Mrv1909 05201914332D          

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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0572   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -4.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -4.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -3.6295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14894

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)[C@H]1C[C@@H](NC(=O)C2(CC2)C2=CC3=C(OC(F)(F)O3)C=C2)C2=C(O1)C=C(OC(F)F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1

> <INCHI_KEY>
QVDYQHXNAQHIKH-TZIWHRDSSA-N

> <FORMULA>
C28H21F4NO7

> <MOLECULAR_WEIGHT>
559.47

> <EXACT_MASS>
559.125414672

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64566719115044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R,4R)-4-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-7-(difluoromethoxy)-3,4-dihydro-2H-1-benzopyran-2-yl]benzoic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
6.404893903333333

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.420394177278617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0624040298231705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6425515637448906

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000002

> <JCHEM_REFRACTIVITY>
126.84810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 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>
DB14894

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Galicaftor

> <SYNONYMS>
Galicaftor

$$$$