Mrv1909 11151923462D          

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M  END
> <DATABASE_ID>
DB01934

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(O)C=C2)C2=CC(C[C@H](NC(=O)[C@H](C)NC1=O)C(O)=O)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32-,37+/m1/s1

> <INCHI_KEY>
YFSXYWAZCKMYJN-JBBOGOJTSA-N

> <FORMULA>
C42H60N6O11

> <MOLECULAR_WEIGHT>
824.973

> <EXACT_MASS>
824.432006776

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
88.58337312327484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,11S,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.0241629203333344

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.67706434982275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
216.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01934

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arylomycin A2

$$$$