Mrv1909 11271903222D          

 43 46  0  0  0  0            999 V2000
    3.2441    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    2.8921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.7171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    4.0190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    4.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    3.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    4.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4191   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -0.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.9821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8237   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -4.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -4.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 23 17  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  0  0  0  0
 29 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 37  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03591

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1

> <INCHI_KEY>
LVZDQVATAQEMCX-NSOVKSMOSA-N

> <FORMULA>
C31H34F2N3O6P

> <MOLECULAR_WEIGHT>
613.5887

> <EXACT_MASS>
613.215328757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.9240955485252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.282839897333333

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.1322531743873085

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4927212785484469

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9377618123480667

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
157.33719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03591

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82209

$$$$