Mrv0541 07191209212D          
 
 55 57  0  0  1  0            999 V2000
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    8.7154  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3963   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512   -8.4141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7062  -10.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3190   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4610   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4219   -8.4162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2469   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02563

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
OEXFMSFODMQEPE-HDRQGHTBSA-N

> <FORMULA>
C27H46N7O17P3S

> <MOLECULAR_WEIGHT>
865.677

> <EXACT_MASS>
865.188373307

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.955181145046298

> <JCHEM_AVERAGE_POLARIZABILITY>
78.32063689037452

> <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)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-4.031495624765072

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883879

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629554

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
190.63790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02563

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexanoyl-CoA

> <SYNONYMS>
caproyl-CoA; caproyl-coenzyme A; Hexanoyl-Coenzyme A; n-hexanoyl-CoA; n-hexanoyl-coenzyme A; S-hexanoyl-CoA; S-Hexanoyl-coenzym-A; S-hexanoyl-coenzyme-A

$$$$