Mrv1909 01152019022D          

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    2.8418   -0.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5598   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04255

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
VZNNJZGVQVNHCM-CDNLURBZSA-N

> <FORMULA>
C35H43N3O8

> <MOLECULAR_WEIGHT>
633.7312

> <EXACT_MASS>
633.305015367

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.805434734496348e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86218086742463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.023966349

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.279110673951264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747927201496386

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526946851493

> <JCHEM_POLAR_SURFACE_AREA>
166.45

> <JCHEM_REFRACTIVITY>
170.15169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04255

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor BEA388

> <SYNONYMS>
[5-(2-hydroxy-indan-1-ylcarbamoyl)-3,4-dihydroxy-2,5-[dibenzyl-oxy]-pentanoyl]-valinyl-amido-methane

$$$$