Mrv0541 02231215482D          

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    3.4219   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7038   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3240   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2143   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2143   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -3.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5646   -3.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  8  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01887

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1C[C@H](CO1)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

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
InChIKey=HLBCBFBFJWGTFR-BPFPTIRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66040382980196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
620.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H40N2O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.943881540333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
620.6894

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.742279399417146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.159886003639308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9412022590914386

> <JCHEM_POLAR_SURFACE_AREA>
166.81

> <JCHEM_REFRACTIVITY>
163.4313

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor BEA369

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor BEA369

$$$$