21145593
  -OEChem-05251316462D

 36 38  0     1  0  0  0  0  0999 V2000
    5.2058   -0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    3.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    2.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.5955    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -1.5955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3968   -0.0566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4846   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -1.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -1.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -3.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -3.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -2.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    2.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    3.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    3.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  6  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21145593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAAABgAAAHgAYCAAADDzhggYvgBPIBgCqAhF3VACABAQRkgAYQAEYMECDUAIAwQAfQAAOByKTAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,5S)-5-(hydroxymethyl)-4-(1-triazolyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2R,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,5S)-5-(hydroxymethyl)-4-(1,2,3-triazol-1-yl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-1-[(2R,5S)-5-methylol-4-(triazol-1-yl)tetrahydrofuran-2-yl]pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8?,9-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPWUCLYZTKEZPT-VXRWAFEHSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
293.112404

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
293.2786

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N3C=CN=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)CO)N3C=CN=N3

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.112404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  6
15  18  8
17  19  8
18  20  8
10  5  3
5  17  8
5  7  8
13  6  6
6  15  8
6  16  8
7  9  8
8  16  8
8  20  8
9  19  8

$$$$