16129483
  -OEChem-10192214353D

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M  END
> <DATABASE_ID>
DB17074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCOC1=CC=C(CCC(N)(CO)CO)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3

> <INCHI_KEY>
JVCPIJKPAKAIIP-UHFFFAOYSA-N

> <FORMULA>
C19H30F3NO3

> <MOLECULAR_WEIGHT>
377.448

> <EXACT_MASS>
377.217778319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958171949553927

> <JCHEM_AVERAGE_POLARIZABILITY>
40.249107799859885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-{2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl}propane-1,3-diol

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.813358107333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766253575424

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411363471902163

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716841188115

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
96.1453

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$