Mrv1909 11151919222D          

 41 43  0  0  0  0            999 V2000
    1.6499    1.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    1.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    2.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    1.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 29  2  0  0  0  0
  3 30  2  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 38  2  0  0  0  0
  7 39  2  0  0  0  0
 12  8  1  6  0  0  0
  8 29  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 28 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  2  0  0  0  0
 31 39  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01820

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCCCC)C(=O)[C@H](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=CC=CC=C12)N([H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

> <INCHI_KEY>
UESXELNYBIOROE-QHCPKHFHSA-N

> <FORMULA>
C29H31N3O7

> <MOLECULAR_WEIGHT>
533.5723

> <EXACT_MASS>
533.216200361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95615833130542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-N-{4-[(2S)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid

> <JCHEM_LOGP>
3.448051481999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.504466854937092

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.528974367045326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9399351522025516

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
143.0114

> <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>
DB01820

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid

$$$$