Mrv1909 05201914282D          

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M  END
> <DATABASE_ID>
DB14820

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=NOCC(C)OC1=CC=C(Cl)C=C1)C1=C(O)CC(CC1=O)C1CCCSC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3

> <INCHI_KEY>
KRQUFUKTQHISJB-UHFFFAOYSA-N

> <FORMULA>
C24H32ClNO4S

> <MOLECULAR_WEIGHT>
466.03

> <EXACT_MASS>
465.1740574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.44022378508408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{[2-(4-chlorophenoxy)propoxy]imino}butyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.938864729666667

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.238365180458905

> <JCHEM_PKA_STRONGEST_BASIC>
1.658061285714057

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
127.46819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-04 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>
DB14820

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Profoxydim

> <SYNONYMS>
TETRIS

$$$$