Mrv1909 01072022192D          

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M  END
> <DATABASE_ID>
DB04525

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCNC(=O)[C@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1

> <INCHI_KEY>
PUAJYWYRZTYQKS-GOTSBHOMSA-N

> <FORMULA>
C30H37N3O10

> <MOLECULAR_WEIGHT>
599.6289

> <EXACT_MASS>
599.247894419

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9982884914226573

> <JCHEM_AVERAGE_POLARIZABILITY>
62.15308784898589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethoxy)-5-[(2S)-2-[(2S)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.0042278556666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8476999491118433

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9861190932810753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.197718044077856

> <JCHEM_POLAR_SURFACE_AREA>
208.42999999999998

> <JCHEM_REFRACTIVITY>
152.36730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04525

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide

$$$$