Mrv1909 11231916322D          

 13 12  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 10  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03144

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCNC(=N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
FQWRAVYMZULPNK-BYPYZUCNSA-N

> <FORMULA>
C6H14N4O3

> <MOLECULAR_WEIGHT>
190.2004

> <EXACT_MASS>
190.106590334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.037686164951225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-hydroxycarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-3.253280125167391

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819946694657775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1966503918756675

> <JCHEM_PKA_STRONGEST_BASIC>
10.476562170211386

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
66.18050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03144

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine

> <SYNONYMS>
N-omega-hydroxy-L-arginine

$$$$