69677226
  -OEChem-05142408312D

 40 41  0     1  0  0  0  0  0999 V2000
    5.0298   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -4.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -4.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    1.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -3.9350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118   -2.9839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -3.9350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2208   -2.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3086   -4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -4.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -2.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -3.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -5.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -5.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -5.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -5.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    4.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    3.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    4.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    5.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    5.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    5.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 29  1  0  0  0  0
 12  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
 14  7  1  1  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  1  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69677226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYCAAACBThgwYHEAbIFgAqAAMxNAAQgAsSgKAVQAGIAACDWBIAiCAeQAAPHCKTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-N-(1-oxobutyl)-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butanoyl-1-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butanoyl-1-[(2S,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyryl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O6/c1-2-3-7(18)14-11(21)10-13-5-16(15-10)12-9(20)8(19)6(4-17)22-12/h5-6,8-9,12,17,19-20H,2-4H2,1H3,(H,14,18,21)/t6-,8-,9-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASRRAPGOYOTWPF-GTBBIVDNSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
314.12263431

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NC(=O)C1=NN(C=N1)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)NC(=O)C1=NN(C=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12263431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  15  5
11  2  6
12  3  6
14  7  5
7  16  8
7  8  8
8  17  8
9  16  8
9  17  8

$$$$