Mrv1572004221605022D          

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M  END
> <DATABASE_ID>
CHEM018668

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCCCCCCCCCCCC1CCCC1)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)CCCCCCCCCCCCC2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H76N2O4S/c51-47(31-19-15-11-7-3-1-5-9-13-17-25-41-27-21-22-28-41)49-43-33-37-45(38-34-43)55(53,54)46-39-35-44(36-40-46)50-48(52)32-20-16-12-8-4-2-6-10-14-18-26-42-29-23-24-30-42/h33-42H,1-32H2,(H,49,51)(H,50,52)

> <INCHI_KEY>
OOSYXMPLIGBCDA-UHFFFAOYSA-N

> <FORMULA>
C48H76N2O4S

> <MOLECULAR_WEIGHT>
777.21

> <EXACT_MASS>
776.552580109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.13102007635025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-cyclopentyl-N-{4-[4-(13-cyclopentyltridecanamido)benzenesulfonyl]phenyl}tridecanamide

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
14.899081896000002

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.64934958512243

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.046994084703599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2586565121880304

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
232.8908

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-cyclopentyl-N-{4-[4-(13-cyclopentyltridecanamido)benzenesulfonyl]phenyl}tridecanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chaulmosulfone

> <CAS>
473-32-5

$$$$