Mrv1909 01032022192D          

 57 59  0  0  0  0            999 V2000
    2.6740    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0066    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3391    2.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5941    1.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9040    0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -2.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0432    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3288    1.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0288    1.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    2.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8539    1.7078    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.2409    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    2.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    2.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.0048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -3.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.4213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6140   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -2.0182    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
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
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 31 29  1  0  0  0  0
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 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
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 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
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 46 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03415

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCSCC(=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/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
JMFXDZKFFYUOAN-SVHODSNWSA-N

> <FORMULA>
C28H48N7O17P3S2

> <MOLECULAR_WEIGHT>
911.769

> <EXACT_MASS>
911.176094061

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9551811465887297

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76800603176136

> <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-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
-3.787473120098405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <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>
363.6299999999999

> <JCHEM_REFRACTIVITY>
203.212

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03415

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-thiaoctanoyl-CoA

> <SYNONYMS>
3-thiaoctanoyl-coenzyme A

$$$$