Mrv1909 11151919202D          

 22 21  0  0  0  0            999 V2000
   -2.1433   -1.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0044    3.7148    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4333    3.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -3.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  4  1  1  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  2  0  0  0  0
  1  2  1  0  0  0  0
 16 20  1  6  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3 14  2  0  0  0  0
M  CHG  2  11   1  12  -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>
KUZKVXUOMSVPOA-BQBZGAKWSA-N

> <FORMULA>
C10H22N8O4

> <MOLECULAR_WEIGHT>
318.3329

> <EXACT_MASS>
318.176401232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.283913907268364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.950490149315692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.305764811069757

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.900537315833699

> <JCHEM_PKA_STRONGEST_BASIC>
9.539474985852864

> <JCHEM_POLAR_SURFACE_AREA>
215.28

> <JCHEM_REFRACTIVITY>
87.09139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01821

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-N(omega)-Nitroarginine-2,4-L-diaminobutyric amide

$$$$