Mrv1909 11151915442D          

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    4.3489    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2550    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7609    0.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    1.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7120    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01829

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=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/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

> <INCHI_KEY>
ILWZMFJBPIYQKW-IBOSZNHHSA-N

> <FORMULA>
C21H36N7O16P3

> <MOLECULAR_WEIGHT>
735.4691

> <EXACT_MASS>
735.143137675

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45238056001654

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

> <JCHEM_LOGP>
-5.954896993098402

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883872

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629537

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
346.55999999999995

> <JCHEM_REFRACTIVITY>
155.01390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(L)-canavanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01829

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desulfo-coenzyme A

> <SYNONYMS>
Coenzyme A, desulfo; Desulfo-coa

$$$$