
  Mrv0541 02241222192D          

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   20.6105   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2605   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4355   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4355   -2.8278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8439   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3985   -3.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3985   -5.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7480   -2.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0756   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -3.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5045   -2.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000321

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
QAQREVBBADEHPA-IEXPHMLFSA-N

> <FORMULA>
C24H40N7O17P3S

> <MOLECULAR_WEIGHT>
823.597

> <EXACT_MASS>
823.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.79674127518099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-6.274675022966352

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
176.8349

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
