Mrv1909 12201918312D          

 30 31  0  0  0  0            999 V2000
   -1.4289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  5  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03471

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CCC(O)=O)CCC1=CC=CC=C1)C(=O)CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1

> <INCHI_KEY>
SMNHQYPORNSAQH-HSZRJFAPSA-N

> <FORMULA>
C25H33NO3

> <MOLECULAR_WEIGHT>
395.5344

> <EXACT_MASS>
395.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9960778454192588

> <JCHEM_AVERAGE_POLARIZABILITY>
46.789454701037585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.771698189333334

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.931823091969507

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595231244317814

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7762532642170046

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
116.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03471

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid

$$$$