Mrv1652306252022302D          

 54 56  0  0  1  0            999 V2000
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   23.9021   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2166   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0415   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0415   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4500   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9673   -2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102   -0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
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  5 33  1  6  0  0  0
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  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
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 36 37  2  0  0  0  0
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 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB030144

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](O)CC(=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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-WZZMXTMRSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.62

> <EXACT_MASS>
853.151989708

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.22945135181149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-6.04527939814796

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.0284

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxybutanoyl-coa

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030144

> <GENERIC_NAME>
(R)-3-hydroxybutanoyl-CoA

$$$$