71734864
  -OEChem-09082316033D

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    4.0895    0.0215    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -0.0091   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCOC(=O)CN(C)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-15(20)14-19(2)16(17)18/h3-14H2,1-2H3,(H3,17,18)

> <INCHI_KEY>
AEKJLAYKIYFBGU-UHFFFAOYSA-N

> <FORMULA>
C16H33N3O2

> <MOLECULAR_WEIGHT>
299.459

> <EXACT_MASS>
299.257277315

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.011090427141152

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33142172713514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyl 2-(N-methylcarbamimidamido)acetate

> <JCHEM_LOGP>
3.8070721486666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54018663811606

> <JCHEM_PKA_STRONGEST_BASIC>
11.269867689802524

> <JCHEM_POLAR_SURFACE_AREA>
79.41

> <JCHEM_REFRACTIVITY>
97.46340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 2-(N-methylcarbamimidamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$