Mrv0541 02241222232D          

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M  END
> <DATABASE_ID>
DB03059

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=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/C25H40N7O18P3S/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/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
OJFDKHTZOUZBOS-CITAKDKDSA-N

> <FORMULA>
C25H40N7O18P3S

> <MOLECULAR_WEIGHT>
851.607

> <EXACT_MASS>
851.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9556317368897864

> <JCHEM_AVERAGE_POLARIZABILITY>
76.32585830022896

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-5.8438834982926

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969564101

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565644358914

> <JCHEM_PKA_STRONGEST_BASIC>
4.887051993274648

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
182.1032

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03059

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetoacetyl-CoA

> <SYNONYMS>
3-Acetoacetyl-CoA; Acetoacetyl coenzyme A; Acetoacetyl-Coenzyme A; S-acetoacetyl-CoA; S-Acetoacetyl-coenzym A; S-acetoacetyl-coenzyme A

$$$$