Mrv1909 11191922202D          

 17 16  0  0  0  0            999 V2000
    2.1486    2.0669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4310    0.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    2.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    1.6544    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7175   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -2.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  1  0  0  0
  8  9  1  0  0  0  0
 11 17  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
DB02027

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1

> <INCHI_KEY>
RMSWBHUVFNFNIZ-ZETCQYMHSA-N

> <FORMULA>
C8H21N7O2

> <MOLECULAR_WEIGHT>
247.298

> <EXACT_MASS>
247.175672951

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.972277419823207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N-nitroguanidine

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.4827171768330802

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.97057148744589

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.98064180331937

> <JCHEM_PKA_STRONGEST_BASIC>
9.942346479457344

> <JCHEM_POLAR_SURFACE_AREA>
155.12

> <JCHEM_REFRACTIVITY>
74.4197

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02027

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine

> <SYNONYMS>
1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine

$$$$