Mrv1909 12041922592D          

 23 23  0  0  0  0            999 V2000
   -2.0096   -4.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    4.3896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1086    3.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    1.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    2.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    3.7222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7986   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -3.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2812   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -1.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4810   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 13  6  1  1  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
 19  8  1  6  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   3  -1  12   1
M  END
> <DATABASE_ID>
DB02077

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC\N=C(/N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
IUFRDGFKAVLPFZ-CSMHCCOUSA-N

> <FORMULA>
C11H22N8O4

> <MOLECULAR_WEIGHT>
330.3436

> <EXACT_MASS>
330.176401232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.560433016194374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-[(2S)-2-amino-5-[(E)-[amino(nitroamino)methylidene]amino]pentanamido]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.5724504467005915

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.943517494623455

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.817989465483269

> <JCHEM_PKA_STRONGEST_BASIC>
8.988676697257798

> <JCHEM_POLAR_SURFACE_AREA>
203.79000000000002

> <JCHEM_REFRACTIVITY>
79.27440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02077

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-N(omega)-nitroarginine-(4R)-amino-L-proline amide

$$$$