1051
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 26 26  0     0  0  0  0  0  0999 V2000
   -0.0198    1.6058    0.0109 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -5.5561    2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    2.1630   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    2.1391   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -3.6943    3.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0831    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -3.9290   -0.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -2.2466    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -3.2198    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.7812    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.5717    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -4.8808    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -2.6497   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -6.3238   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -2.8377    2.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.5347    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -0.5607    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -1.9056   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -6.6566   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -6.9356    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -6.4229   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -1.7944    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -5.8546    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.8889   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    3.1028   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACCAADAzhngYuhpIIExCoQxx3xISCgCA1YCAA2CE9TNgKJnbSlZOEcUhm4BHY2Qf+UAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
247.024574

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
247.141862

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

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.024574

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  13  8
8  13  8
8  14  8
9  10  8
9  14  8

$$$$