446124
  -OEChem-11191917383D

 24 23  0     1  0  0  0  0  0999 V2000
   -3.0601    1.3986   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.1013    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.0048    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -1.0638    1.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.0293   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.6924    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -1.4658   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.5498   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.0310    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5111   -1.0561   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    0.3913    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -0.2484   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.2523   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.3575   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    0.8408    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.4094   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.9059   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.2963    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.9223    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    1.6672   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    0.5274    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -1.5820   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.2824   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.3773    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02381

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOBHCUDVWOTEKO-VKHMYHEASA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1

> <INCHI_KEY>
KOBHCUDVWOTEKO-VKHMYHEASA-N

> <FORMULA>
C5H12N4O3

> <MOLECULAR_WEIGHT>
176.1738

> <EXACT_MASS>
176.09094027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.729279581910667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(N'-hydroxycarbamimidamido)butanoic acid

> <ALOGPS_LOGP>
-3.62

> <JCHEM_LOGP>
-3.6980791273184193

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819951141075428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.081517602457128

> <JCHEM_PKA_STRONGEST_BASIC>
10.561240412081888

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
61.535900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$