
  Mrv0541 08131209002D          

 64 66  0  0  0  0            999 V2000
   -1.7691   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   24.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   20.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   27.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   19.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2348   24.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8046   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   27.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   25.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9885   24.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   19.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1105   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706   26.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280   25.9746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3770   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9380   26.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031   28.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4636   26.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   20.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   17.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   20.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3610   25.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   18.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   17.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   23.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0990   22.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9338   22.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   22.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934   24.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   23.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   21.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211   25.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600   23.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469   23.2880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8059   23.3326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   18.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   18.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5572   24.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362   24.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5636   23.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   19.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   26.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  1  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 23 18  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  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 10  1  4  0  0  0
 31 19  2  0  0  0  0
 32  9  1  4  0  0  0
 32 27  2  0  0  0  0
 33 15  2  0  0  0  0
 33 25  1  0  0  0  0
 34 15  1  0  0  0  0
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 35 16  2  0  0  0  0
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 36 16  1  0  0  0  0
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 28 36  1  1  0  0  0
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 58 11  1  0  0  0  0
 58 20  1  0  0  0  0
 17 59  1  1  0  0  0
 18 60  1  6  0  0  0
 22 61  1  1  0  0  0
 62 23  1  0  0  0  0
 24 63  1  6  0  0  0
 28 64  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000536

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(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)C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23?,24-,28+/m0/s1

> <INCHI_KEY>
ATVGTMKWKDUCMS-RPMKOLKISA-N

> <FORMULA>
C29H50N7O18P3S

> <MOLECULAR_WEIGHT>
909.73

> <EXACT_MASS>
909.214588057

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
83.38214605214534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,4R,5R)-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-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-3.6436545232631974

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332595335606134

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.82516417254226

> <JCHEM_PKA_STRONGEST_BASIC>
4.793132816119033

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
202.3988000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
