Mrv1652304032019082D          

 38 39  0  0  0  0            999 V2000
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 21  1  4  0  0  0
 30 26  2  0  0  0  0
 31 22  1  4  0  0  0
 31 27  2  0  0  0  0
 32 24  1  4  0  0  0
 32 25  2  0  0  0  0
 33 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  2  0  0  0  0
 38 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062577

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C(C)C)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O6/c1-16(2)23(29)26(35)30-21(14-18-8-6-5-7-9-18)25(34)32-24(17(3)4)27(36)31-22(28(37)38)15-19-10-12-20(33)13-11-19/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38)

> <INCHI_KEY>
HRJFPLCYTCOZOV-UHFFFAOYSA-N

> <FORMULA>
C28H38N4O6

> <MOLECULAR_WEIGHT>
526.634

> <EXACT_MASS>
526.27913496

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.36137069157855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
2.4191208146457868

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6406786976236774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.163401478364375

> <JCHEM_PKA_STRONGEST_BASIC>
9.902785474056012

> <JCHEM_POLAR_SURFACE_AREA>
181.32

> <JCHEM_REFRACTIVITY>
143.16470000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062577

> <GENERIC_NAME>
Val-Phe-Val-Tyr

$$$$