Mrv1909 11151922402D          

 60 62  0  0  0  0            999 V2000
    2.6740    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0066    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3391    2.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9040    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5005   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5544    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0718    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    3.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    1.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -1.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1855   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -2.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9578   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8158   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 24  1  0  0  0  0
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 36 35  1  0  0  0  0
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 51 53  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03192

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC[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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
HIVSMYZAMUNFKZ-PDQACDDGSA-N

> <FORMULA>
C31H54N7O18P3S

> <MOLECULAR_WEIGHT>
937.783

> <EXACT_MASS>
937.245888185

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
89.67333350942108

> <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-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-3.484032031765073

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.921927296988387

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723845

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
210.5574

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03192

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01712

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
(R)-3-hydroxydecanoyl-coenzyme A

$$$$