Mrv0541 02241201202D          

 16 15  0  0  1  0            999 V2000
    6.2626   -9.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -9.0751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1205   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -9.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6929   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   -8.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4074   -9.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1219   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064  -10.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219   -8.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011140

> <DATABASE_NAME>
bmdb

> <SMILES>
NCC[C@H](O)CNCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9-/m0/s1

> <INCHI_KEY>
BZUIJMCJNWUGKQ-IUCAKERBSA-N

> <FORMULA>
C10H23N3O3

> <MOLECULAR_WEIGHT>
233.3079

> <EXACT_MASS>
233.173941617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.122924353451943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-{[(2S)-4-amino-2-hydroxybutyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-4.352758973955346

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.857385343352895

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.302232589043293

> <JCHEM_PKA_STRONGEST_BASIC>
10.391791600462117

> <JCHEM_POLAR_SURFACE_AREA>
121.60000000000001

> <JCHEM_REFRACTIVITY>
61.3618

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypusine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011140

> <GENERIC_NAME>
Hypusine

$$$$