Mrv0541 02231215452D          

 22 21  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.0493    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB01821

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=KUZKVXUOMSVPOA-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.415698864379213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
318.176401232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(1R)-3-amino-1-carbamoylpropyl]-5-(1-nitrocarbamimidamido)pentanamide

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.874266566499771

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
318.3329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.245742626684839

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.147285992221894

> <JCHEM_PKA_STRONGEST_BASIC>
9.427820207810578

> <JCHEM_POLAR_SURFACE_AREA>
217.96

> <JCHEM_REFRACTIVITY>
88.09559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-[(1R)-3-amino-1-carbamoylpropyl]-5-(1-nitrocarbamimidamido)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide

$$$$