Mrv2304 05312314082D          

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   -2.0292   -1.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003342

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.NCCCC[C@H](N)C(O)=O.CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC1=CC=C(OCC(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F3O5S.C6H14N2O2.2H2O/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26;7-4-2-1-3-5(8)6(9)10;;/h4-10,17H,3,11-13H2,1-2H3,(H,25,26);5H,1-4,7-8H2,(H,9,10);2*1H2/t17-;5-;;/m10../s1

> <INCHI_KEY>
WTKSWPYGZDCUNQ-JZXFCXSPSA-N

> <FORMULA>
C27H41F3N2O9S

> <MOLECULAR_WEIGHT>
626.69

> <EXACT_MASS>
626.248486571

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000169354201398481

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04028772408188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid 2-(4-{[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl}-2-methylphenoxy)acetic acid dihydrate

> <JCHEM_LOGP>
5.067008567000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
108.59729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
seladelpar lysine dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003342

> <NAME>
Seladelpar lysine

> <DRUG_DRUGBANK_ID>
DB12390

> <DRUG_NAME>
Seladelpar

> <CAS_NUMBER>
928821-40-3

> <UNII>
N1429130KR

$$$$