3042
  -OEChem-10051719233D

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M  END
> <DATABASE_ID>
DB00804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

> <INCHI_KEY>
CURUTKGFNZGFSE-UHFFFAOYSA-N

> <FORMULA>
C19H35NO2

> <MOLECULAR_WEIGHT>
309.4867

> <EXACT_MASS>
309.266779369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892047125081724

> <JCHEM_AVERAGE_POLARIZABILITY>
37.516675343722724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.925893146666668

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051964023164

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$