54716343
  -OEChem-04252404162D

 30 31  0     1  0  0  0  0  0999 V2000
    5.9529    2.3021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7208   -2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2208   -0.6979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgIACAAACBbhgAYAAAMABgCIACFWUACAAAAAIgAICAAIAEBLFAIAgABOQAAHBgCTkQDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-hydroxy-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-1-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)-4-hydroxy-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12ClNO6/c11-6-4(14)1-2-12(9(6)17)10-8(16)7(15)5(3-13)18-10/h1-2,5,7-8,10,13-16H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
GLWRZDVTMJHWEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
277.0353148

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
277.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.0353148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
12  13  3
14  16  8
15  17  8
16  18  8
17  18  8
9  3  3
10  4  3
11  8  3
8  14  8
8  15  8

$$$$