
  Mrv0541 08131209272D          

 64 67  0  0  0  0            999 V2000
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    3.0038   15.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   15.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  6  2  0  0  0  0
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 19 60  1  6  0  0  0
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 63 25  1  0  0  0  0
 29 64  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000968

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

> <INCHI_KEY>
NHDPIYICCBKNNJ-YUXRTGJASA-N

> <FORMULA>
C30H42N7O18P3S

> <MOLECULAR_WEIGHT>
913.677

> <EXACT_MASS>
913.151987801

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.099497310723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-3.6897566486424553

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332581692030807

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640258548747

> <JCHEM_PKA_STRONGEST_BASIC>
4.791846191299837

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
203.41260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoyl acetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
