Mrv1909 12241914082D          

 43 46  0  0  0  0            999 V2000
    0.3820   -0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    0.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3578    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    1.9357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2040    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 30  2  0  0  0  0
  4 37  1  0  0  0  0
  5 37  2  0  0  0  0
  6 40  1  0  0  0  0
  7 40  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11  9  1  1  0  0  0
  9 19  1  0  0  0  0
 18 10  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 34  1  0  0  0  0
 29 33  2  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03712

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1

> <INCHI_KEY>
CEKLBQMULVLLTD-VMPREFPWSA-N

> <FORMULA>
C33H35N3O7

> <MOLECULAR_WEIGHT>
585.6469

> <EXACT_MASS>
585.247500489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9989714412796915

> <JCHEM_AVERAGE_POLARIZABILITY>
62.599133194759794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-(carboxymethyl)benzoic acid

> <JCHEM_LOGP>
3.160940029999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.111566042671294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4134887225396304

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9361825239893462

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
159.17909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03712

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU85053

> <SYNONYMS>
5-[(2S)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid

$$$$