Mrv1652304032019062D          

 23 22  0  0  0  0            999 V2000
    3.6829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  4  0  0  0
 18 14  2  0  0  0  0
 19 13  1  4  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062560

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31N3O4/c1-7-10(6)11(17)14(20)18-12(8(2)3)15(21)19-13(9(4)5)16(22)23/h8-13H,7,17H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
YHFPHRUWZMEOIX-UHFFFAOYSA-N

> <FORMULA>
C16H31N3O4

> <MOLECULAR_WEIGHT>
329.441

> <EXACT_MASS>
329.23145649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62551203931676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
0.46725767608931407

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.053971610967781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.460899799065582

> <JCHEM_PKA_STRONGEST_BASIC>
9.672810255624185

> <JCHEM_POLAR_SURFACE_AREA>
128.5

> <JCHEM_REFRACTIVITY>
87.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062560

> <GENERIC_NAME>
Ile-Val-Val

$$$$