148224
  -OEChem-10051723593D

 41 41  0     1  0  0  0  0  0999 V2000
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    4.5718   -0.5141   -0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084   -0.9454    0.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.0253    1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.1187    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    1.0007   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5461   -0.0762   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    0.0994    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -1.8728    0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.0762   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.7447   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630   -1.1208    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    2.2474   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.8605    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.1040    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.6239   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.2557    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    2.0292   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.8795   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2315   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0885   -1.6534    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

> <INCHI_KEY>
CZVQSYNVUHAILZ-UWVGGRQHSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.332

> <EXACT_MASS>
283.164439556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56606327471829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-5.749657862710963

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.9768165222068115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.195793012640257

> <JCHEM_PKA_STRONGEST_BASIC>
10.287055206935419

> <JCHEM_POLAR_SURFACE_AREA>
150.60999999999999

> <JCHEM_REFRACTIVITY>
73.1903

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$