Mrv1909 11151918552D          

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    3.2442    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0067    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0067   -1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0194   -3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0067    1.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8942    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1817    2.9641    0.0000 O   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
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  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
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  8 45  2  0  0  0  0
 10  9  1  0  0  0  0
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 38 39  1  0  0  0  0
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 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01908

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)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/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1

> <INCHI_KEY>
MWEWSHNGVWABKG-SVBPBHIXSA-N

> <FORMULA>
C32H36N3O9P

> <MOLECULAR_WEIGHT>
637.6167

> <EXACT_MASS>
637.218916277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.45963231402663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.629400000000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5185214995017025

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6108791678836991

> <JCHEM_PKA_STRONGEST_BASIC>
-1.939045727374257

> <JCHEM_POLAR_SURFACE_AREA>
182.56999999999996

> <JCHEM_REFRACTIVITY>
164.3515

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01908

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU85493

$$$$