4369593
  -OEChem-01022012133D

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M  END
> <DATABASE_ID>
DB07579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HAVIIPIIAVTNFO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(OCC(CO1)OC(=O)NCCNC(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)

> <INCHI_KEY>
HAVIIPIIAVTNFO-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O12

> <MOLECULAR_WEIGHT>
436.37

> <EXACT_MASS>
436.132924221

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99987417997101

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9763555036285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[2-({[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}amino)ethyl]carbamoyl}oxy)-2-methyl-1,3-dioxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.24497989666666783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2251317419320573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6230718313732613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806455519853885

> <JCHEM_POLAR_SURFACE_AREA>
188.18

> <JCHEM_REFRACTIVITY>
91.5682

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$