Mrv0541 02231215542D          

 17 16  0  0  1  0            999 V2000
    4.7586    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -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>
InChIKey=RMSWBHUVFNFNIZ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.981611012078623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
247.175672951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H21N7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.377279099589568

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
247.298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304250371150621

> <JCHEM_PKA_STRONGEST_BASIC>
9.723610828357675

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
75.42389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine

$$$$