Mrv0541 02231217082D          

 14 13  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03710

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=[NH2+])NCCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m1/s1

> <INCHI_KEY>
InChIKey=KRILJVOCVSUPMA-SSDOTTSWSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.951646191374692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.155551899

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H20N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.727459852486399

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
202.274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3930360394722054

> <JCHEM_PKA_STRONGEST_BASIC>
12.727868780910143

> <JCHEM_POLAR_SURFACE_AREA>
100.94

> <JCHEM_REFRACTIVITY>
65.15220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[(4R)-4-amino-4-carboxybutyl]amino}butylidene)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N5-(1-Imino-3-Butenyl)-L-Ornithine

$$$$