Mrv1909 05201915002D          

 36 39  0  0  1  0            999 V2000
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   -2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -0.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=C(O2)C=CC=C3)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

> <INCHI_KEY>
ZHKNLJLMDFQVHJ-RUZDIDTESA-N

> <FORMULA>
C28H30N2O6

> <MOLECULAR_WEIGHT>
490.556

> <EXACT_MASS>
490.210386694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85930507669053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{[(1,3-benzoxazol-2-yl)[3-(4-methoxyphenoxy)propyl]amino]methyl}phenoxy)butanoic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.794569148000003

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.941537000246488

> <JCHEM_PKA_STRONGEST_BASIC>
0.38707009962420624

> <JCHEM_POLAR_SURFACE_AREA>
94.26000000000002

> <JCHEM_REFRACTIVITY>
134.68410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15212

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pemafibrate

> <SYNONYMS>
Pemafibrate

$$$$