1053
  -OEChem-02210611492D

 29 29  0     0  0  0  0  0  0999 V2000
    2.5369   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1053

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4c8AAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgCAIEADhDAwAhi4GnhATSJJnFEOggIKERCBgMSA9oNgAJgqYTJOR0mJmCHCE2NgRwANQ8AcAAIAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[4-(aminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(aminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H

> <PUBCHEM_CACTVS_XLOGP>
-1.052

> <PUBCHEM_OPENEYE_MF>
C8H13N2O5P

> <PUBCHEM_OPENEYE_MW>
248.173

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CN)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CN)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
125.9

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
154034

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000529964

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, alpha-(dihydrogen phosphate)
4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol alpha-(dihydrogen phosphate)
4-22-00-06065 (Beilstein Handbook Reference)
4-Aminomethyl-3-hydroxy-2-methyl-5-((phosphonooxy)methyl)pyridine dihydrate
529-96-4
951-83-7
BRN 0233653
EINECS 208-471-6
PYRIDOXAMINE-5'-PHOSPHATE
Pyridoxamine 5-phosphate
Pyridoxamine phosphate
Pyridoxamine phosphate [JAN]
Pyridoxamine, 3-(dihydrogen phosphate)
Pyridoxamine, dihydrogen phosphate
Pyridoxamine-P

> <PUBCHEM_GENERIC_REGISTRY_NAME>
529-96-4
951-83-7

> <PUBCHEM_XREF_EXT_ID>
000529964

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000529964

> <PUBCHEM_CID_ASSOCIATIONS>
1053  1

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  6  8
5  10  8
5  8  8
6  7  8
7  8  8

$$$$