Mrv1652304092021222D          

 15 14  0  0  0  0            999 V2000
 9996.4806 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7657 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9088 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0491 9997.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6241 9998.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3345 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0491 9996.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3396 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6199 9997.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3345 9998.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0529 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7684 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4838 9998.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1972 9997.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011150

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
PGPFBXMCOQNMJO-VIFPVBQESA-N

> <FORMULA>
C10H23N3O2

> <MOLECULAR_WEIGHT>
217.3085

> <EXACT_MASS>
217.179026995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46381843200775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.2581203150750113

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6015113645043266

> <JCHEM_PKA_STRONGEST_BASIC>
10.876747894484607

> <JCHEM_POLAR_SURFACE_AREA>
101.36999999999999

> <JCHEM_REFRACTIVITY>
60.0439

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyhypusine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011150

> <GENERIC_NAME>
Deoxyhypusine

$$$$