Mrv1652306031607472D          

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M  END
> <DATABASE_ID>
CHEM044138

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCOC(O)NC1=CC(N=C(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)C=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H28F18N4O8S2/c1-4-46(56(50,51)24(40,41)20(30,31)18(26,27)22(34,35)36)8-10-54-16(48)44-14-7-6-13(3)15(12-14)45-17(49)55-11-9-47(5-2)57(52,53)25(42,43)21(32,33)19(28,29)23(37,38)39/h6-7,12,16,44,48H,4-5,8-11H2,1-3H3,(H,45,49)

> <INCHI_KEY>
NSMGTPZGZBMGJW-UHFFFAOYSA-N

> <FORMULA>
C25H28F18N4O8S2

> <MOLECULAR_WEIGHT>
918.61

> <EXACT_MASS>
918.10611316

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69756909841436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-N-[2-({[3-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy](hydroxy)methylidene}amino)-4-methylphenyl]amino}(hydroxy)methoxy)ethyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.856634958333334

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.855003736933185

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8941973848549294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4990532377922205

> <JCHEM_POLAR_SURFACE_AREA>
158.06999999999996

> <JCHEM_REFRACTIVITY>
159.20890000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-N-[2-({[3-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy](hydroxy)methylidene}amino)-4-methylphenyl]amino}(hydroxy)methoxy)ethyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(N-ethylnonafluorobutanesulfonamido)ethyl N-[5-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy](hydroxy)methyl}amino)-2-methylphenyl]carbamate

> <CAS>
68608-13-9

$$$$