Mrv1909 01102015482D          

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M  END
> <DATABASE_ID>
DB04190

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](C[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
AHAVBKNGKPWROK-UMFPTGFGSA-N

> <FORMULA>
C38H40N2O7

> <MOLECULAR_WEIGHT>
636.7334

> <EXACT_MASS>
636.283551644

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6022183082816252e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9221556517465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5570785576666664

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.535437622831633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.989520695795749

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526046349666

> <JCHEM_POLAR_SURFACE_AREA>
137.35000000000002

> <JCHEM_REFRACTIVITY>
176.31649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04190

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]

$$$$