Mrv1909 11231916122D          

 42 45  0  0  0  0            999 V2000
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   -2.0856    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -5.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2482   -7.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -6.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -5.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    4.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9632    3.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    5.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0094    7.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2811    5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    5.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
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 38 40  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03104

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1

> <INCHI_KEY>
NKMPOVPTYDXGEC-MNRBYUMSSA-N

> <FORMULA>
C33H33N3O6

> <MOLECULAR_WEIGHT>
567.6316

> <EXACT_MASS>
567.236935803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
62.12407216071179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1Z)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoeth-1-en-1-yl]-2-formylphenyl}acetic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.118492081333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.460695061820871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7124305544879856

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7823183673768664

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
160.0754000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03104

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid

$$$$