Mrv1909 12011918402D          

 12 11  0  0  0  0            999 V2000
    2.1464    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.2107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4181   -1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -0.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -0.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.0348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  1  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
 11  9  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB02299

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1

> <INCHI_KEY>
ULEBESPCVWBNIF-BYPYZUCNSA-O

> <FORMULA>
C6H16N5O

> <MOLECULAR_WEIGHT>
174.2241

> <EXACT_MASS>
174.135485159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.753298785900455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({[(4S)-4-amino-4-carbamoylbutyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-2.295894032333334

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.310500053560574

> <JCHEM_PKA_STRONGEST_BASIC>
12.397484307144643

> <JCHEM_POLAR_SURFACE_AREA>
132.75

> <JCHEM_REFRACTIVITY>
56.5453

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02299

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arginineamide

> <SYNONYMS>
L-arginine amide(1+)

$$$$