Mrv1909 02232023062D          

 25 25  0  0  0  0            999 V2000
   -1.5469   -3.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.8931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2282    0.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    2.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.5358    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -1.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04083

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(\C=N\CCCC[C@H](N)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1

> <INCHI_KEY>
YQSOQJORMNSDJL-QFULYMJESA-N

> <FORMULA>
C14H22N3O7P

> <MOLECULAR_WEIGHT>
375.3141

> <EXACT_MASS>
375.119536585

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.785934876811823

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19580557448316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]hexanoic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-5.158728674410742

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0232430939810504

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4183321030493654

> <JCHEM_PKA_STRONGEST_BASIC>
9.945283102247812

> <JCHEM_POLAR_SURFACE_AREA>
175.55999999999997

> <JCHEM_REFRACTIVITY>
89.59079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04083

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(6)-(pyridoxal phosphate)-L-lysine

> <SYNONYMS>
(S)-2-amino-6-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-4-pyridine)methyleneamino]hexanoic acid; N6-((3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methylene)-L-lysine

$$$$