56589731
  -OEChem-05102421162D

 83 83  0     1  0  0  0  0  0999 V2000
    9.0272    2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3005    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3005    6.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182    3.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0272    4.5316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    5.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4092    2.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7182    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2182    2.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3060    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254   11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    4.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649    0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579   10.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   11.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354   10.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   11.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154   11.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    7.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    7.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
  2 44  1  0  0  0  0
 13  3  1  1  0  0  0
  3 45  1  0  0  0  0
  4 16  1  0  0  0  0
  4 47  1  0  0  0  0
  5 31  2  0  0  0  0
  6 37  1  0  0  0  0
  6 83  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
 15  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 40  1  0  0  0  0
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 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 46  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
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 24 59  1  0  0  0  0
 25 29  1  0  0  0  0
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 27 65  1  0  0  0  0
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 32 36  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 37  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
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 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56589731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYCAAACBThgwYHGAZIFgCqACPzPAAQgAsygKAdSAGIAAiDWBIAiSAeQAAPiAIbAAP4+KKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;(E)-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(<I>E</I>)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2.C8H12N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-5,8,13-15H,1H2,(H2,9,16)/b10-9+;/t;3-,4-,5-,8-/m.1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGHSGJHLXDDNKN-GCEPRZJHSA-N

> <PUBCHEM_EXACT_MASS>
526.33664982

> <PUBCHEM_MOLECULAR_FORMULA>
C26H46N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
526.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)O.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.33664982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
14  16  6
12  2  5
13  3  5
15  8  6
8  17  8
8  9  8
9  18  8

$$$$