9847474
 Wcorina  10100417273D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 32 32  0     0  0  0  0  0  0999 V2000
   -2.5690    1.8310    1.7094 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.3004    0.0214 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    3.5683    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.4277    3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.2420    1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.2838    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.5929   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.4743    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    1.7882   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -1.9608    2.3549 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7879    2.1622    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.6579    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    0.1570    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.6466    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.4349    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.8190    3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -2.5578    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -2.7787    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.9406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.1014    3.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.8182    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.1934    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.1680    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    2.0167    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -0.0081    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.2988    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.8064   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.3138    3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -3.6366    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -2.9705    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -3.7254    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -2.2488    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9847474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAMAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHggACCAADADBmgQ+gJMMEhCgQjBnRICCgCAxAiAI2CA4ZJgIIOLAkZGEYAhkwAHIyAewQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[1-hydroxy-2-(1-methyl-3-pyridin-1-iumyl)-1-phosphonoethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1-methylpyridin-1-ium-3-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
BBNRLGQPSIXFHZ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
298.02455

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14NO7P2+

> <PUBCHEM_MOLECULAR_WEIGHT>
298.146784

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.02455

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  17  8
13  14  8
13  15  8
15  16  8
16  17  8

$$$$