Mrv1909 12141920272D          

 50 55  0  0  0  0            999 V2000
   -3.3906   -0.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6555    0.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3390   -0.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2319    0.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2378   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.0508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4865    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    0.0395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8374    0.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4192   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.4464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2442    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -2.3113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.1756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 30  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  9  8  1  6  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 36  1  0  0  0  0
 30 38  1  0  0  0  0
 31 33  1  0  0  0  0
 31 48  1  6  0  0  0
 32 34  1  0  0  0  0
 32 45  2  0  0  0  0
 33 34  1  0  0  0  0
 34 46  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 47  1  6  0  0  0
 37 41  1  0  0  0  0
 37 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 43 45  1  0  0  0  0
 43 44  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02629

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)[C@@H](OCC1=C(F)C=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1F)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
LYHLPPXMBKMSSZ-JQFCFGFHSA-N

> <FORMULA>
C38H38F2N2O8

> <MOLECULAR_WEIGHT>
688.7137

> <EXACT_MASS>
688.259622612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.157066126280845e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
70.01460910486863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1521877493333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.125390213894399

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.597060362169643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745269468515346

> <JCHEM_POLAR_SURFACE_AREA>
157.57999999999998

> <JCHEM_REFRACTIVITY>
177.84639999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02629

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00661; EXPT00657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]

> <SYNONYMS>
Inhibitor BEA403

$$$$