Mrv1909 11061921102D          

 47 51  0  0  0  0            999 V2000
    2.3886    3.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -3.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6428   -3.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3863    1.8537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1243   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9025    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.8391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2591   -0.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8044   -1.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0664    0.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0607   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 13  2  1  6  0  0  0
 23  3  1  6  0  0  0
  3 32  1  0  0  0  0
 24  4  1  6  0  0  0
  4 33  1  0  0  0  0
 21  5  1  1  0  0  0
 22  6  1  1  0  0  0
  7 29  1  0  0  0  0
  8 25  2  0  0  0  0
  9 27  2  0  0  0  0
 12 10  1  6  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 14 11  1  6  0  0  0
 11 27  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H]1CO[C@H](CO)C1)C(=O)[C@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@@H](OCC1=CC=CC=C1)C(=O)N([H])[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+/m0/s1

> <INCHI_KEY>
HLBCBFBFJWGTFR-QKXNMUHCSA-N

> <FORMULA>
C34H40N2O9

> <MOLECULAR_WEIGHT>
620.6894

> <EXACT_MASS>
620.273380888

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28042177625409

> <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'-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.943881540333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.704637982589453

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.093460789264165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9412022590914386

> <JCHEM_POLAR_SURFACE_AREA>
166.81

> <JCHEM_REFRACTIVITY>
163.4312999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01887

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL]

> <SYNONYMS>
Inhibitor BEA369

$$$$