Mrv1902 03061922582D          

 51 53  0  0  0  0            999 V2000
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   -0.7575    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9010   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1865    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0444   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9583    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
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 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
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 44 45  2  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04088

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCCCOC1=CC=CC(O)=C1C(=O)OC)C(=O)[C@H](CC1=CC=C(C=C1)N(C(=O)C(O)=O)C1=CC=CC=C1C(O)=O)N([H])C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1

> <INCHI_KEY>
JTJBRKLISQICDU-DEOSSOPVSA-N

> <FORMULA>
C34H35N3O12

> <MOLECULAR_WEIGHT>
677.6546

> <EXACT_MASS>
677.222073599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76738950154943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-N-{4-[(2S)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.6119316643333335

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4794318319763162

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.312129665674908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9896273261524513

> <JCHEM_POLAR_SURFACE_AREA>
218.1

> <JCHEM_REFRACTIVITY>
172.94129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04088

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid

$$$$