
  Mrv0541 10231213592D          

 65 67  0  0  0  0            999 V2000
    9.8906   12.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406   12.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   17.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   17.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   17.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   17.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   16.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   15.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   17.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   17.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   17.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    8.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656   12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1829    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   17.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    7.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9222   16.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   17.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   17.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554    7.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8167    6.8964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0097    7.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0656   13.6634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0228    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017    7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   14.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2292    7.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0656   12.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765    7.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222   17.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   14.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366    6.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5155    6.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2692    8.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0497    7.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   16.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   16.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   17.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   18.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   16.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    6.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801   14.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   13.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    7.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    5.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    7.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   10.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    8.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051   10.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   10.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    9.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801   11.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6772    8.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966    6.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801    9.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120    6.7708    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4946    9.5384    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801   10.7759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   17.7884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    7.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2975    6.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1849    7.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   13.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6785    6.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  4  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  1  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 20 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  9  1  4  0  0  0
 31 18  2  0  0  0  0
 32  8  1  4  0  0  0
 32 27  2  0  0  0  0
 33 14  2  0  0  0  0
 33 25  1  0  0  0  0
 34 14  1  0  0  0  0
 34 26  2  0  0  0  0
 35 15  2  0  0  0  0
 35 21  1  0  0  0  0
 36 15  1  0  0  0  0
 36 26  1  0  0  0  0
 28 36  1  1  0  0  0
 37 16  2  0  0  0  0
 38 18  1  0  0  0  0
 39 19  2  0  0  0  0
 40 19  1  0  0  0  0
 41 20  2  0  0  0  0
 22 42  1  6  0  0  0
 24 43  1  1  0  0  0
 44 27  1  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 17  1  0  0  0  0
 54 28  1  0  0  0  0
 23 55  1  6  0  0  0
 57 45  1  0  0  0  0
 57 46  1  0  0  0  0
 57 47  2  0  0  0  0
 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 20  1  0  0  0  0
 17 61  1  6  0  0  0
 22 62  1  1  0  0  0
 23 63  1  1  0  0  0
 24 64  1  1  0  0  0
 28 65  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001581

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CC=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/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
IFFFDKYRRUVOFP-NOQDIWQESA-N

> <FORMULA>
C29H44N7O20P3S

> <MOLECULAR_WEIGHT>
935.681

> <EXACT_MASS>
935.157467109

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
83.17093976182854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-({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)-6,8-dioxooct-3-enoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-3.7143912067190925

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8806700452564673

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202982212273087

> <JCHEM_PKA_STRONGEST_BASIC>
4.8253273113445845

> <JCHEM_POLAR_SURFACE_AREA>
424.9800000000001

> <JCHEM_REFRACTIVITY>
204.35850000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-({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)-6,8-dioxooct-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
