Mrv1909 01072022312D          

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M  END
> <DATABASE_ID>
DB04502

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC1=CC=CC=C1)CCS(=O)(=O)OC1=CC=CC=C1)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1

> <INCHI_KEY>
SUGQHICXCRBQOI-CDZUIXILSA-N

> <FORMULA>
C34H36N2O6S

> <MOLECULAR_WEIGHT>
600.724

> <EXACT_MASS>
600.229407584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.997867154986181e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
64.59555926885602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(3S)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
6.290599034333332

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.009835720980417

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.161127317834545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.579047696713462

> <JCHEM_POLAR_SURFACE_AREA>
110.80000000000001

> <JCHEM_REFRACTIVITY>
164.96560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04502

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-204

> <SYNONYMS>
Phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate

$$$$