Mrv1652306031607472D          

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    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  9  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044139

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCOC(=O)NC1=CC=C(CC2=CC=C(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2)C=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)

> <INCHI_KEY>
NZFJKENHQWURBX-UHFFFAOYSA-N

> <FORMULA>
C31H30F18N4O8S2

> <MOLECULAR_WEIGHT>
992.69

> <EXACT_MASS>
992.121763224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.43225493618658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
9.149075324333332

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.431222007246927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.828762501179483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8596775974471003

> <JCHEM_POLAR_SURFACE_AREA>
151.41999999999996

> <JCHEM_REFRACTIVITY>
181.59899999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(N-ethylnonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate

> <CAS>
68608-14-0

$$$$