646522
  -OEChem-04262419552D

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    6.5519    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7275    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4246    6.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0621   -0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
646522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJEgAAwAAAAAAAAAAAB/AAAHgQYAAAACATl0wazFofMFEiqAKtytASS2AtkILAdyIGejMiPLjKEvTuHOSrk3hOaqYeYUQIAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-2-[[4-(2-furylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-2-[[4-(2-furanylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-2-[[4-(2-furfuryl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O5S/c1-28-18-8-2-3-9-19(18)31-14-20-24-25-22(26(20)13-17-7-5-11-30-17)32-15-21(27)23-12-16-6-4-10-29-16/h2-11H,12-15H2,1H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NOICWUXZKYAVET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
454.13109099

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.13109099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
16  19  8
18  23  8
18  25  8
19  21  8
23  26  8
24  28  8
25  27  8
26  29  8
27  29  8
28  30  8
3  14  8
3  21  8
30  31  8
4  24  8
4  31  8
7  12  8
7  13  8
8  12  8
8  9  8
9  13  8

$$$$