Mrv1652306031608472D          

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M  END
> <DATABASE_ID>
CHEM045050

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CN(CC(=O)OCC)C(=O)OC1=C(C#N)C(C(O)=O)=C2NC(NN12)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50)

> <INCHI_KEY>
BYLFDXMFLKOKHK-UHFFFAOYSA-N

> <FORMULA>
C41H59N5O8

> <MOLECULAR_WEIGHT>
749.95

> <EXACT_MASS>
749.43636388

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.57125501479854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-di-tert-butyl-5-methylcyclohexyl)-1H,2H,3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
8.404161530666672

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.35827397759578

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659510333075787

> <JCHEM_PKA_STRONGEST_BASIC>
-6.853558791740668

> <JCHEM_POLAR_SURFACE_AREA>
172.21999999999997

> <JCHEM_REFRACTIVITY>
216.301

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-di-tert-butyl-5-methylcyclohexyl)-1H,3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-6-di-tert-butyl-4-methylcyclohexyl 5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

$$$$