    9.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5112   17.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   18.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444    8.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    8.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    8.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   14.8194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6119    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   15.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182    8.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6547   13.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3655    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   18.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   16.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    7.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582    9.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    8.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   17.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   18.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   19.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413    7.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   15.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    8.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    8.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711    9.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441   11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   10.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    7.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    7.9268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   10.6944    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   11.9319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   18.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    8.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   14.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    8.0750    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
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  1  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  4  0  0  0
 29 16  2  0  0  0  0
 30  6  1  4  0  0  0
 30 25  2  0  0  0  0
 31 12  2  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  2  0  0  0  0
 33 13  2  0  0  0  0
 33 19  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 26 34  1  1  0  0  0
 35 14  2  0  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 39 18  2  0  0  0  0
 20 40  1  6  0  0  0
 22 41  1  1  0  0  0
 42 25  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 52 26  1  0  0  0  0
 21 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58  8  1  0  0  0  0
 58 18  1  0  0  0  0
 15 59  1  6  0  0  0
 20 60  1  1  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 26 63  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000926

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=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/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
VKKKAAPGXHWXOO-BIEWRJSYSA-N

> <FORMULA>
C27H42N7O20P3S

> <MOLECULAR_WEIGHT>
909.644

> <EXACT_MASS>
909.141817045

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
79.62366805593255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-4.241566923686446

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8812661368266648

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820355033641269

> <JCHEM_PKA_STRONGEST_BASIC>
4.829870194190744

> <JCHEM_POLAR_SURFACE_AREA>
424.9800000000001

> <JCHEM_REFRACTIVITY>
194.03990000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
