Mrv1909 12152018142D          

 35 38  0  0  0  0            999 V2000
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   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0182   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1836    2.7067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16169

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(CCC2=NOC3=CC(OCC(O)=O)=C(C)C=C23)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)

> <INCHI_KEY>
WWKYLBGQYALEDL-UHFFFAOYSA-N

> <FORMULA>
C25H23F3N2O4S

> <MOLECULAR_WEIGHT>
504.52

> <EXACT_MASS>
504.133062892

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999146637771447

> <JCHEM_AVERAGE_POLARIZABILITY>
50.65928388469058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-methyl-3-{2-[4-(propan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl}-1,2-benzoxazol-6-yl)oxy]acetic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.429228818892912

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.933461142285947

> <JCHEM_PKA_STRONGEST_BASIC>
2.7271362397378214

> <JCHEM_POLAR_SURFACE_AREA>
85.45

> <JCHEM_REFRACTIVITY>
135.34579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16169

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fonadelpar

> <SYNONYMS>
Fonadelpar

$$$$