Mrv1909 05201915032D          

 26 29  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB15239

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)C1=NN=C(O1)[C@H]1C[C@@H](C1)NC(=O)C1=CC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1

> <INCHI_KEY>
XPEHHUISIBFLHX-RAIGVLPGSA-N

> <FORMULA>
C18H18N4O4

> <MOLECULAR_WEIGHT>
354.366

> <EXACT_MASS>
354.132805076

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33358767805294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-N-[(1r,3r)-3-{5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl}cyclobutyl]-1,2-oxazole-5-carboxamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.6737390143333342

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918940868026201

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.85310106139212

> <JCHEM_PKA_STRONGEST_BASIC>
-1.081390813311277

> <JCHEM_POLAR_SURFACE_AREA>
114.28

> <JCHEM_REFRACTIVITY>
93.58630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 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>
DB15239

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nesolicaftor

> <SYNONYMS>
N-(trans-3-(5-((R)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenylisoxazole-5-carboxamide; Nesolicitor

$$$$